################################################################################# 1-ONO2-2-ethoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- 1-ONO2-2-ethoxy.mmt 1.170e+40 0.00 0.00 2.341e+40 36.5 1-ONO2-2-ethoxy.mtp 1.244e+40 0.30 0.30 1.497e+40 23.3 1-ONO2-2-ethoxy.tmm 1.166e+40 0.27 0.27 1.470e+40 22.9 1-ONO2-2-ethoxy.ttm 1.495e+40 0.32 0.32 8.683e+39 13.5 1-ONO2-2-ethoxy.pmm 9.092e+39 1.21 1.21 2.366e+39 3.69 Total 6.412e+40 100 1-ONO2-2-ethoxy.mmt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -433.46863319 E(CCSD/Aug-CC-pVTZ) (Hartree): -433.39827682 T1 diagnostic: 0.023533 E(MP2/Aug-CC-pVTZ) (Hartree): -433.38099124 E(MP3/Aug-CC-pVTZ) (Hartree): -433.38173912 E(PMP2/Aug-CC-pVTZ) (Hartree): -433.38731292 E(PMP3/Aug-CC-pVTZ) (Hartree): -433.38628006 E(PUHF/Aug-CC-pVTZ) (Hartree): -431.91969795 E(UHF/Aug-CC-pVTZ) (Hartree): -431.91231763 E(UM062X/Aug-CC-pVTZ) (Hartree): -434.04922377 Electronic state : 2-A Cartesian coordinates (Angs): C -1.721308 0.431955 0.240490 C -0.794176 0.263563 -0.950532 O -2.322031 -0.723444 0.648764 H -1.175004 0.828890 1.110349 H -2.486015 1.191273 0.020591 H -0.439711 1.223179 -1.320816 O 0.317596 -0.592912 -0.657088 H -1.303527 -0.275941 -1.745996 N 1.323465 0.001577 0.082434 O 2.225756 -0.732694 0.321916 O 1.182792 1.155108 0.388794 Rotational constants (GHz): 5.8825700 1.6743300 1.5941800 Vibrational harmonic frequencies (cm-1): 64.7151 89.8686 156.0412 272.0757 402.0716 471.6325 546.8426 631.7451 713.7910 820.9062 903.8950 923.8566 982.0165 1095.8501 1126.1176 1190.2132 1310.9459 1360.0059 1376.0952 1391.8163 1426.1796 1482.9788 1762.5029 2980.7018 3007.9665 3109.9383 3166.8767 Zero-point correction (Hartree): 0.074650 1-ONO2-2-ethoxy.mtp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -434.04894536 Electronic state : 2-A Cartesian coordinates (Angs): C -2.098468 -0.165795 -0.389682 C -0.720388 -0.728165 -0.107559 O -2.588377 0.649967 0.590787 H -2.119169 0.375924 -1.345934 H -2.814745 -0.992835 -0.511554 H -0.451176 -1.506616 -0.820905 O 0.173810 0.383717 -0.246834 H -0.664656 -1.121563 0.905656 N 1.496429 0.083310 0.021388 O 1.753288 -1.049208 0.320174 O 2.222263 1.018734 -0.088318 Rotational constants (GHz): 7.3819300 1.4318700 1.2833100 Vibrational harmonic frequencies (cm-1): 72.3662 90.9454 165.3928 234.5121 322.5684 487.4810 569.1617 637.2440 766.0272 822.1766 929.7662 951.2453 1011.2646 1098.0902 1108.7716 1212.0785 1282.3185 1357.1466 1374.5602 1406.9842 1436.9708 1506.1645 1763.6928 2984.5045 3016.5025 3093.7330 3154.2714 Zero-point correction (Hartree): 0.074851 1-ONO2-2-ethoxy.pmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -434.04788015 Electronic state : 2-A Cartesian coordinates (Angs): C 1.934571 0.010027 -0.180691 C 0.919277 -0.979715 0.377192 O 1.454867 1.283412 -0.280722 H 2.880121 -0.037759 0.374058 H 2.167690 -0.266284 -1.223902 H 0.708840 -0.788571 1.425472 O -0.282919 -0.921177 -0.386473 H 1.271535 -2.002555 0.258185 N -1.209942 0.031803 0.043910 O -1.044834 0.529615 1.117111 O -2.087324 0.194484 -0.739939 Rotational constants (GHz): 5.0870900 2.0143500 1.8452200 Vibrational harmonic frequencies (cm-1): 69.1053 101.1448 139.8272 288.6884 388.9141 511.5325 615.3578 687.8977 806.9437 818.9461 894.7986 925.6606 1031.5356 1068.5891 1113.6531 1211.6296 1284.6920 1325.9979 1371.3007 1391.5648 1430.6616 1488.1727 1777.4499 2955.8945 3031.8207 3116.1475 3174.7838 Zero-point correction (Hartree): 0.075231 1-ONO2-2-ethoxy.tmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -434.04900716 Electronic state : 2-A Cartesian coordinates (Angs): C 1.621911 0.122968 -0.479915 C 0.769937 -0.599031 0.556842 O 2.915020 0.270994 -0.078019 H 1.586660 -0.392360 -1.451184 H 1.234302 1.135632 -0.674750 H 0.682245 -0.018704 1.471786 O -0.528014 -0.931417 0.045690 H 1.201233 -1.571761 0.781049 N -1.422120 0.125603 0.000628 O -1.037979 1.195040 0.386443 O -2.486613 -0.181573 -0.428221 Rotational constants (GHz): 7.8505900 1.4583100 1.3425200 Vibrational harmonic frequencies (cm-1): 82.0420 83.4913 131.1971 300.6694 358.2536 424.0786 575.5904 666.6437 709.9138 821.0876 915.3630 936.0339 1049.2705 1098.0095 1103.1648 1223.4968 1311.9824 1327.4179 1377.2077 1402.6403 1434.6506 1492.2403 1765.3824 2976.1330 3005.0975 3117.1666 3175.5929 Zero-point correction (Hartree): 0.074869 1-ONO2-2-ethoxy.ttm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -434.04860790 Cartesian coordinates (Angs): C -1.955033 -0.619577 -0.169539 C -0.447861 -0.694918 0.022897 O -2.555718 -1.840167 -0.089252 H -2.419115 0.045665 0.574322 H -2.210590 -0.170568 -1.141341 H 0.013625 -1.313236 -0.744752 O 0.004724 0.659189 -0.092185 H -0.198761 -1.093602 1.004523 N 1.372540 0.816172 0.053959 O 2.018764 -0.171718 0.256121 O 1.727235 1.946985 -0.044753 Rotational constants (GHz): 9.7728500 1.2512400 1.1246100 Vibrational harmonic frequencies (cm-1): 77.7634 ( A) 96.0126 ( A) 158.8426 ( A) 159.7097 ( A) 351.4370 ( A) 411.6250 ( A) 518.0418 ( A) 656.0522 ( A) 748.6073 ( A) 819.8490 ( A) 913.4807 ( A) 947.7814 ( A) 1079.1845 ( A) 1089.7565 ( A) 1122.3005 ( A) 1211.0556 ( A) 1286.4809 ( A) 1325.9348 ( A) 1370.9274 ( A) 1407.4491 ( A) 1445.1971 ( A) 1521.5052 ( A) 1766.8394 ( A) 2979.0956 ( A) 3001.1677 ( A) 3098.7265 ( A) 3157.7022 ( A) Zero-point correction (Hartree): 0.074547 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- 1-ONO2-2-ethoxy_ts1.tmt 4.212e+40 0.24 0.24 5.664e+40 42.5 1-ONO2-2-ethoxy_ts1.ppp 6.175e+40 0.63 0.63 4.268e+40 32 1-ONO2-2-ethoxy_ts1.pmt 1.697e+40 0.00 0.00 3.393e+40 25.5 Total 1.333e+41 100 1-ONO2-2-ethoxy_ts1.pmt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -433.43996589 E(CCSD/Aug-CC-pVTZ) (Hartree): -433.36474329 T1 diagnostic: 0.032494 E(MP2/Aug-CC-pVTZ) (Hartree): -433.34402863 E(MP3/Aug-CC-pVTZ) (Hartree): -433.33744539 E(PMP2/Aug-CC-pVTZ) (Hartree): -433.36317208 E(PMP3/Aug-CC-pVTZ) (Hartree): -433.35157153 E(PUHF/Aug-CC-pVTZ) (Hartree): -431.88167272 E(UHF/Aug-CC-pVTZ) (Hartree): -431.85963191 E(UM062X/Aug-CC-pVTZ) (Hartree): -434.01960039 Electronic state : 2-A Cartesian coordinates (Angs): C -2.109460 -0.253152 -0.227216 C -0.714716 1.271483 0.260209 O -1.443119 -1.266982 -0.041120 H -2.849268 0.088750 0.514698 H -2.214978 0.172737 -1.238473 H -0.623866 1.111733 1.324186 O 0.356494 0.947518 -0.505539 H -1.194187 2.159681 -0.126157 N 1.200160 -0.076725 0.041643 O 1.944847 -0.502899 -0.770529 O 1.070057 -0.315863 1.196725 Rotational constants (GHz): 4.4628700 2.0212800 1.8036000 Vibrational harmonic frequencies (cm-1): i432.8338 67.8388 97.1110 113.9430 234.5499 314.4349 413.8985 563.3044 595.6426 634.8812 682.9126 788.9612 863.0523 934.6336 1124.6661 1179.8055 1224.4069 1247.9819 1378.7803 1466.2255 1484.7528 1643.3749 1821.8553 2941.4508 3008.8761 3157.4618 3289.9132 Zero-point correction (Hartree): 0.071249 1-ONO2-2-ethoxy_ts1.ppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -434.01850470 Electronic state : 2-A Cartesian coordinates (Angs): C 2.026483 -0.369496 -0.484679 C 0.592692 -0.403138 1.080166 O 2.438271 0.785570 -0.469204 H 2.592142 -1.182258 0.001855 H 1.267356 -0.694666 -1.214612 H 1.205231 0.004500 1.869699 O -0.398284 0.483699 0.779516 H 0.326719 -1.451057 1.070697 N -1.381985 0.010291 -0.121999 O -1.266182 -1.112489 -0.510404 O -2.202881 0.829125 -0.355729 Rotational constants (GHz): 5.3527000 1.5156400 1.4742600 Vibrational harmonic frequencies (cm-1): i439.4071 26.3091 74.4253 114.0442 200.5661 326.0627 399.4408 573.7424 602.8021 648.1344 715.5438 797.1685 883.0742 936.0133 1126.4411 1171.7602 1226.0226 1247.9569 1375.6719 1465.2107 1485.0800 1645.0953 1800.5710 2937.7549 3008.1921 3155.0087 3291.9332 Zero-point correction (Hartree): 0.071156 1-ONO2-2-ethoxy_ts1.tmt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -433.43910496 E(CCSD/Aug-CC-pVTZ) (Hartree): -433.36478306 T1 diagnostic: 0.033903 E(MP2/Aug-CC-pVTZ) (Hartree): -433.33907387 E(MP3/Aug-CC-pVTZ) (Hartree): -433.33606973 E(PMP2/Aug-CC-pVTZ) (Hartree): -433.36184222 E(PMP3/Aug-CC-pVTZ) (Hartree): -433.35326619 E(PUHF/Aug-CC-pVTZ) (Hartree): -431.88960515 E(UHF/Aug-CC-pVTZ) (Hartree): -431.86368235 E(UM062X/Aug-CC-pVTZ) (Hartree): -434.01912287 Electronic state : 2-A Cartesian coordinates (Angs): C 1.948976 -0.222405 0.656138 C 0.597732 0.695761 -0.698316 O 2.991472 -0.273534 0.010542 H 1.775629 0.576690 1.395310 H 1.293931 -1.104556 0.746522 H 0.583389 -0.060141 -1.468441 O -0.577623 0.943996 -0.047245 H 1.128410 1.622552 -0.853782 N -1.484867 -0.146368 0.011303 O -2.469585 0.129682 0.607305 O -1.152705 -1.156408 -0.526310 Rotational constants (GHz): 6.7539500 1.3262900 1.2558800 Vibrational harmonic frequencies (cm-1): i401.4987 54.9238 66.2209 90.5908 216.2991 315.0682 399.7093 545.5375 615.3636 641.4809 710.6580 795.1319 877.9671 941.5109 1133.9508 1160.4686 1218.6319 1247.5758 1375.4882 1465.7352 1490.4543 1642.1958 1803.1937 2940.9420 3008.8965 3168.7007 3302.9198 Zero-point correction (Hartree): 0.071146 ################################################################################# 1-ONO2-2-propoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 1-ONO2-2-propoxyl.ppt 3.408e+41 0.30 0.30 2.049e+41 31 1-ONO2-2-propoxyl.tmt 1.776e+41 0.00 0.00 1.776e+41 26.9 1-ONO2-2-propoxyl.tpt 1.256e+41 0.06 0.06 1.134e+41 17.2 1-ONO2-2-propoxyl.mtt 9.488e+40 0.16 0.16 7.298e+40 11 1-ONO2-2-propoxyl.mpt 1.013e+41 0.57 0.57 3.840e+40 5.81 1-ONO2-2-propoxyl.mmt 7.721e+40 0.70 0.70 2.349e+40 3.55 1-ONO2-2-propoxyl.ttt 7.815e+40 1.05 1.05 1.317e+40 1.99 1-ONO2-2-propoxyl.pmt 6.961e+40 1.20 1.20 9.114e+39 1.38 1-ONO2-2-propoxyl.ptt 6.411e+40 1.22 1.22 8.122e+39 1.23 Total 6.612e+41 100 1-ONO2-2-propoxyl.mmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36114652 Electronic state : 2-A Cartesian coordinates (Angs): C 0.521368 0.995620 0.201903 C 1.476948 -0.031595 -0.412739 O -0.754968 0.924596 -0.423146 H 0.428803 0.848156 1.275282 H 0.865394 2.008747 0.003964 C 2.837932 -0.018645 0.269453 O 0.910646 -1.275453 -0.480738 H 1.591852 0.228458 -1.481709 N -1.621172 -0.026630 0.118918 O -2.573869 -0.214915 -0.565030 O -1.340841 -0.498392 1.180636 H 2.731940 -0.328316 1.308721 H 3.273806 0.980045 0.247563 H 3.511185 -0.709649 -0.231734 Rotational constants (GHz): 4.7724500 1.2755200 1.2157500 Vibrational harmonic frequencies (cm-1): 57.3439 72.5589 113.4621 213.0502 258.4366 345.1431 370.5267 443.6332 482.0913 664.6197 686.9111 814.8772 852.8879 904.2664 920.4177 952.8240 1053.2590 1099.9224 1112.4144 1187.6245 1194.1042 1268.2166 1321.0475 1363.7687 1401.4662 1417.6823 1484.4280 1492.2351 1500.8426 1774.6342 2932.4646 3070.3882 3112.0290 3143.1035 3163.8324 3167.6194 Zero-point correction (Hartree): 0.103461 1-ONO2-2-propoxyl.mpt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71683322 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63853457 T1 diagnostic: 0.022205 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61165236 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62183089 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61792660 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62633991 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97330698 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96598555 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36162732 Electronic state : 2-A Cartesian coordinates (Angs): C 0.394652 0.498199 0.006766 C 1.687563 -0.237082 -0.297442 O -0.650285 -0.448471 -0.252913 H 0.367978 0.801233 1.052662 H 0.266726 1.368431 -0.636362 C 2.884070 0.720632 -0.160111 O 1.924966 -1.256592 0.589556 H 1.670136 -0.630078 -1.321622 N -1.921619 0.030542 -0.003399 O -2.776490 -0.767961 -0.218423 O -2.017430 1.161471 0.384624 H 2.925288 1.123043 0.850448 H 2.770139 1.537770 -0.870039 H 3.807256 0.187725 -0.369323 Rotational constants (GHz): 5.5150400 1.0292900 0.9176700 Vibrational harmonic frequencies (cm-1): 66.3467 72.4960 142.3122 168.6022 209.6704 286.5224 340.8464 407.0025 489.6610 636.9167 746.8129 821.7791 891.1959 933.8575 944.4785 957.0262 1031.6363 1076.7530 1107.7356 1172.8798 1251.2607 1278.2228 1351.3979 1383.3997 1400.0206 1434.0720 1483.3337 1500.6813 1508.2766 1761.7353 3022.5046 3080.2160 3088.3093 3148.6067 3160.8996 3176.3512 Zero-point correction (Hartree): 0.103734 1-ONO2-2-propoxyl.mtt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71690830 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63838545 T1 diagnostic: 0.022290 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61174095 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62174889 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61782505 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62611355 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97177106 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96464932 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36175882 Electronic state : 2-A Cartesian coordinates (Angs): C 0.440657 0.042660 0.930447 C 1.379764 -0.044907 -0.268069 O -0.818324 -0.596584 0.690418 H 0.849558 -0.537342 1.756055 H 0.282522 1.072010 1.244228 C 2.669429 0.736996 -0.018280 O 1.639906 -1.341612 -0.625659 H 0.879693 0.385233 -1.151753 N -1.699237 0.138194 -0.078738 O -2.730481 -0.418964 -0.273312 O -1.342838 1.223643 -0.452969 H 3.184206 0.338477 0.855841 H 2.448208 1.788926 0.154310 H 3.325262 0.644970 -0.879932 Rotational constants (GHz): 4.5808900 1.2079600 1.1125200 Vibrational harmonic frequencies (cm-1): 55.8650 80.7647 114.0334 193.7203 243.3190 311.4933 339.1054 417.2506 481.6519 657.2737 717.4685 821.5279 862.4393 876.6986 928.9874 963.1161 972.1283 1078.3018 1123.5038 1180.9692 1207.2834 1288.5761 1336.6847 1371.1729 1395.6676 1421.1055 1478.9269 1489.7175 1500.0221 1759.1597 2967.7995 3073.3285 3106.7599 3147.3872 3164.6487 3170.6298 Zero-point correction (Hartree): 0.103198 1-ONO2-2-propoxyl.pmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36040902 Electronic state : 2-A Cartesian coordinates (Angs): C -0.520841 -0.714025 0.894396 C -1.687177 0.058450 0.286131 O 0.526666 -0.937594 -0.058562 H -0.127230 -0.215380 1.776061 H -0.845677 -1.719375 1.154255 C -1.273590 1.388209 -0.366951 O -2.330760 -0.657824 -0.690830 H -2.398082 0.290277 1.092332 N 1.561065 -0.016297 -0.051064 O 2.358950 -0.214222 -0.910024 O 1.552478 0.841411 0.787258 H -0.594604 1.201246 -1.197459 H -0.774755 2.010487 0.372526 H -2.156125 1.896856 -0.744466 Rotational constants (GHz): 4.0349900 1.3583700 1.2734800 Vibrational harmonic frequencies (cm-1): 64.2741 79.4518 113.2798 250.6342 263.2037 284.0475 311.4377 435.5975 550.4122 653.1225 688.7135 814.2518 833.4428 873.6574 920.5479 948.3370 1021.4997 1032.6267 1124.2880 1131.9668 1240.4701 1321.0468 1355.5462 1369.2326 1393.3778 1429.5887 1473.5030 1483.3055 1514.5935 1761.6219 2992.0953 3082.5283 3114.3435 3162.9157 3172.6700 3177.9051 Zero-point correction (Hartree): 0.103519 1-ONO2-2-propoxyl.ppt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71610968 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63783014 T1 diagnostic: 0.022149 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61106951 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62109642 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61727041 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62555048 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97233559 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96509547 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36104852 Electronic state : 2-A Cartesian coordinates (Angs): C 0.361864 -0.784882 -0.335649 C 1.813804 -0.387987 -0.107025 O -0.432401 0.315539 0.122194 H 0.164524 -0.965041 -1.392638 H 0.116361 -1.676565 0.237931 C 2.174772 0.976128 -0.716044 O 2.154066 -0.353956 1.221043 H 2.443699 -1.146913 -0.594263 N -1.794413 0.104659 0.042047 O -2.436493 1.024392 0.438582 O -2.164949 -0.943727 -0.406886 H 1.641232 1.767329 -0.195719 H 1.886126 0.987008 -1.766128 H 3.244525 1.144030 -0.630664 Rotational constants (GHz): 4.6366700 1.1094200 1.0563000 Vibrational harmonic frequencies (cm-1): 42.0875 71.7472 77.3723 158.7985 174.6102 235.1806 279.0478 380.3268 551.2610 614.5785 765.3248 822.1704 823.8001 860.5497 946.8441 958.5213 1018.2634 1032.7140 1126.6626 1156.9007 1220.8514 1291.7902 1360.6766 1374.2590 1397.0035 1433.0012 1483.3723 1503.0287 1512.2235 1761.6883 2986.3201 3083.8004 3089.0513 3149.2556 3164.4664 3181.2843 Zero-point correction (Hartree): 0.102720 1-ONO2-2-propoxyl.ptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36093181 Electronic state : 2-A Cartesian coordinates (Angs): C 0.508797 0.063972 1.162100 C 1.578715 0.444956 0.137782 O -0.477976 -0.770927 0.560759 H 0.937704 -0.547246 1.954645 H 0.041349 0.943962 1.594015 C 2.318783 -0.798987 -0.392490 O 1.026841 1.022857 -0.974031 H 2.309867 1.110707 0.614458 N -1.531352 -0.090652 -0.054824 O -2.194453 -0.804944 -0.734535 O -1.666028 1.071239 0.186182 H 1.606404 -1.491920 -0.833616 H 2.827240 -1.279547 0.442088 H 3.052058 -0.506844 -1.139170 Rotational constants (GHz): 3.9407100 1.4271600 1.3668000 Vibrational harmonic frequencies (cm-1): 68.1129 76.5166 106.5888 218.6026 262.7636 301.1586 395.9236 435.8047 563.1574 679.9257 694.7752 811.3719 835.6747 906.6670 927.2163 945.6941 1019.0098 1086.6148 1119.3580 1154.2560 1278.5437 1295.7175 1338.3076 1371.0050 1388.3196 1435.5758 1478.6092 1489.0429 1506.7811 1776.1334 3014.3033 3079.8409 3110.0402 3162.5801 3171.9404 3176.7196 Zero-point correction (Hartree): 0.104073 1-ONO2-2-propoxyl.tmt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71715284 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63848882 T1 diagnostic: 0.023041 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61117212 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62129942 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61770949 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62601092 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97174311 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96413222 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36190957 Electronic state : 2-A Cartesian coordinates (Angs): C 0.463582 -0.453694 0.889308 C 1.428967 -0.118590 -0.249717 O -0.744388 0.319720 0.859448 H 0.234071 -1.516065 0.901443 H 0.908977 -0.162971 1.839170 C 1.701926 1.377435 -0.396045 O 2.587707 -0.829103 -0.087090 H 1.015067 -0.494647 -1.200782 N -1.661076 -0.072097 -0.099472 O -2.640822 0.601166 -0.112427 O -1.378805 -1.013912 -0.787656 H 2.150280 1.762039 0.519706 H 0.775052 1.917341 -0.580158 H 2.387702 1.545118 -1.222546 Rotational constants (GHz): 4.4338500 1.2240100 1.1400200 Vibrational harmonic frequencies (cm-1): 28.2274 73.2911 120.9859 197.2714 255.6652 308.8093 355.0114 419.8395 438.0264 666.7679 715.1750 821.6691 846.5660 874.3876 927.1138 942.0880 999.8312 1080.6774 1137.3223 1185.0083 1208.7192 1280.9104 1314.1729 1375.3377 1396.4692 1418.3274 1481.8039 1490.3565 1499.1232 1762.3316 2958.0203 3075.2319 3109.3904 3151.4499 3170.0283 3170.6991 Zero-point correction (Hartree): 0.103101 1-ONO2-2-propoxyl.tpt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71714310 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63874857 T1 diagnostic: 0.022932 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61124869 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62153119 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61786368 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62630155 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97340785 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96571825 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36193371 Electronic state : 2-A Cartesian coordinates (Angs): C 0.387729 -0.609610 0.040640 C 1.730939 -0.011958 -0.365738 O -0.591394 0.387746 -0.278798 H 0.184923 -1.520791 -0.518634 H 0.369964 -0.827445 1.108097 C 2.111626 1.205782 0.493179 O 2.728583 -0.934213 -0.198523 H 1.702228 0.311432 -1.414882 N -1.894623 0.017134 -0.001046 O -2.689927 0.858422 -0.275974 O -2.067969 -1.070419 0.469950 H 2.206759 0.904186 1.535115 H 1.326944 1.954207 0.404841 H 3.055431 1.620895 0.151051 Rotational constants (GHz): 5.2765500 1.0392200 0.9226600 Vibrational harmonic frequencies (cm-1): 58.9481 74.5298 150.6685 157.1690 233.4164 255.7985 290.8804 387.4997 438.6832 649.9982 747.5253 820.4234 863.5753 885.6320 936.2884 954.1612 1035.0038 1089.3607 1118.2948 1170.1702 1243.2765 1259.0076 1340.2603 1381.5962 1396.5335 1433.1089 1486.0255 1501.6428 1518.2528 1764.0211 3003.1158 3079.4587 3092.1853 3153.6492 3161.1749 3177.5888 Zero-point correction (Hartree): 0.103221 1-ONO2-2-propoxyl.ttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36072143 Electronic state : 2-A Cartesian coordinates (Angs): C 0.516962 -0.954989 0.352975 C 1.588809 -0.137040 -0.364707 O -0.727806 -0.917147 -0.358901 H 0.789523 -2.008086 0.350713 H 0.387205 -0.614992 1.376572 C 1.309732 1.375334 -0.356802 O 2.802682 -0.317490 0.243425 H 1.662139 -0.453010 -1.414900 N -1.650941 0.026180 0.069690 O -2.628362 0.049723 -0.607496 O -1.383134 0.683762 1.034207 H 1.233963 1.736888 0.666392 H 0.370994 1.570203 -0.872765 H 2.112710 1.895130 -0.872515 Rotational constants (GHz): 4.7287300 1.2224800 1.1297900 Vibrational harmonic frequencies (cm-1): 57.8208 83.2084 106.8225 247.8159 278.2315 285.3530 368.0410 394.7487 446.9372 675.2743 689.2686 815.1650 844.4030 882.7012 913.7372 941.5062 1041.1429 1072.1585 1109.7515 1172.6330 1242.3005 1292.7743 1351.2929 1383.4587 1395.2217 1427.2494 1483.6683 1487.0602 1503.8535 1765.2119 2995.6642 3081.7879 3117.6369 3163.0307 3175.1432 3180.1068 Zero-point correction (Hartree): 0.103593 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 1-ONO2-2-propoxyl_ts1.tct 2.806e+41 0.25 0.25 1.851e+41 38.3 1-ONO2-2-propoxyl_ts1.mct 1.373e+41 0.00 0.00 1.373e+41 28.4 1-ONO2-2-propoxyl_ts1.ttt 1.472e+41 0.52 0.52 6.140e+40 12.7 1-ONO2-2-propoxyl_ts1.ptt 1.325e+41 0.55 0.55 5.212e+40 10.8 1-ONO2-2-propoxyl_ts1.mtt 1.644e+41 0.98 0.98 3.121e+40 6.45 1-ONO2-2-propoxyl_ts1.pct 1.695e+41 1.37 1.37 1.672e+40 3.45 Total 4.839e+41 100 1-ONO2-2-propoxyl_ts1.mct ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.69290062 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.60935586 T1 diagnostic: 0.030206 E(MP2/Aug-CC-pVTZ) (Hartree): -472.58021352 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58262381 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59898326 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59640509 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.93742469 E(UHF/Aug-CC-pVTZ) (Hartree): -470.91572861 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33764410 Electronic state : 2-A Cartesian coordinates (Angs): C 0.355753 1.217028 0.081879 C 1.631280 -0.304614 -0.519348 O -0.823188 0.937749 -0.530218 H 0.393762 1.080372 1.153583 H 0.802296 2.093865 -0.366906 C 2.846349 0.015075 0.319310 O 0.913406 -1.281949 -0.282571 H 1.628846 0.124081 -1.538421 N -1.621363 -0.052226 0.129754 O -2.472568 -0.466213 -0.577815 O -1.361188 -0.279878 1.265558 H 2.658996 -0.243488 1.359610 H 3.136294 1.062070 0.234526 H 3.677356 -0.593922 -0.041341 Rotational constants (GHz): 4.2717000 1.2656100 1.1945100 Vibrational harmonic frequencies (cm-1): i455.0633 54.3272 67.8150 117.9764 187.4047 199.6279 282.5205 326.9575 422.2442 494.5704 607.1190 610.6058 692.7194 791.0621 863.6780 866.1277 921.2357 970.4338 1082.7898 1128.8094 1179.9161 1226.0767 1370.0998 1381.3807 1398.7099 1464.2801 1473.5541 1481.3874 1608.5693 1819.8361 2941.5097 3061.5763 3129.9638 3146.4092 3160.4980 3276.1731 Zero-point correction (Hartree): 0.099802 1-ONO2-2-propoxyl_ts1.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33630284 Electronic state : 2-A Cartesian coordinates (Angs): C 0.343840 1.146008 0.154922 C 1.548803 -0.464004 -0.270827 O -0.811344 0.712059 0.734723 H 0.931624 1.655369 0.905252 H 0.256263 1.574200 -0.835869 C 2.906174 0.184049 -0.118572 O 1.109891 -1.267802 0.564157 H 1.164180 -0.511273 -1.303595 N -1.665042 -0.019930 -0.123416 O -2.603035 -0.460430 0.445806 O -1.350982 -0.077470 -1.273319 H 3.129435 0.347057 0.934008 H 2.970091 1.122491 -0.669919 H 3.654565 -0.495518 -0.530045 Rotational constants (GHz): 4.5016600 1.2010900 1.1627000 Vibrational harmonic frequencies (cm-1): i472.3729 36.0597 80.3039 109.7368 207.8058 215.3293 265.1363 370.7752 389.0920 492.3518 619.1705 636.2108 714.9852 799.3790 869.0922 884.1172 916.4783 990.8551 1086.8775 1127.8551 1169.8174 1228.2969 1374.8901 1382.8296 1399.7013 1466.0336 1474.5898 1481.6249 1591.4698 1802.5983 2966.9999 3059.8918 3128.2681 3138.8598 3158.3227 3271.7102 Zero-point correction (Hartree): 0.100029 1-ONO2-2-propoxyl_ts1.pct ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33561415 Electronic state : 2-A Cartesian coordinates (Angs): C -0.356846 -1.078200 0.661780 C -1.946890 0.169098 0.233221 O 0.585653 -0.931732 -0.317556 H -0.065427 -0.746316 1.648717 H -0.859434 -2.025605 0.538733 C -1.229259 1.463843 -0.078414 O -2.499880 -0.488552 -0.657687 H -2.298740 0.061840 1.275936 N 1.610969 0.009219 -0.054939 O 2.308407 0.176748 -0.996898 O 1.653521 0.485819 1.037717 H -0.652337 1.361965 -0.996953 H -0.593433 1.790497 0.742137 H -1.991041 2.226385 -0.248121 Rotational constants (GHz): 3.8725200 1.2632000 1.1934100 Vibrational harmonic frequencies (cm-1): i482.3472 42.0924 72.2079 103.9679 213.7543 223.9938 226.5547 394.2732 413.4792 503.8919 615.7246 623.7291 706.8363 795.1207 866.7169 882.3709 904.5165 979.6746 1092.4385 1124.1809 1164.7247 1232.6374 1367.7226 1376.0351 1395.5380 1463.8467 1474.0657 1488.6650 1586.0319 1797.6899 2933.7074 3065.2067 3134.9230 3157.8802 3163.1574 3289.1206 Zero-point correction (Hartree): 0.099958 1-ONO2-2-propoxyl_ts1.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33685158 Electronic state : 2-A Cartesian coordinates (Angs): C 0.327742 -0.312359 1.290393 C 1.743421 0.553414 0.047308 O -0.533965 -0.926735 0.437195 H 0.910113 -1.055134 1.818485 H -0.046714 0.555405 1.813081 C 2.391003 -0.692290 -0.516884 O 0.984166 1.246230 -0.641242 H 2.259350 1.010081 0.911493 N -1.540510 -0.071762 -0.120096 O -2.048714 -0.562398 -1.068406 O -1.751212 0.948843 0.446857 H 1.667112 -1.261388 -1.096735 H 2.828536 -1.315183 0.261620 H 3.189979 -0.371558 -1.187404 Rotational constants (GHz): 3.6335800 1.3787100 1.3412300 Vibrational harmonic frequencies (cm-1): i470.3807 54.4131 66.9966 112.4324 189.4724 211.3364 250.4695 397.3117 427.3898 508.7889 603.9134 607.1571 692.3997 791.9742 852.2898 865.3068 899.6327 976.1612 1080.6280 1127.4157 1172.9429 1229.5604 1369.2366 1380.3994 1397.8114 1465.6412 1476.0161 1482.1865 1598.6706 1818.4512 2938.9863 3065.4383 3135.9670 3152.6737 3164.0693 3283.1121 Zero-point correction (Hartree): 0.099890 1-ONO2-2-propoxyl_ts1.tct ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.69222971 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.60938069 T1 diagnostic: 0.031350 E(MP2/Aug-CC-pVTZ) (Hartree): -472.57590968 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58136369 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59792821 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59788986 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.94416254 E(UHF/Aug-CC-pVTZ) (Hartree): -470.91898658 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33719763 Electronic state : 2-A Cartesian coordinates (Angs): C 0.283520 -0.476378 0.991600 C 1.721776 -0.121812 -0.461574 O -0.783691 0.368191 0.831096 H 0.102427 -1.525878 0.815490 H 0.847547 -0.169145 1.860246 C 1.927727 1.364666 -0.291925 O 2.566776 -0.944151 -0.089879 H 0.996050 -0.412319 -1.243881 N -1.749979 -0.044591 -0.119648 O -2.621645 0.748810 -0.238418 O -1.571787 -1.094072 -0.654939 H 2.484382 1.563766 0.621917 H 0.984570 1.909002 -0.289037 H 2.519510 1.717636 -1.138693 Rotational constants (GHz): 4.1042400 1.1341200 1.0419100 Vibrational harmonic frequencies (cm-1): i434.6131 38.4044 65.2211 85.1147 180.5584 206.2947 312.6459 320.3504 404.4851 493.8571 615.7613 620.8071 714.3524 797.1183 863.4068 881.0177 892.9625 973.6254 1089.6909 1129.1345 1152.6794 1223.3914 1372.6361 1375.7737 1397.5987 1462.0961 1472.1857 1479.8292 1602.7278 1799.8013 2939.8747 3063.5710 3134.0741 3163.0583 3164.2473 3296.1072 Zero-point correction (Hartree): 0.099748 1-ONO2-2-propoxyl_ts1.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.69188571 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.60877922 T1 diagnostic: 0.031450 E(MP2/Aug-CC-pVTZ) (Hartree): -472.57559144 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58069079 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59770367 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59729452 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.94236422 E(UHF/Aug-CC-pVTZ) (Hartree): -470.91708419 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33696609 Electronic state : 2-A Cartesian coordinates (Angs): C 0.363605 -1.175818 0.158701 C 1.899901 0.088450 -0.414832 O -0.773251 -0.873509 -0.541686 H 0.779022 -2.104863 -0.202606 H 0.342098 -0.982079 1.220441 C 1.267611 1.443629 -0.199781 O 2.781665 -0.347508 0.334520 H 1.827567 -0.299306 -1.447644 N -1.669899 0.028575 0.089634 O -2.557548 0.340929 -0.630158 O -1.432375 0.339578 1.213981 H 1.105095 1.627850 0.859962 H 0.336699 1.550999 -0.756405 H 1.964172 2.193893 -0.578953 Rotational constants (GHz): 4.2263300 1.1817300 1.1032700 Vibrational harmonic frequencies (cm-1): i433.8714 49.6270 70.0452 99.6039 196.7751 251.7983 302.3868 336.5949 400.8996 489.5427 612.5248 617.0349 715.5769 793.6944 866.8427 877.1619 899.7518 977.7381 1087.6087 1130.4196 1155.8969 1221.1433 1367.7879 1376.2268 1397.3046 1460.2192 1475.6205 1484.4142 1602.2995 1800.6955 2936.6172 3062.1598 3128.4270 3164.6871 3166.5497 3296.7548 Zero-point correction (Hartree): 0.099949 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 1-ONO2-2-propoxyl_ts2.ptt 2.580e+41 0.15 0.15 2.004e+41 43.1 1-ONO2-2-propoxyl_ts2.ppt 1.848e+41 0.00 0.00 1.848e+41 39.8 1-ONO2-2-propoxyl_ts2.pmt 1.460e+41 0.97 0.97 2.817e+40 6.06 1-ONO2-2-propoxyl_ts2.mmt 1.033e+41 0.86 0.86 2.418e+40 5.21 1-ONO2-2-propoxyl_ts2.mtt 3.077e+41 2.11 2.11 8.780e+39 1.89 1-ONO2-2-propoxyl_ts2.tmt 1.310e+41 1.70 1.70 7.472e+39 1.61 1-ONO2-2-propoxyl_ts2.ttt 3.358e+41 2.54 2.54 4.574e+39 0.985 1-ONO2-2-propoxyl_ts2.mpt 8.368e+40 1.83 1.83 3.807e+39 0.819 1-ONO2-2-propoxyl_ts2.tpt 1.113e+42 3.64 3.64 2.399e+39 0.516 Total 4.646e+41 100 1-ONO2-2-propoxyl_ts2.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33067650 Electronic state : 2-A Cartesian coordinates (Angs): C -0.476773 -0.219622 1.137738 C -1.364454 -0.763555 0.023305 C -2.626148 0.919508 -0.241877 O -0.927617 -0.881263 -1.117094 H -2.218742 -1.366823 0.374414 H -1.854963 1.659067 -0.400560 H -3.153116 0.939812 0.702217 H -3.182699 0.600216 -1.108969 O 0.450373 0.721670 0.623209 H -1.041353 0.327792 1.888325 H 0.040315 -1.051948 1.616099 N 1.542773 0.151147 -0.042032 O 2.151924 0.947134 -0.677629 O 1.752245 -1.010557 0.134978 Rotational constants (GHz): 3.7508900 1.3727200 1.3062400 Vibrational harmonic frequencies (cm-1): i495.1113 65.8749 79.3529 121.5157 161.3633 203.8769 300.8365 328.6272 414.9604 561.7580 590.8323 621.0718 678.1676 749.4702 809.0755 877.9690 893.0703 914.5747 963.5214 1062.5316 1122.6708 1288.1310 1360.1430 1370.9620 1408.6200 1423.4317 1439.6000 1474.6707 1625.2012 1784.0463 2970.4746 3096.3284 3112.2384 3158.1719 3273.4766 3289.7100 Zero-point correction (Hartree): 0.099320 1-ONO2-2-propoxyl_ts2.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.32929181 Electronic state : 2-A Cartesian coordinates (Angs): C 0.410938 -0.880593 -0.922793 C 1.395603 -0.711622 0.242966 C 2.360073 1.101841 -0.195468 O 0.978446 -0.512864 1.379896 H 2.377867 -1.183802 0.074883 H 1.506738 1.760272 -0.152691 H 2.779089 0.891125 -1.170415 H 3.051594 1.137046 0.632552 O -0.929867 -0.927656 -0.457483 H 0.528537 -0.124688 -1.696066 H 0.552537 -1.867273 -1.363097 N -1.431362 0.293345 -0.032939 O -2.471237 0.199809 0.529399 O -0.799407 1.275231 -0.307166 Rotational constants (GHz): 3.5230300 1.4846100 1.3699900 Vibrational harmonic frequencies (cm-1): i507.2033 77.7662 78.9114 133.1311 154.1365 207.9387 301.3927 345.8975 376.4631 560.0570 596.5109 626.0102 688.2470 769.7269 818.5896 858.8380 873.7319 936.1394 986.2355 1079.9035 1128.0833 1296.1466 1356.2102 1374.9364 1408.8251 1427.1012 1439.5955 1477.6216 1619.7215 1774.6406 2963.5418 3100.6931 3111.7440 3153.0187 3269.9142 3295.4822 Zero-point correction (Hartree): 0.099481 1-ONO2-2-propoxyl_ts2.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.32830866 Electronic state : 2-A Cartesian coordinates (Angs): C 0.344466 -0.766797 -0.458916 C 1.790488 -0.647210 0.004256 C 2.218898 1.319747 -0.709603 O 2.085466 -0.538354 1.187046 H 2.510112 -1.050555 -0.728800 H 1.495262 1.862672 -0.121261 H 2.021788 1.204485 -1.766531 H 3.251181 1.386573 -0.403986 O -0.415575 0.193190 0.270268 H 0.247933 -0.595943 -1.530089 H -0.004198 -1.774553 -0.226740 N -1.779866 0.111827 0.054927 O -2.397899 0.925911 0.661752 O -2.170257 -0.736985 -0.696754 Rotational constants (GHz): 4.0369700 1.1012100 1.0568300 Vibrational harmonic frequencies (cm-1): i467.6181 49.8176 62.1481 112.1760 141.5355 177.4008 229.9810 316.3959 340.2642 556.0130 580.3938 611.1823 659.1417 786.4966 819.9883 875.8898 931.9918 959.7645 967.5210 1059.9841 1131.2725 1261.8017 1358.3383 1386.1423 1419.9568 1422.8025 1437.4920 1504.6982 1633.5163 1764.3187 2962.3543 3080.6664 3116.2127 3138.1222 3278.1233 3294.6674 Zero-point correction (Hartree): 0.098938 1-ONO2-2-propoxyl_ts2.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33031829 Electronic state : 2-A Cartesian coordinates (Angs): C 0.553696 -1.038711 0.297673 C 1.707253 -0.302191 -0.368170 C 1.054998 1.713994 -0.232498 O 2.793240 -0.253026 0.199846 H 1.622707 -0.199630 -1.463723 H 1.944890 2.179568 -0.626572 H 0.893369 1.784109 0.832451 H 0.181732 1.711549 -0.871484 O -0.656166 -0.898239 -0.452025 H 0.777331 -2.105634 0.270066 H 0.426180 -0.725950 1.328682 N -1.608894 -0.030023 0.068685 O -2.528847 0.128409 -0.667539 O -1.418181 0.438806 1.153186 Rotational constants (GHz): 4.0749900 1.2519200 1.1359100 Vibrational harmonic frequencies (cm-1): i465.7527 50.8764 81.0510 97.3343 187.1490 219.5955 323.4714 348.9402 388.4167 447.5384 580.2558 615.0158 680.6583 688.1010 811.7850 838.2523 923.9588 937.0818 1038.9710 1092.5488 1109.9913 1281.4457 1334.9289 1373.1532 1409.2707 1424.5026 1441.0453 1472.6258 1626.4315 1768.2266 2966.6947 3098.7737 3111.8719 3185.2548 3271.2593 3292.6143 Zero-point correction (Hartree): 0.099144 1-ONO2-2-propoxyl_ts2.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.68823103 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.60625606 T1 diagnostic: 0.022570 E(MP2/Aug-CC-pVTZ) (Hartree): -472.58486811 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58509534 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59762897 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59394844 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.93442812 E(UHF/Aug-CC-pVTZ) (Hartree): -470.91894264 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33184496 Electronic state : 2-A Cartesian coordinates (Angs): C 0.426981 -0.375337 0.918290 C 1.363194 -0.456624 -0.280304 C 2.018425 1.556141 -0.338193 O 2.424840 -1.060932 -0.170078 H 0.890462 -0.295970 -1.264050 H 2.605338 1.573035 0.568212 H 1.066666 2.068696 -0.327260 H 2.568379 1.538336 -1.266372 O -0.680109 0.503500 0.702369 H 0.076836 -1.376611 1.162539 H 0.941048 0.047683 1.777611 N -1.691730 -0.024905 -0.090887 O -2.590791 0.733438 -0.259322 O -1.548717 -1.141746 -0.499622 Rotational constants (GHz): 3.8974000 1.2301900 1.0697800 Vibrational harmonic frequencies (cm-1): i479.2892 59.4102 73.3842 96.7438 142.1669 198.0245 329.9047 354.9599 383.9460 449.8935 598.7538 612.1127 672.8782 703.5249 817.7845 853.5297 916.1498 947.8586 1036.4100 1070.1907 1116.8446 1282.3201 1337.0834 1384.2466 1409.5101 1423.8849 1436.0697 1471.5632 1625.4643 1769.5434 2972.2505 3109.9973 3114.8334 3169.1374 3279.2065 3288.1285 Zero-point correction (Hartree): 0.099118 1-ONO2-2-propoxyl_ts2.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.68705470 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.60564769 T1 diagnostic: 0.026880 E(MP2/Aug-CC-pVTZ) (Hartree): -472.57745731 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58144476 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59477059 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59409141 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.94037659 E(UHF/Aug-CC-pVTZ) (Hartree): -470.92022502 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33140333 Electronic state : 2-A Cartesian coordinates (Angs): C 0.380451 -0.708764 0.085371 C 1.738754 -0.319792 -0.476786 C 2.026015 1.543037 0.512217 O 2.731387 -0.944155 -0.118942 H 1.713138 0.228665 -1.432699 H 2.021903 1.193047 1.533959 H 1.160051 2.087593 0.164818 H 2.986640 1.804004 0.096174 O -0.546023 0.302791 -0.319748 H 0.092514 -1.669186 -0.343385 H 0.416539 -0.797065 1.169317 N -1.867118 0.025877 -0.007173 O -2.618121 0.877108 -0.361623 O -2.091277 -1.000129 0.567466 Rotational constants (GHz): 4.4666800 1.0570900 0.9201000 Vibrational harmonic frequencies (cm-1): i457.3402 51.8137 68.1922 122.0998 146.5565 185.2923 225.8996 336.1086 358.7202 454.2963 584.1999 606.8401 667.0314 751.9973 817.8636 856.1723 930.7420 958.4977 1049.2767 1088.4279 1117.0158 1247.1510 1335.6024 1375.7873 1419.1397 1423.5038 1434.0376 1498.7965 1630.1874 1767.1610 2979.7718 3088.9698 3117.1681 3151.2457 3282.8904 3290.1966 Zero-point correction (Hartree): 0.098915 1-ONO2-2-propoxyl_ts2.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.32940235 Electronic state : 2-A Cartesian coordinates (Angs): C 0.384043 -0.665408 0.782538 C 1.339742 -0.411836 -0.387824 C 2.119785 1.501798 0.118887 O 2.376486 -1.061163 -0.485075 H 0.873422 0.056450 -1.270901 H 2.606208 1.250731 1.050036 H 1.198648 2.064242 0.165950 H 2.764268 1.660794 -0.731525 O -0.937262 -0.956921 0.305383 H 0.687156 -1.587275 1.271965 H 0.344850 0.147884 1.501600 N -1.674937 0.153494 -0.061411 O -2.767446 -0.112804 -0.441812 O -1.148204 1.229062 0.041646 Rotational constants (GHz): 3.9636100 1.2431900 1.0438200 Vibrational harmonic frequencies (cm-1): i476.3929 60.2420 80.0694 115.2074 169.6810 220.1734 267.3532 373.3591 399.2498 465.9745 587.1552 603.0943 669.1349 702.8259 819.2874 861.1618 929.0424 961.7710 1042.8782 1051.7169 1104.3355 1292.6072 1344.3478 1391.4740 1408.4051 1429.4808 1437.2657 1482.4785 1617.1168 1763.9007 2979.4203 3116.1563 3121.4324 3182.8904 3281.3034 3290.0937 Zero-point correction (Hartree): 0.099378 1-ONO2-2-propoxyl_ts2.tpt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.32576237 Electronic state : 2-A Cartesian coordinates (Angs): C -0.466583 -0.686342 0.461244 C -1.269822 0.188786 -0.499514 C -3.217548 -0.427145 0.139521 O -1.350948 1.401952 -0.344957 H -1.437760 -0.266193 -1.490966 H -3.119225 -0.237953 1.198510 H -3.228263 -1.457638 -0.186523 H -3.805192 0.278101 -0.426351 O 0.809607 -0.976272 -0.125558 H -0.354267 -0.191844 1.422531 H -0.904396 -1.674300 0.579114 N 1.783891 0.010566 0.050214 O 2.781442 -0.226487 -0.551555 O 1.520598 0.928817 0.765156 Rotational constants (GHz): 4.9051900 1.1075100 1.0058400 Vibrational harmonic frequencies (cm-1): i465.1001 12.2268 71.0413 79.9675 129.6237 191.7776 261.2842 349.1663 418.4747 484.5672 582.0490 592.0891 636.1387 690.8223 815.0952 867.3967 911.4523 937.7326 1021.6496 1076.1116 1109.3529 1298.4213 1357.4794 1387.2931 1409.0543 1419.3453 1437.8173 1475.4649 1624.3152 1778.3111 2969.4984 3115.4725 3117.9457 3183.6582 3277.1645 3292.0246 Zero-point correction (Hartree): 0.098830 1-ONO2-2-propoxyl_ts2.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.32756468 Electronic state : 2-A Cartesian coordinates (Angs): C -0.381459 0.318065 -0.104693 C -1.586807 -0.544632 0.254121 C -3.031180 1.045396 0.245159 O -2.068923 -1.313438 -0.567962 H -1.756463 -0.688239 1.333232 H -2.839894 1.447573 -0.738831 H -2.708072 1.628048 1.096098 H -3.920901 0.447044 0.360991 O 0.736643 -0.520620 0.220907 H -0.387323 0.540918 -1.169795 H -0.328532 1.233031 0.481657 N 1.968332 0.078656 0.009470 O 2.884939 -0.622741 0.292345 O 1.967283 1.197806 -0.419935 Rotational constants (GHz): 4.9101500 0.9735000 0.8593900 Vibrational harmonic frequencies (cm-1): i447.0599 49.3853 68.7848 114.1147 149.4067 153.0658 215.3848 303.7588 383.7084 508.1930 568.1011 580.5047 628.3644 745.8973 819.3067 892.7170 934.1634 960.1204 1008.2586 1087.3345 1112.4918 1271.5008 1356.0250 1386.3620 1419.2916 1420.9105 1438.0408 1500.8104 1628.7817 1766.2140 2988.4156 3098.7017 3115.2002 3166.3005 3276.8255 3292.1040 Zero-point correction (Hartree): 0.098892 ################################################################################# 2-ONO2-1-propoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 2-ONO2-1-propoxyl.tpt 6.342e+40 0.00 0.00 6.342e+40 31.4 2-ONO2-1-propoxyl.mtm 7.768e+40 0.37 0.37 4.159e+40 20.6 2-ONO2-1-propoxyl.ttt 6.986e+40 0.34 0.34 3.937e+40 19.5 2-ONO2-1-propoxyl.ppt 5.487e+40 0.37 0.37 2.950e+40 14.6 2-ONO2-1-propoxyl.ptm 6.640e+40 0.69 0.69 2.078e+40 10.3 2-ONO2-1-propoxyl.mpp 6.239e+40 1.47 1.47 5.225e+39 2.59 2-ONO2-1-propoxyl.tmp 5.403e+40 2.21 2.21 1.294e+39 0.641 2-ONO2-1-propoxyl.mmt 8.362e+40 2.96 2.96 5.612e+38 0.278 2-ONO2-1-propoxyl.pmt 3.758e+40 3.87 3.87 5.491e+37 0.0272 2-ONO2-1-propoxyl.pmm 1.069e+41 6.51 6.51 1.790e+36 0.000887 Total 2.018e+41 100 2-ONO2-1-propoxyl.mmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.35879665 Electronic state : 2-A Cartesian coordinates (Angs): C -1.624545 -0.450498 0.410655 C -0.858587 0.494041 -0.510877 O -1.780575 -1.712710 -0.074984 H -1.121627 -0.550034 1.384560 H -2.606372 -0.011184 0.643122 C -0.805685 1.923572 -0.006792 O 0.433046 -0.036190 -0.897569 H -1.348665 0.468689 -1.484260 N 1.393420 -0.161837 0.080434 O 2.435015 -0.555482 -0.335347 O 1.096374 0.125563 1.210049 H -0.457723 1.983070 1.020666 H -1.806677 2.350670 -0.062145 H -0.150852 2.519503 -0.640084 Rotational constants (GHz): 3.0162600 1.6516400 1.3489300 Vibrational harmonic frequencies (cm-1): 52.0238 73.9351 151.1302 210.6195 245.3391 271.9771 364.2963 434.4779 533.4542 578.9072 650.6866 765.3530 821.1108 865.4659 933.5224 980.4504 1008.6890 1097.4142 1145.6854 1171.8433 1215.1719 1320.3958 1371.7164 1374.9130 1392.0988 1417.8762 1428.8508 1494.5106 1510.4455 1754.2953 2984.9700 3012.8308 3080.4808 3108.2804 3148.5380 3175.3758 Zero-point correction (Hartree): 0.102853 2-ONO2-1-propoxyl.mpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36140171 Electronic state : 2-A Cartesian coordinates (Angs): C -1.413823 1.058658 -0.169922 C -0.969173 -0.324406 0.305254 O -0.415783 1.985947 -0.206589 H -1.741363 0.975874 -1.222753 H -2.284567 1.410227 0.398685 C -2.018838 -1.379669 0.033577 O 0.190307 -0.707315 -0.449245 H -0.707275 -0.292088 1.359643 N 1.411264 -0.252955 0.047300 O 1.442757 0.167331 1.165914 O 2.297447 -0.387724 -0.733025 H -2.204908 -1.465585 -1.036572 H -2.949928 -1.104212 0.527864 H -1.697626 -2.346944 0.412138 Rotational constants (GHz): 3.0653000 1.6931100 1.3238600 Vibrational harmonic frequencies (cm-1): 70.1198 84.8974 137.1844 206.3917 235.6799 274.0251 340.3506 447.8518 535.1406 584.5288 738.6044 804.9331 813.1975 893.2175 919.3396 979.3440 1042.8513 1083.9641 1131.2829 1177.3946 1222.9342 1312.0877 1345.0296 1365.6615 1388.1688 1417.4560 1430.8372 1491.0081 1505.3645 1770.4140 2941.6801 3025.9190 3074.5439 3137.2851 3152.0308 3164.3289 Zero-point correction (Hartree): 0.103076 2-ONO2-1-propoxyl.mtm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36231636 Electronic state : 2-A Cartesian coordinates (Angs): C 2.032751 -0.229069 -0.169895 C 0.721690 0.454312 0.186968 O 2.218693 -1.450609 0.407841 H 2.119722 -0.349859 -1.261200 H 2.877584 0.416922 0.113564 C 0.658102 1.879134 -0.320301 O -0.272918 -0.367348 -0.462746 H 0.567071 0.396440 1.262419 N -1.557618 -0.250603 0.031094 O -1.732765 0.473200 0.971649 O -2.348012 -0.910648 -0.564396 H 0.834712 1.905225 -1.395871 H 1.421049 2.480565 0.173265 H -0.312054 2.321907 -0.109247 Rotational constants (GHz): 3.4217400 1.4025500 1.1456800 Vibrational harmonic frequencies (cm-1): 76.4949 91.3129 131.1369 203.2645 233.5701 241.9273 358.3854 374.5549 460.9545 536.8758 597.0122 759.6252 820.8679 894.2552 936.3878 977.2162 1008.4294 1097.0194 1136.3382 1163.4574 1225.1598 1316.1636 1360.6231 1369.6993 1415.1767 1417.7039 1424.1986 1490.8495 1506.3371 1759.4685 2976.3828 3005.3363 3071.5103 3127.9361 3145.8444 3166.7831 Zero-point correction (Hartree): 0.102240 2-ONO2-1-propoxyl.pmm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.35344267 Electronic state : 2-A Cartesian coordinates (Angs): C -1.574380 0.934028 0.261982 C -0.972691 -0.418891 0.643416 O -0.928496 1.579270 -0.750290 H -2.651491 0.835067 0.071433 H -1.467597 1.624347 1.117537 C -1.307673 -1.534915 -0.333090 O 0.418304 -0.240911 0.986534 H -1.368271 -0.689977 1.622992 N 1.349663 -0.073728 -0.035774 O 1.071133 -0.462026 -1.129852 O 2.362157 0.413480 0.354417 H -1.179413 -1.231482 -1.366610 H -2.349359 -1.812854 -0.171939 H -0.687837 -2.408845 -0.143319 Rotational constants (GHz): 3.1169000 1.7485700 1.5237300 Vibrational harmonic frequencies (cm-1): 40.3295 60.8410 134.3649 223.4750 260.4994 308.1601 334.0579 405.6708 564.2478 662.6623 770.6541 803.3221 815.6512 858.0032 917.3792 973.3370 1034.8758 1085.7843 1096.4478 1164.1627 1231.4234 1313.2425 1364.2403 1373.4513 1386.0714 1420.4585 1426.9839 1493.7139 1507.4034 1768.5192 2947.5497 3022.1569 3079.9236 3094.9898 3149.9528 3185.7933 Zero-point correction (Hartree): 0.103155 2-ONO2-1-propoxyl.pmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.35815010 Electronic state : 2-A Cartesian coordinates (Angs): C -1.458949 -0.533553 -0.779569 C -0.743524 0.787738 -0.464715 O -1.824378 -1.291609 0.293733 H -2.423443 -0.286711 -1.256025 H -0.894804 -1.110952 -1.522423 C -1.083357 1.368139 0.890101 O 0.688314 0.716916 -0.696513 H -0.999922 1.499716 -1.248870 N 1.400316 -0.191157 0.060634 O 2.577047 -0.109179 -0.095951 O 0.781552 -0.946264 0.757875 H -0.827044 0.680357 1.690032 H -2.157199 1.548091 0.936346 H -0.565093 2.314738 1.028449 Rotational constants (GHz): 3.5337800 1.6233200 1.4078800 Vibrational harmonic frequencies (cm-1): 72.4404 130.0371 134.8872 222.0229 232.0480 279.5939 359.4952 424.7242 583.7415 621.5106 745.0284 818.1064 824.2704 866.8298 935.2990 993.9405 1045.7484 1073.3987 1134.8793 1177.6458 1220.6666 1331.1763 1374.9093 1381.0480 1391.7928 1418.6117 1425.9011 1487.6874 1504.0904 1756.6119 2960.9040 3036.0810 3083.7440 3106.6068 3152.5872 3186.8706 Zero-point correction (Hartree): 0.103645 2-ONO2-1-propoxyl.ppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36295435 Electronic state : 2-A Cartesian coordinates (Angs): C -1.310451 0.984958 0.329087 C -0.735425 -0.417719 0.496216 O -1.827220 1.239493 -0.907063 H -2.075814 1.168855 1.097841 H -0.540260 1.750972 0.510131 C -1.727750 -1.488145 0.097122 O 0.386516 -0.617126 -0.394031 H -0.392442 -0.552192 1.520880 N 1.562965 -0.005584 -0.015650 O 2.454547 -0.186733 -0.780933 O 1.566404 0.618904 1.011959 H -2.036460 -1.342258 -0.936345 H -2.606241 -1.419819 0.737773 H -1.289764 -2.477351 0.205259 Rotational constants (GHz): 3.5219800 1.4159900 1.2703100 Vibrational harmonic frequencies (cm-1): 73.3027 93.5485 143.7578 221.8015 242.7730 269.8679 329.1348 413.8780 568.6277 633.7677 685.7164 751.4977 822.2985 863.7165 935.8677 982.7715 1011.7605 1044.0001 1105.3061 1190.1825 1214.1652 1352.0920 1357.7607 1366.7652 1381.8721 1420.0016 1426.3876 1489.3893 1505.0260 1755.0321 2976.3110 3004.7935 3079.6757 3119.1966 3155.3541 3168.9788 Zero-point correction (Hartree): 0.102874 2-ONO2-1-propoxyl.ptm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36216266 Electronic state : 2-A Cartesian coordinates (Angs): C 1.910413 0.397134 -0.648674 C 0.647402 -0.414377 -0.389880 O 2.530086 0.879357 0.467773 H 2.645258 -0.239972 -1.166968 H 1.710012 1.230303 -1.336525 C 0.846453 -1.491103 0.653725 O -0.308087 0.574417 0.060864 H 0.290888 -0.826641 -1.333058 N -1.634224 0.196392 -0.016341 O -1.887331 -0.860355 -0.525511 O -2.377997 1.005196 0.439567 H 1.204143 -1.044099 1.579106 H 1.590700 -2.205203 0.300955 H -0.080415 -2.027979 0.838307 Rotational constants (GHz): 4.2018600 1.2928500 1.1251400 Vibrational harmonic frequencies (cm-1): 83.8860 93.6851 105.0374 205.4801 237.8291 299.0661 320.0248 421.9398 514.9045 582.2659 645.0461 775.0911 819.4294 877.0164 936.6674 971.6968 1024.1052 1042.7425 1113.2447 1167.1289 1215.7543 1354.5834 1357.6569 1368.8161 1388.5730 1419.3431 1426.8805 1494.6291 1502.8252 1757.6410 2974.2124 3017.6856 3078.7583 3113.3959 3152.0624 3173.9419 Zero-point correction (Hartree): 0.102593 2-ONO2-1-propoxyl.tmp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36026301 Electronic state : 2-A Cartesian coordinates (Angs): C 1.413696 -0.821260 -0.042526 C 0.719992 0.439223 0.481869 O 2.767095 -0.744878 0.100674 H 1.021092 -1.728610 0.438486 H 1.237579 -0.962014 -1.120502 C 0.851731 1.639566 -0.429467 O -0.644218 0.196346 0.909803 H 1.174762 0.663072 1.446702 N -1.542701 -0.195620 -0.058190 O -1.114855 -0.458510 -1.150495 O -2.664929 -0.237897 0.331637 H 0.393658 1.458528 -1.398952 H 1.913508 1.834190 -0.577920 H 0.401049 2.518505 0.027316 Rotational constants (GHz): 4.1978900 1.2969000 1.2154800 Vibrational harmonic frequencies (cm-1): 69.4720 99.8445 140.8014 211.2452 233.2286 288.8197 390.0876 400.5612 457.0593 655.9955 721.0764 764.9040 821.9361 866.1019 938.5811 997.0271 1058.6971 1083.5500 1096.8649 1174.8676 1231.7379 1332.1118 1366.2348 1379.1237 1383.9181 1415.3380 1423.1369 1496.2679 1508.2748 1755.8222 2977.1495 3011.6782 3079.8085 3111.2258 3152.3610 3169.2525 Zero-point correction (Hartree): 0.103119 2-ONO2-1-propoxyl.tpt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -472.31846442 E(CCSD/Aug-CC-pVDZ) (Hartree): -472.26185548 T1 diagnostic: 0.019033 E(MP2/Aug-CC-pVDZ) (Hartree): -472.22076307 E(MP3/Aug-CC-pVDZ) (Hartree): -472.23947886 E(PMP2/Aug-CC-pVDZ) (Hartree): -472.22313027 E(PMP3/Aug-CC-pVDZ) (Hartree): -472.24097232 E(PUHF/Aug-CC-pVDZ) (Hartree): -470.85857489 E(UHF/Aug-CC-pVDZ) (Hartree): -470.85485090 E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.71854014 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.63981396 T1 diagnostic: 0.022169 E(MP2/Aug-CC-pVTZ) (Hartree): -472.61377474 E(MP3/Aug-CC-pVTZ) (Hartree): -472.62297353 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.61979744 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.62728514 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.97216821 E(UHF/Aug-CC-pVTZ) (Hartree): -470.96509806 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36328999 Electronic state : 2-A Cartesian coordinates (Angs): C -1.298911 -0.769420 0.508718 C -0.685338 0.367124 -0.305913 O -2.524446 -1.147806 0.051232 H -0.666146 -1.670987 0.463387 H -1.353263 -0.499133 1.574740 C -1.519106 1.625263 -0.224834 O 0.595633 0.732552 0.256193 H -0.544435 0.048673 -1.336778 N 1.644074 -0.120418 -0.034745 O 2.673821 0.222386 0.451059 O 1.414053 -1.077300 -0.722442 H -1.592308 1.966399 0.807653 H -2.519565 1.403113 -0.592811 H -1.085168 2.418413 -0.829128 Rotational constants (GHz): 3.9514100 1.3246900 1.0937200 Vibrational harmonic frequencies (cm-1): 76.1221 97.5495 118.2282 224.7112 253.6730 266.2377 364.4762 416.8235 432.4667 584.5933 661.1911 749.1734 821.7239 899.5620 934.6998 997.3464 1013.8951 1084.6309 1112.1062 1182.4956 1233.1272 1319.2081 1351.6671 1375.0703 1403.1878 1413.5022 1420.6883 1493.5313 1503.2463 1758.0990 2967.1805 2997.6384 3074.4253 3126.9368 3153.1664 3164.4467 Zero-point correction (Hartree): 0.102624 2-ONO2-1-propoxyl.ttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.36276883 Electronic state : 2-A Cartesian coordinates (Angs): C -1.819650 -0.802481 0.031148 C -0.656737 0.169575 -0.155740 O -3.012378 -0.301403 -0.394059 H -1.627986 -1.757514 -0.479617 H -1.931878 -1.069628 1.095462 C -0.838362 1.441190 0.640127 O 0.476961 -0.593111 0.313133 H -0.526135 0.376512 -1.216418 N 1.716589 -0.130695 -0.089895 O 2.618728 -0.746266 0.381955 O 1.747211 0.797614 -0.847192 H -0.897262 1.209040 1.703951 H -1.769083 1.917092 0.334269 H -0.019467 2.134995 0.467704 Rotational constants (GHz): 4.9135700 1.1450100 1.0400100 Vibrational harmonic frequencies (cm-1): 77.6140 87.9400 124.2689 188.8396 234.2237 289.9380 368.9646 428.6616 452.8716 587.5479 656.9398 746.8050 819.5684 900.2760 934.5360 980.2615 1019.8154 1093.8088 1115.5739 1172.0529 1232.9204 1322.5826 1359.9978 1375.8552 1398.5122 1415.6185 1429.1725 1494.2932 1505.9283 1761.4369 2963.3234 3001.5789 3073.0426 3122.1799 3149.9077 3168.8288 Zero-point correction (Hartree): 0.102644 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 2-ONO2-1-propoxyl_ts1.tpp 2.190e+41 0.00 0.00 2.190e+41 66.5 2-ONO2-1-propoxyl_ts1.ppp 1.866e+41 0.62 0.62 6.552e+40 19.9 2-ONO2-1-propoxyl_ts1.mpt 1.159e+41 0.57 0.57 4.397e+40 13.3 2-ONO2-1-propoxyl_ts1.tmt 1.679e+41 3.23 3.23 7.134e+38 0.217 2-ONO2-1-propoxyl_ts1.mmt 1.297e+41 3.91 3.91 1.753e+38 0.0532 2-ONO2-1-propoxyl_ts1.pmt 1.380e+41 4.85 4.85 3.854e+37 0.0117 Total 3.294e+41 100 2-ONO2-1-propoxyl_ts1.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33235196 Electronic state : 2-A Cartesian coordinates (Angs): C -1.716046 -0.977867 0.291015 C -0.822107 0.687615 -0.625593 O -1.064664 -1.909234 -0.181360 H -1.505834 -0.598980 1.301805 H -2.707126 -0.718599 -0.118337 C -1.113099 1.856305 0.254119 O 0.476565 0.353349 -0.940451 H -1.373296 0.607618 -1.553939 N 1.334810 -0.027435 0.117727 O 2.412949 -0.320015 -0.271783 O 0.892846 0.003365 1.224969 H -0.687005 1.751232 1.246693 H -2.192937 1.970362 0.336736 H -0.711536 2.764374 -0.205286 Rotational constants (GHz): 2.6858500 1.8023700 1.3892800 Vibrational harmonic frequencies (cm-1): i406.6478 48.1089 98.2471 132.9698 167.6470 192.3240 259.1069 290.3195 381.8420 431.8308 584.8043 649.8978 729.1692 795.1661 831.4241 881.7950 928.2568 1028.9024 1143.2196 1153.4680 1185.8490 1247.0132 1364.8791 1404.2621 1433.9370 1472.7275 1484.3467 1493.3432 1628.9997 1796.6163 2942.3437 3027.1128 3048.3074 3130.0237 3178.8381 3197.4805 Zero-point correction (Hartree): 0.099703 2-ONO2-1-propoxyl_ts1.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33761427 Electronic state : 2-A Cartesian coordinates (Angs): C -1.368820 1.444631 -0.200639 C -0.925801 -0.546520 0.357925 O -0.282715 2.011204 -0.117940 H -1.740642 1.078747 -1.172577 H -2.132684 1.555875 0.587564 C -2.115346 -1.344697 -0.036574 O 0.156528 -0.823050 -0.427727 H -0.700626 -0.356991 1.398271 N 1.402901 -0.300373 0.038159 O 2.225343 -0.313626 -0.811357 O 1.459436 0.020222 1.180652 H -2.244100 -1.339470 -1.117506 H -3.005850 -0.931908 0.434309 H -2.005348 -2.382140 0.289537 Rotational constants (GHz): 2.7500800 1.6972800 1.2794500 Vibrational harmonic frequencies (cm-1): i373.4008 72.7339 99.6531 114.1878 170.0768 194.6977 248.8907 273.6467 334.6823 429.1297 579.4347 653.6638 725.2356 789.0290 834.2248 874.5521 972.3905 1029.8027 1143.1326 1154.4359 1209.8785 1248.4867 1354.6760 1406.0621 1434.3910 1473.2082 1486.9785 1490.8569 1641.5983 1813.2290 2935.0210 3002.9933 3052.0396 3123.6498 3158.8158 3213.7522 Zero-point correction (Hartree): 0.099645 2-ONO2-1-propoxyl_ts1.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33088737 Electronic state : 2-A Cartesian coordinates (Angs): C -1.624217 -1.248884 -0.207408 C -0.873540 0.659060 -0.721627 O -0.894104 -1.569143 0.727773 H -2.637100 -0.850956 -0.026619 H -1.433788 -1.625617 -1.224808 C -1.298597 1.566915 0.384030 O 0.437170 0.371047 -1.020669 H -1.367484 0.759221 -1.680902 N 1.335398 0.065584 0.046883 O 2.249488 -0.582586 -0.331202 O 1.095726 0.529199 1.113554 H -1.247131 1.079361 1.354012 H -2.324270 1.872185 0.186209 H -0.666121 2.456052 0.418315 Rotational constants (GHz): 2.7905100 1.7964300 1.4886600 Vibrational harmonic frequencies (cm-1): i389.4270 44.8929 83.8438 115.5486 203.5993 213.6622 257.2312 295.9177 366.4936 445.1708 582.1333 646.3960 722.2982 784.3094 820.4201 870.4977 936.0004 1028.8049 1138.6891 1143.9094 1205.9074 1252.5010 1363.6037 1406.4633 1438.0262 1470.4388 1483.7955 1496.9264 1642.4442 1809.3288 2941.7259 3012.1611 3065.0085 3137.9938 3163.4555 3185.0840 Zero-point correction (Hartree): 0.099726 2-ONO2-1-propoxyl_ts1.ppp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33759715 Electronic state : 2-A Cartesian coordinates (Angs): C -1.535673 1.225526 0.281042 C -0.573056 -0.625637 0.483281 O -2.139945 1.132747 -0.786406 H -2.060283 1.077393 1.240862 H -0.582071 1.772373 0.349018 C -1.614000 -1.607287 0.084950 O 0.469590 -0.632655 -0.415209 H -0.270971 -0.515810 1.517004 N 1.631857 0.062351 -0.023556 O 1.628331 0.573208 1.056477 O 2.474337 0.029828 -0.855265 H -1.915775 -1.433705 -0.945510 H -2.484019 -1.491581 0.727591 H -1.232003 -2.625765 0.183506 Rotational constants (GHz): 3.3043900 1.3124700 1.1611200 Vibrational harmonic frequencies (cm-1): i404.4625 53.0706 75.7694 112.3039 191.1193 213.0636 232.1117 257.8119 366.8333 442.1457 585.8338 662.0195 737.5905 799.7335 839.9435 896.8462 979.2241 1030.2230 1139.9255 1153.9226 1196.6627 1246.2535 1347.0080 1401.7276 1430.4788 1473.6777 1476.7676 1482.0538 1635.5428 1790.6947 2935.7923 3012.7106 3061.4622 3139.9394 3169.6280 3193.7743 Zero-point correction (Hartree): 0.099701 2-ONO2-1-propoxyl_ts1.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33340812 Electronic state : 2-A Cartesian coordinates (Angs): C 1.724364 -0.982044 -0.118258 C 0.565853 0.643419 0.521516 O 2.855048 -0.622982 0.216135 H 1.143481 -1.680524 0.508088 H 1.390482 -0.896064 -1.161486 C 0.716006 1.662018 -0.555585 O -0.703364 0.259523 0.928888 H 1.128210 0.789572 1.433973 N -1.570512 -0.257749 -0.054625 O -2.695672 -0.300068 0.313136 O -1.081973 -0.602631 -1.088395 H 0.259589 1.351701 -1.491569 H 1.780147 1.824568 -0.715422 H 0.262026 2.603894 -0.235358 Rotational constants (GHz): 3.8863500 1.2339100 1.1418300 Vibrational harmonic frequencies (cm-1): i392.9731 56.1904 73.2646 122.7058 173.1053 196.5113 243.3917 302.0727 355.5524 448.2447 605.2933 612.0321 728.8581 807.4880 859.4196 891.4871 929.9929 1029.8893 1137.5357 1159.3517 1171.1074 1244.3015 1362.6074 1404.2619 1426.3048 1472.3837 1482.4352 1492.1383 1626.1620 1788.5980 2943.9094 3040.1988 3051.6282 3135.6532 3172.0557 3207.4003 Zero-point correction (Hartree): 0.099678 2-ONO2-1-propoxyl_ts1.tpp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -472.29148063 E(CCSD/Aug-CC-pVDZ) (Hartree): -472.23171277 T1 diagnostic: 0.031618 E(MP2/Aug-CC-pVDZ) (Hartree): -472.17864846 E(MP3/Aug-CC-pVDZ) (Hartree): -472.19591882 E(PMP2/Aug-CC-pVDZ) (Hartree): -472.19939613 E(PMP3/Aug-CC-pVDZ) (Hartree): -472.21138566 E(PUHF/Aug-CC-pVDZ) (Hartree): -470.83085719 E(UHF/Aug-CC-pVDZ) (Hartree): -470.80710269 E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -472.69316172 E(CCSD/Aug-CC-pVTZ) (Hartree): -472.61049733 T1 diagnostic: 0.031535 E(MP2/Aug-CC-pVTZ) (Hartree): -472.57666641 E(MP3/Aug-CC-pVTZ) (Hartree): -472.58212995 E(PMP2/Aug-CC-pVTZ) (Hartree): -472.59854464 E(PMP3/Aug-CC-pVTZ) (Hartree): -472.59855448 E(PUHF/Aug-CC-pVTZ) (Hartree): -470.94489354 E(UHF/Aug-CC-pVTZ) (Hartree): -470.91992903 E(UM062X/Aug-CC-pVTZ) (Hartree): -473.33846496 Electronic state : 2-A Cartesian coordinates (Angs): C 1.545335 -1.049376 -0.551694 C 0.545099 0.552213 0.380991 O 2.645119 -1.071788 -0.001819 H 0.753951 -1.759580 -0.262535 H 1.412871 -0.565065 -1.533989 C 1.464626 1.697442 0.169948 O -0.632730 0.717452 -0.314293 H 0.438346 0.099082 1.356459 N -1.694523 -0.147236 0.036837 O -1.504560 -0.914085 0.930318 O -2.653807 0.031943 -0.635522 H 1.559417 1.925854 -0.890918 H 2.442828 1.433786 0.564699 H 1.091708 2.586719 0.683486 Rotational constants (GHz): 3.5853500 1.2297400 1.0420000 Vibrational harmonic frequencies (cm-1): i371.4533 62.0291 70.1819 90.5850 190.2904 201.5334 237.7623 292.8877 336.5817 413.5539 597.1494 635.9966 735.6339 796.5899 845.4053 893.1859 974.2869 1030.2261 1141.3583 1158.4899 1192.0927 1248.1723 1345.5704 1402.3986 1424.2514 1476.7335 1481.6913 1486.1253 1635.6613 1793.6472 2938.9514 3010.5898 3056.0109 3128.2100 3170.1875 3217.0272 Zero-point correction (Hartree): 0.099581 ################################################################################# 1-ONO2-2-pentoxyl (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 1-ONO2-2-pentoxyl.tptt 1.675e+43 0.21 0.21 1.181e+43 14 1-ONO2-2-pentoxyl.tmtt 1.342e+43 0.30 0.30 8.091e+42 9.57 1-ONO2-2-pentoxyl.mttt 1.230e+43 0.33 0.33 7.064e+42 8.35 1-ONO2-2-pentoxyl.tppt 1.339e+43 0.49 0.49 5.855e+42 6.92 1-ONO2-2-pentoxyl.pptt 1.524e+43 0.62 0.62 5.324e+42 6.3 1-ONO2-2-pentoxyl.mptt 1.479e+43 0.68 0.68 4.720e+42 5.58 1-ONO2-2-pentoxyl.tmpt 5.916e+42 0.40 0.40 3.003e+42 3.55 1-ONO2-2-pentoxyl.tmpp 2.985e+42 0.00 0.00 2.985e+42 3.53 1-ONO2-2-pentoxyl.tptp 1.018e+43 0.76 0.76 2.828e+42 3.34 1-ONO2-2-pentoxyl.tppp 4.373e+42 0.26 0.26 2.827e+42 3.34 1-ONO2-2-pentoxyl.pptp 1.220e+43 0.96 0.96 2.401e+42 2.84 1-ONO2-2-pentoxyl.ppmt 7.391e+42 0.79 0.79 1.932e+42 2.28 1-ONO2-2-pentoxyl.mtmm 5.072e+42 0.63 0.63 1.753e+42 2.07 1-ONO2-2-pentoxyl.tttt 1.007e+43 1.05 1.05 1.723e+42 2.04 1-ONO2-2-pentoxyl.tmtm 1.709e+43 1.39 1.39 1.645e+42 1.94 1-ONO2-2-pentoxyl.mptp 7.326e+42 0.93 0.93 1.525e+42 1.8 1-ONO2-2-pentoxyl.mtpp 3.564e+42 0.51 0.51 1.508e+42 1.78 1-ONO2-2-pentoxyl.mtpt 6.976e+42 0.92 0.92 1.477e+42 1.75 1-ONO2-2-pentoxyl.mtmt 1.223e+43 1.28 1.28 1.409e+42 1.67 1-ONO2-2-pentoxyl.tptm 1.469e+43 1.40 1.40 1.382e+42 1.63 1-ONO2-2-pentoxyl.mpmt 1.292e+43 1.34 1.34 1.339e+42 1.58 1-ONO2-2-pentoxyl.mptm 1.377e+43 1.51 1.51 1.084e+42 1.28 1-ONO2-2-pentoxyl.mppp 4.122e+42 0.80 0.80 1.076e+42 1.27 1-ONO2-2-pentoxyl.ttpt 4.684e+42 0.99 0.99 8.779e+41 1.04 1-ONO2-2-pentoxyl.ppmm 4.530e+42 0.99 0.99 8.584e+41 1.02 1-ONO2-2-pentoxyl.tmmt 7.735e+42 1.40 1.40 7.215e+41 0.853 1-ONO2-2-pentoxyl.mttm 9.951e+42 1.56 1.56 7.111e+41 0.841 1-ONO2-2-pentoxyl.tttp 6.965e+42 1.41 1.41 6.490e+41 0.768 1-ONO2-2-pentoxyl.pttt 7.204e+42 1.51 1.51 5.616e+41 0.664 1-ONO2-2-pentoxyl.ptmt 1.051e+43 1.77 1.77 5.277e+41 0.624 1-ONO2-2-pentoxyl.pptm 1.502e+43 1.99 1.99 5.190e+41 0.614 1-ONO2-2-pentoxyl.tpmt 8.727e+42 1.68 1.68 5.127e+41 0.606 1-ONO2-2-pentoxyl.mpmm 5.967e+42 1.52 1.52 4.611e+41 0.545 1-ONO2-2-pentoxyl.tpmm 5.646e+42 1.51 1.51 4.428e+41 0.524 1-ONO2-2-pentoxyl.tmmm 4.429e+42 1.38 1.38 4.309e+41 0.51 1-ONO2-2-pentoxyl.ttpp 4.222e+42 1.39 1.39 4.071e+41 0.481 1-ONO2-2-pentoxyl.pttm 7.515e+42 1.93 1.93 2.887e+41 0.341 1-ONO2-2-pentoxyl.pppt 1.772e+43 2.49 2.49 2.637e+41 0.312 1-ONO2-2-pentoxyl.pttp 4.104e+42 1.65 1.65 2.545e+41 0.301 1-ONO2-2-pentoxyl.ptmm 5.701e+42 1.96 1.96 2.098e+41 0.248 1-ONO2-2-pentoxyl.tttm 7.245e+42 2.18 2.18 1.830e+41 0.216 1-ONO2-2-pentoxyl.pmmt 3.877e+42 1.85 1.85 1.707e+41 0.202 1-ONO2-2-pentoxyl.pppp 4.683e+42 2.01 2.01 1.564e+41 0.185 1-ONO2-2-pentoxyl.tppm 7.413e+42 2.38 2.38 1.333e+41 0.158 1-ONO2-2-pentoxyl.ptpp 2.675e+42 1.78 1.78 1.317e+41 0.156 1-ONO2-2-pentoxyl.ptpt 5.646e+42 2.52 2.52 8.012e+40 0.0948 1-ONO2-2-pentoxyl.mppm 9.180e+42 2.95 2.95 6.345e+40 0.075 1-ONO2-2-pentoxyl.mtpm 5.754e+42 2.70 2.70 6.030e+40 0.0713 1-ONO2-2-pentoxyl.mtmp 6.456e+42 3.08 3.08 3.534e+40 0.0418 1-ONO2-2-pentoxyl.mpmp 5.917e+42 3.19 3.19 2.697e+40 0.0319 1-ONO2-2-pentoxyl.ppmp 1.199e+43 3.67 3.67 2.444e+40 0.0289 1-ONO2-2-pentoxyl.ttpm 3.804e+42 3.26 3.26 1.545e+40 0.0183 1-ONO2-2-pentoxyl.ptmp 3.292e+42 3.46 3.46 9.530e+39 0.0113 1-ONO2-2-pentoxyl.pppm 4.474e+42 4.42 4.42 2.580e+39 0.00305 1-ONO2-2-pentoxyl.ptpm 2.913e+42 4.45 4.45 1.589e+39 0.00188 Total 8.455e+43 100 1-ONO2-2-pentoxyl.mpmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97621570 Electronic state : 2-A Cartesian coordinates (Angs): C 0.210486 0.034511 0.376648 C -0.897895 0.887163 -0.214861 O 1.372892 0.336532 -0.407675 H 0.385130 0.305192 1.417667 H -0.005914 -1.029917 0.301245 C -2.247293 0.639542 0.504526 O -0.653568 2.225858 -0.070132 H -1.030516 0.653320 -1.279375 N 2.512631 -0.332768 -0.010215 O 3.467811 -0.068608 -0.668428 O 2.415974 -1.082506 0.921432 C -2.696289 -0.821169 0.496039 H -2.152979 1.002445 1.528837 H -2.987287 1.263388 0.003568 C -2.782765 -1.427184 -0.898841 H -2.038587 -1.422452 1.126034 H -3.678320 -0.857218 0.970020 H -3.228407 -2.419880 -0.864660 H -3.394578 -0.805638 -1.554417 H -1.799299 -1.527245 -1.360060 Rotational constants (GHz): 2.3123100 0.6541800 0.5731500 Vibrational harmonic frequencies (cm-1): 48.2926 50.6199 95.9517 121.9377 137.9260 184.4250 220.6372 274.2954 293.3567 344.3335 396.7462 476.9930 496.3175 641.2239 735.5846 769.2577 822.7498 868.4495 872.7384 926.4949 944.4044 972.6671 1034.4398 1050.4063 1090.9849 1111.2086 1114.7351 1172.3444 1206.6831 1259.3798 1286.6040 1305.1431 1353.1291 1356.1671 1375.6563 1397.5363 1421.2167 1435.9668 1491.6031 1499.4497 1500.9713 1510.1623 1515.8763 1759.6735 3013.5831 3059.2402 3069.4584 3077.6666 3091.4781 3098.3777 3124.2604 3130.2882 3140.0879 3153.4435 Zero-point correction (Hartree): 0.161528 1-ONO2-2-pentoxyl.mpmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97347233 Electronic state : 2-A Cartesian coordinates (Angs): C 0.148759 0.006771 -0.113214 C -0.821807 -1.114081 0.210904 O 1.438466 -0.502767 0.255377 H 0.132418 0.236346 -1.178426 H -0.059475 0.904270 0.466453 C -2.288343 -0.728292 -0.108987 O -0.578575 -2.234199 -0.537665 H -0.770352 -1.355820 1.281110 N 2.477102 0.378408 0.031155 O 3.540324 -0.058097 0.337870 O 2.200885 1.450964 -0.430314 C -2.762271 0.541741 0.611110 H -2.381220 -0.609739 -1.190290 H -2.892705 -1.587826 0.173318 C -2.653428 1.804101 -0.238361 H -3.805490 0.403636 0.895269 H -2.212026 0.663633 1.547190 H -2.987249 2.679294 0.317259 H -1.633453 1.993481 -0.572236 H -3.276419 1.715216 -1.128584 Rotational constants (GHz): 2.2019800 0.6920900 0.5568700 Vibrational harmonic frequencies (cm-1): 53.3147 62.6717 93.9121 103.2018 136.1162 188.1727 206.0497 238.1426 306.7746 341.6682 402.6891 442.7540 487.6755 638.5128 735.5930 776.4333 822.4770 855.8924 898.2989 925.9118 945.6236 975.0344 1039.2243 1068.9301 1094.5079 1099.1209 1107.1569 1166.4269 1215.5333 1256.9185 1290.3806 1306.3625 1345.0588 1360.2819 1376.0969 1395.4781 1422.0027 1435.8891 1493.9907 1497.6596 1504.0324 1506.2808 1516.7894 1759.7915 3008.1999 3060.7973 3068.6654 3076.5827 3090.6604 3100.8348 3134.5443 3136.4719 3142.5652 3156.6454 Zero-point correction (Hartree): 0.161456 1-ONO2-2-pentoxyl.mpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97614204 Electronic state : 2-A Cartesian coordinates (Angs): C -0.348679 -0.090695 -0.204359 C 0.678711 0.942956 0.220630 O -1.597541 0.389484 0.313961 H -0.399121 -0.152675 -1.291080 H -0.139519 -1.072012 0.217029 C 2.101716 0.543751 -0.238923 O 0.444369 2.161706 -0.358042 H 0.692713 1.037924 1.314676 N -2.677526 -0.419278 0.022756 O -3.705700 -0.007095 0.456562 O -2.465781 -1.415160 -0.611897 C 2.594979 -0.763784 0.373659 H 2.108447 0.481824 -1.328921 H 2.766631 1.360538 0.042188 C 4.062718 -1.003757 0.041708 H 2.458706 -0.732663 1.457055 H 2.001562 -1.601238 0.004332 H 4.412315 -1.945031 0.462702 H 4.214879 -1.040991 -1.037404 H 4.686623 -0.203043 0.439162 Rotational constants (GHz): 2.7698600 0.5584900 0.4874600 Vibrational harmonic frequencies (cm-1): 41.3855 56.4412 71.5649 96.2056 142.7376 173.1675 191.4106 250.7751 276.6281 307.0269 388.5050 445.8212 515.9987 639.9513 747.4781 751.7950 822.1475 865.8562 894.8175 920.2977 954.0330 981.1537 1037.2068 1059.6176 1094.7410 1105.1475 1109.5124 1169.2099 1234.9749 1252.4540 1301.7024 1304.9585 1330.3973 1361.2890 1382.1922 1396.6016 1416.5717 1435.2248 1490.6552 1498.7037 1503.8424 1504.7266 1513.5376 1760.2417 3010.4006 3059.0140 3063.6507 3074.2565 3090.1515 3096.3919 3122.9249 3135.1516 3141.5734 3156.4209 Zero-point correction (Hartree): 0.161177 1-ONO2-2-pentoxyl.mppm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97317639 Electronic state : 2-A Cartesian coordinates (Angs): C 0.264740 0.095158 0.393517 C -0.837288 -0.949957 0.262366 O 1.466747 -0.582862 0.000593 H 0.093883 0.945076 -0.261880 H 0.364659 0.440804 1.421876 C -2.168668 -0.528051 0.933052 O -1.052017 -1.336983 -1.033160 H -0.490993 -1.862085 0.775804 N 2.591645 0.215707 -0.009713 O 3.575911 -0.360657 -0.348797 O 2.458365 1.362333 0.317272 C -3.125765 0.240522 0.022990 H -2.666946 -1.430893 1.283098 H -1.923940 0.068488 1.814693 C -2.541050 1.497841 -0.608707 H -3.475083 -0.428908 -0.763641 H -4.000473 0.503996 0.619475 H -3.316957 2.071339 -1.113458 H -2.082799 2.146360 0.140817 H -1.786735 1.248139 -1.355372 Rotational constants (GHz): 2.8763800 0.6214300 0.5679100 Vibrational harmonic frequencies (cm-1): 36.0970 57.6320 78.7539 104.4501 147.4504 169.8985 229.7941 264.8410 302.8088 319.2375 338.0020 484.0950 492.2996 636.3446 737.2089 777.4556 822.3286 832.9044 880.8440 912.4376 940.2285 964.4820 1018.9230 1045.9972 1049.7213 1087.0607 1128.4894 1147.1347 1188.0848 1257.7976 1281.3317 1311.7313 1342.3371 1374.8378 1377.8799 1393.0589 1418.6832 1431.0719 1482.6873 1494.0773 1503.0289 1510.1797 1519.2020 1759.2381 2961.4088 3054.4083 3066.9576 3072.0603 3099.4054 3103.8694 3121.9368 3129.9332 3136.4143 3169.9474 Zero-point correction (Hartree): 0.160767 1-ONO2-2-pentoxyl.mppp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97699135 Electronic state : 2-A Cartesian coordinates (Angs): C 0.263604 0.142541 0.355175 C -0.831794 -0.914024 0.384858 O 1.475310 -0.571360 0.081802 H 0.078125 0.866455 -0.436580 H 0.351304 0.661128 1.310131 C -2.125371 -0.387506 1.035210 O -1.071949 -1.455115 -0.850634 H -0.488411 -1.765033 0.996939 N 2.587397 0.234224 -0.065326 O 3.582178 -0.374659 -0.299695 O 2.432714 1.417181 0.059709 C -2.656306 0.893883 0.397318 H -2.868008 -1.181753 0.953030 H -1.928001 -0.225999 2.096089 C -2.973048 0.744417 -1.084771 H -3.559013 1.186154 0.936399 H -1.942488 1.707710 0.547377 H -3.407977 1.658840 -1.485877 H -2.077300 0.519146 -1.666928 H -3.678545 -0.070461 -1.249491 Rotational constants (GHz): 2.8560800 0.6175700 0.5788800 Vibrational harmonic frequencies (cm-1): 53.7931 57.3660 83.8649 131.3673 162.7642 183.2934 224.8771 262.9532 299.3952 354.8308 378.4746 496.2375 545.8244 653.8239 737.5803 785.1676 822.5529 837.1566 874.6247 920.0638 952.2698 965.2929 1034.3321 1044.3677 1056.7977 1084.6330 1135.4568 1144.3285 1182.1262 1249.3459 1279.7832 1297.8226 1340.9143 1369.2425 1375.3912 1390.2653 1423.6766 1432.3916 1478.4271 1492.9424 1502.3906 1505.9452 1513.0910 1760.7048 2960.3112 3055.5839 3059.3842 3071.9073 3089.3003 3091.3315 3120.4069 3124.2982 3138.5242 3150.0102 Zero-point correction (Hartree): 0.161155 1-ONO2-2-pentoxyl.mptm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97578577 Electronic state : 2-A Cartesian coordinates (Angs): C -0.569241 0.532592 0.076611 C 0.747246 -0.087639 -0.361375 O -1.579180 -0.411558 -0.307393 H -0.584376 0.669471 1.156789 H -0.750282 1.482783 -0.424542 C 1.893933 0.925159 -0.100303 O 1.029783 -1.218212 0.353068 H 0.727941 -0.302213 -1.438110 N -2.863790 -0.030061 0.025736 O -3.689214 -0.824923 -0.293378 O -2.999125 1.025893 0.578603 C 3.274355 0.431104 -0.519830 H 1.622112 1.820421 -0.661861 H 1.887614 1.183262 0.961049 C 3.927586 -0.506917 0.487504 H 3.200108 -0.055884 -1.494826 H 3.913135 1.304787 -0.660882 H 4.922311 -0.800378 0.154533 H 4.030313 -0.016899 1.456578 H 3.336267 -1.410316 0.628269 Rotational constants (GHz): 4.4575600 0.4998200 0.4732600 Vibrational harmonic frequencies (cm-1): 33.3705 53.5760 70.9286 101.3435 119.2079 173.3504 208.9950 248.3752 278.7098 339.8715 394.8301 450.9084 525.7072 638.7508 739.7415 780.6671 821.6738 840.0630 903.5341 923.6021 944.6616 972.3536 1017.0336 1072.8105 1089.4522 1099.4573 1131.5030 1138.4326 1238.8394 1263.0099 1281.9559 1300.3992 1343.9916 1368.2451 1383.3274 1394.6973 1421.0529 1428.4829 1475.8238 1487.8463 1502.0633 1505.4266 1509.3449 1761.3200 3011.9032 3059.0550 3061.9952 3065.1764 3090.1795 3094.6659 3112.5530 3132.9685 3145.1908 3153.8005 Zero-point correction (Hartree): 0.161081 1-ONO2-2-pentoxyl.mptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97687873 Electronic state : 2-A Cartesian coordinates (Angs): C -0.548883 -0.574555 -0.003972 C 0.806334 0.103732 -0.090093 O -1.504388 0.492713 0.078069 H -0.734563 -1.166994 -0.898654 H -0.629058 -1.203429 0.882217 C 1.928618 -0.963344 -0.005032 O 0.983347 0.768919 -1.270675 H 0.937448 0.797499 0.751126 N -2.818178 0.072514 0.135388 O -3.597660 0.969244 0.195924 O -3.019996 -1.109898 0.122055 C 3.331970 -0.392003 -0.174288 H 1.826019 -1.436966 0.973757 H 1.731760 -1.721119 -0.765012 C 3.649717 0.732152 0.803525 H 4.040644 -1.210377 -0.038488 H 3.455045 -0.033941 -1.196233 H 4.696914 1.021414 0.734007 H 3.050493 1.617710 0.592699 H 3.455573 0.424881 1.833039 Rotational constants (GHz): 3.8872200 0.5122900 0.4916700 Vibrational harmonic frequencies (cm-1): 47.5603 56.4681 84.7795 95.7399 141.7074 172.2952 227.2940 265.0027 281.8746 329.0087 392.8169 446.8417 544.5739 638.6311 737.8653 768.4145 822.2924 858.0547 888.1777 926.5592 941.9208 974.3898 1021.9752 1072.3666 1088.8421 1090.4128 1106.6508 1158.4109 1213.1188 1262.1603 1270.7778 1310.1996 1338.8347 1369.5806 1380.9373 1406.7708 1417.9212 1434.9834 1478.4537 1492.5359 1502.5975 1504.5037 1516.9454 1760.5677 3010.0971 3058.5607 3061.6292 3074.5893 3089.3558 3105.4272 3115.9933 3132.5944 3141.6220 3151.4454 Zero-point correction (Hartree): 0.161256 1-ONO2-2-pentoxyl.mptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97677733 Electronic state : 2-A Cartesian coordinates (Angs): C 0.577756 -0.421761 0.091126 C -0.663492 0.416577 -0.158239 O 1.682770 0.424838 -0.255431 H 0.643074 -0.701682 1.141632 H 0.593445 -1.313964 -0.533950 C -1.934279 -0.437643 0.066654 O -0.752589 1.475705 0.703805 H -0.680615 0.776812 -1.195977 N 2.921308 -0.154316 -0.062711 O 3.826377 0.563029 -0.348068 O 2.945181 -1.279098 0.353560 C -3.222741 0.301153 -0.265021 H -1.834602 -1.326360 -0.560887 H -1.943201 -0.770401 1.106986 C -4.440828 -0.595365 -0.086081 H -3.307727 1.182319 0.370248 H -3.173368 0.661848 -1.294836 H -5.360037 -0.063504 -0.325926 H -4.381738 -1.471451 -0.733377 H -4.516794 -0.946963 0.943503 Rotational constants (GHz): 4.4554900 0.4682600 0.4401600 Vibrational harmonic frequencies (cm-1): 47.9237 50.5029 66.3610 94.6167 111.8842 170.1900 214.6926 248.2327 257.8953 310.4240 355.1049 429.9396 551.0164 636.9918 737.4590 753.2035 821.7831 846.4074 904.6691 921.4305 953.9823 985.4651 1021.5937 1064.3011 1077.8752 1094.9062 1106.3011 1157.8137 1226.1617 1259.4162 1270.9756 1307.9104 1330.9762 1360.0349 1379.9301 1408.2092 1416.8336 1434.3388 1478.1159 1497.1247 1504.7997 1505.2922 1512.9045 1760.6762 3006.1117 3056.0345 3059.5794 3067.8676 3090.2408 3097.1925 3113.1559 3132.7046 3139.9548 3151.9224 Zero-point correction (Hartree): 0.160751 1-ONO2-2-pentoxyl.mtmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97713317 Electronic state : 2-A Cartesian coordinates (Angs): C 0.189069 0.501177 0.898959 C -0.636177 0.842325 -0.333495 O 1.598188 0.613228 0.643790 H 0.025179 1.254076 1.668457 H -0.032013 -0.488820 1.289780 C -2.154439 0.786948 -0.038775 O -0.376773 2.105182 -0.790617 H -0.430788 0.130168 -1.144261 N 2.150243 -0.458391 -0.027714 O 3.312319 -0.331208 -0.241340 O 1.426292 -1.375636 -0.311206 C -2.628722 -0.559394 0.507249 H -2.391193 1.588502 0.662984 H -2.663106 1.014395 -0.975417 C -2.242363 -1.741837 -0.372297 H -2.252522 -0.709445 1.520920 H -3.714797 -0.506773 0.597560 H -2.702084 -2.660770 -0.012252 H -2.571938 -1.582656 -1.400411 H -1.162850 -1.897781 -0.388221 Rotational constants (GHz): 2.1325900 0.8248400 0.6685300 Vibrational harmonic frequencies (cm-1): 47.8695 72.0832 77.8100 91.5496 156.4780 202.4145 211.3590 278.2216 297.5021 331.9568 400.2306 466.0245 494.3440 658.2936 714.2749 761.2247 820.3804 834.4928 854.5262 909.4146 935.5582 941.9069 1019.3939 1042.7786 1070.2463 1096.5385 1113.8185 1172.0356 1189.7084 1264.8394 1293.8897 1315.4360 1351.0912 1351.5835 1375.6668 1396.1995 1422.0614 1425.8278 1476.1462 1491.7926 1500.4047 1510.0434 1516.6282 1757.1406 3004.8386 3059.9111 3067.1948 3074.1539 3095.7503 3107.5611 3124.4110 3130.8434 3140.1782 3168.6480 Zero-point correction (Hartree): 0.161032 1-ONO2-2-pentoxyl.mtmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97352132 Electronic state : 2-A Cartesian coordinates (Angs): C -0.122867 0.090396 -0.802487 C 0.489057 0.960788 0.284316 O -1.551612 0.238537 -0.849401 H 0.190514 0.449627 -1.781424 H 0.127332 -0.960337 -0.686843 C 2.026545 0.799815 0.366940 O 0.256079 2.291899 0.062642 H 0.087524 0.681512 1.267670 N -2.236400 -0.485728 0.106704 O -3.413500 -0.327418 0.060930 O -1.595239 -1.176614 0.852467 C 2.468430 -0.647178 0.635703 H 2.460421 1.165582 -0.566249 H 2.359259 1.468804 1.157720 C 2.930678 -1.383428 -0.617516 H 3.288920 -0.631437 1.352792 H 1.657110 -1.196124 1.119687 H 3.209516 -2.411165 -0.389251 H 2.157282 -1.411991 -1.385481 H 3.800043 -0.887953 -1.050378 Rotational constants (GHz): 2.1915100 0.7493100 0.6378100 Vibrational harmonic frequencies (cm-1): 37.1377 71.6352 89.4777 104.0331 120.6219 191.1981 223.5957 258.5831 320.6462 354.0230 417.0063 440.4507 490.1877 656.6826 712.3655 768.6880 821.2308 838.7293 885.4136 916.4184 943.1707 955.0041 1030.9891 1069.9563 1071.8647 1094.6583 1107.5500 1164.3105 1205.1415 1263.9868 1291.2835 1320.0406 1341.5738 1359.1907 1377.9348 1396.8818 1418.9125 1430.1613 1477.4328 1495.4012 1501.8908 1505.4007 1513.1305 1757.9182 3007.9823 3061.1928 3065.0887 3072.3395 3101.5482 3111.5057 3131.3125 3135.2655 3139.9167 3178.4388 Zero-point correction (Hartree): 0.161332 1-ONO2-2-pentoxyl.mtmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97638679 Electronic state : 2-A Cartesian coordinates (Angs): C 0.429768 0.516072 0.906522 C -0.402373 0.921663 -0.302296 O 1.836010 0.511463 0.615832 H 0.341306 1.286194 1.670332 H 0.139485 -0.450465 1.309153 C -1.903996 0.645542 -0.037508 O -0.303791 2.263069 -0.560511 H -0.113428 0.344095 -1.189507 N 2.274487 -0.609407 -0.063143 O 3.435084 -0.579542 -0.317892 O 1.467332 -1.464598 -0.310676 C -2.257401 -0.831021 -0.183233 H -2.151611 1.008826 0.962989 H -2.482222 1.237674 -0.746928 C -3.725831 -1.082509 0.134357 H -2.036076 -1.149395 -1.203418 H -1.629238 -1.438774 0.470286 H -3.979354 -2.134443 0.013075 H -3.957460 -0.797200 1.161064 H -4.370897 -0.502274 -0.526109 Rotational constants (GHz): 2.2823900 0.6926900 0.5757900 Vibrational harmonic frequencies (cm-1): 28.3053 57.5757 73.5471 98.7915 128.7922 200.1380 240.1334 245.4947 304.4478 362.2682 381.4139 460.9329 521.3139 658.2976 713.6349 738.0116 821.6527 849.5901 893.4401 916.5780 938.2808 963.4957 1036.4023 1055.7347 1089.1594 1095.0651 1118.0537 1160.5583 1233.3229 1263.1001 1303.3309 1314.9461 1326.7671 1360.6416 1385.2990 1395.7936 1416.2307 1430.0058 1478.7242 1489.1550 1496.5772 1503.7844 1512.5187 1758.2635 3020.2633 3060.1306 3061.7189 3071.4791 3095.2290 3114.2935 3120.1990 3133.3135 3140.8121 3175.2842 Zero-point correction (Hartree): 0.161322 1-ONO2-2-pentoxyl.mtpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97406022 Electronic state : 2-A Cartesian coordinates (Angs): C 0.215937 -0.322505 -0.696862 C -0.530250 0.499785 0.356995 O 1.426722 -0.893207 -0.189334 H -0.363100 -1.199325 -0.976723 H 0.427548 0.276660 -1.579497 C -1.816835 1.145770 -0.203978 O -0.734615 -0.198603 1.511860 H 0.149617 1.309997 0.676120 N 2.485278 -0.012136 -0.086805 O 3.469532 -0.510400 0.354536 O 2.307240 1.120863 -0.446787 C -3.082286 0.336279 0.074958 H -1.928869 2.139497 0.227692 H -1.689924 1.282957 -1.281093 C -3.033232 -1.100500 -0.430045 H -3.266280 0.332910 1.149261 H -3.921360 0.858782 -0.386532 H -3.995463 -1.591810 -0.293988 H -2.787633 -1.140671 -1.493427 H -2.292513 -1.686236 0.117211 Rotational constants (GHz): 3.3125300 0.6357300 0.6132500 Vibrational harmonic frequencies (cm-1): 28.3109 68.8473 76.1451 116.7612 129.7321 228.0723 262.2113 296.6884 315.1236 353.1581 395.8883 471.3365 578.7956 662.1176 715.1689 781.1182 819.4556 821.0675 881.4662 896.0593 934.6461 974.5042 1013.9868 1052.5067 1071.9374 1100.2233 1128.1923 1145.0081 1190.4489 1241.3434 1294.5605 1306.4132 1330.8083 1361.2406 1376.8838 1387.4603 1414.1027 1416.4004 1482.2270 1485.3772 1493.5581 1506.5163 1517.3864 1759.5235 2942.8816 3050.0060 3060.0215 3074.4499 3102.9192 3114.7276 3117.7560 3127.5805 3135.0460 3175.8645 Zero-point correction (Hartree): 0.161258 1-ONO2-2-pentoxyl.mtpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97746430 Electronic state : 2-A Cartesian coordinates (Angs): C -0.195081 -0.042752 0.719390 C 0.520977 0.112440 -0.619113 O -1.451167 -0.721562 0.587832 H 0.367548 -0.713281 1.365802 H -0.339936 0.914957 1.215315 C 1.734636 1.052271 -0.520573 O 0.838166 -1.095768 -1.179432 H -0.174234 0.568115 -1.344577 N -2.478018 0.060240 0.097166 O -3.504046 -0.528548 -0.016546 O -2.235269 1.211561 -0.149433 C 2.738457 0.644128 0.555935 H 2.217225 1.054120 -1.498583 H 1.366467 2.061735 -0.330287 C 3.296561 -0.759508 0.359254 H 3.555608 1.367140 0.544231 H 2.280405 0.728966 1.544632 H 4.051619 -0.989565 1.109773 H 2.514734 -1.518674 0.431019 H 3.751916 -0.860131 -0.626215 Rotational constants (GHz): 3.2815600 0.6424800 0.6150500 Vibrational harmonic frequencies (cm-1): 42.7452 68.1359 81.3791 118.0183 150.2484 206.3127 252.1273 272.3804 339.8495 377.2563 403.7774 482.9602 548.4061 664.7624 715.0809 781.8445 821.5238 837.1006 856.4016 910.6006 934.9423 958.0944 1022.2093 1038.7976 1053.9734 1091.8057 1132.6496 1146.4301 1174.0878 1246.0074 1294.7169 1300.0401 1338.6592 1364.9025 1376.1855 1388.1102 1415.7174 1423.5881 1476.0749 1481.7460 1492.0910 1505.1489 1508.9089 1758.7551 2961.2084 3054.5024 3057.9597 3071.5195 3091.5938 3108.0278 3119.5595 3123.3884 3138.0344 3166.1716 Zero-point correction (Hartree): 0.161172 1-ONO2-2-pentoxyl.mtpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97660365 Electronic state : 2-A Cartesian coordinates (Angs): C -0.328683 0.039475 0.764522 C 0.395370 -0.421071 -0.498501 O -1.688956 -0.410614 0.805810 H 0.104809 -0.443810 1.637211 H -0.290111 1.120560 0.881199 C 1.748944 0.273326 -0.684488 O 0.506188 -1.785530 -0.552100 H -0.229833 -0.172826 -1.373479 N -2.556529 0.310127 0.008829 O -3.674432 -0.090957 0.048477 O -2.105911 1.234573 -0.613801 C 2.720996 -0.001937 0.459215 H 2.174525 -0.086806 -1.622042 H 1.583605 1.348085 -0.791096 C 4.094872 0.595012 0.187120 H 2.326628 0.408756 1.391894 H 2.803876 -1.082247 0.600836 H 4.782356 0.403459 1.009489 H 4.527250 0.170260 -0.719272 H 4.028495 1.675072 0.049156 Rotational constants (GHz): 3.4434300 0.5689000 0.5432500 Vibrational harmonic frequencies (cm-1): 35.0970 68.1552 89.1174 105.8375 119.5248 174.0411 248.7633 258.2405 302.9362 347.8777 396.0064 480.6182 565.5495 673.0630 717.2477 743.5122 821.3667 849.5068 864.4603 915.4128 935.9425 977.3448 1032.0141 1033.6224 1062.6245 1091.0936 1127.7995 1160.0516 1183.1293 1254.8903 1292.1275 1322.9561 1330.8733 1349.1226 1375.2464 1401.3415 1415.1276 1416.9763 1480.3633 1483.8380 1495.7986 1504.5644 1511.0133 1758.6871 2958.4556 3050.1411 3061.1617 3065.5395 3083.5120 3109.7491 3115.9646 3129.8824 3139.4434 3168.8173 Zero-point correction (Hartree): 0.160965 1-ONO2-2-pentoxyl.mttm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97585987 Electronic state : 2-A Cartesian coordinates (Angs): C -0.587584 0.065827 -1.062752 C 0.512617 0.048440 -0.009862 O -1.788446 0.683923 -0.576248 H -0.294451 0.720935 -1.880773 H -0.811559 -0.931026 -1.435134 C 1.739163 -0.714948 -0.578987 O 0.922403 1.313765 0.305945 H 0.185460 -0.486950 0.890158 N -2.573426 -0.127913 0.221415 O -3.545250 0.419279 0.632337 O -2.206993 -1.257224 0.402806 C 2.931772 -0.784425 0.368805 H 1.370542 -1.716574 -0.805907 H 2.028975 -0.244242 -1.521711 C 3.791036 0.473760 0.370912 H 2.574568 -0.998414 1.378540 H 3.546243 -1.636525 0.072906 H 4.640684 0.361515 1.043216 H 4.179860 0.673763 -0.628464 H 3.217914 1.343031 0.689838 Rotational constants (GHz): 3.5839300 0.5746900 0.5497800 Vibrational harmonic frequencies (cm-1): 37.8070 49.8751 70.0813 98.6451 124.2413 179.6463 240.7911 271.4225 313.1918 368.6642 411.8028 451.2662 517.3784 651.8709 706.3919 775.2437 820.9426 841.5732 902.5297 910.2967 940.3211 950.0668 1014.6657 1045.3432 1087.2092 1112.3086 1120.4573 1133.2015 1237.3517 1281.0830 1287.6077 1305.1101 1344.0076 1373.6171 1383.7595 1397.9522 1419.7061 1421.4438 1471.0857 1480.3135 1487.6814 1503.1881 1510.0285 1760.2604 3023.9924 3058.3438 3059.7176 3064.4828 3095.0880 3107.8408 3110.6799 3131.6481 3146.0524 3169.3377 Zero-point correction (Hartree): 0.161246 1-ONO2-2-pentoxyl.mttt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97705293 Electronic state : 2-A Cartesian coordinates (Angs): C -0.635410 0.412711 -1.013794 C 0.437499 0.366344 0.069764 O -1.938435 0.688447 -0.486314 H -0.458186 1.264547 -1.668039 H -0.656912 -0.504082 -1.598335 C 1.802292 -0.032056 -0.507111 O 0.501164 1.536378 0.776277 H 0.157548 -0.389889 0.824416 N -2.557028 -0.391665 0.112012 O -3.629546 -0.133323 0.553565 O -1.968728 -1.439939 0.118238 C 2.866640 -0.224572 0.563384 H 1.675770 -0.953567 -1.080521 H 2.116427 0.742802 -1.212442 C 4.221160 -0.574136 -0.038520 H 2.942154 0.685687 1.157993 H 2.547162 -1.017447 1.244055 H 4.972975 -0.716798 0.736077 H 4.164735 -1.492616 -0.624279 H 4.568805 0.220773 -0.699486 Rotational constants (GHz): 3.4180100 0.5484100 0.5223800 Vibrational harmonic frequencies (cm-1): 36.3168 57.3121 72.6941 93.5533 123.4926 153.0202 249.7245 263.1123 300.2898 327.4660 371.2462 436.0002 540.6693 655.7931 715.5087 737.9748 821.6698 836.2092 899.5493 917.4255 935.7930 974.9025 992.2399 1046.0419 1066.6770 1105.0196 1119.2842 1167.2481 1197.9998 1254.4635 1279.4462 1306.9938 1326.4503 1351.9588 1370.8773 1394.1493 1416.8873 1420.8069 1477.7703 1486.9004 1498.0918 1505.8050 1513.3374 1759.5452 2951.6212 3046.4174 3058.4330 3062.7532 3089.0955 3107.5455 3110.4431 3130.9974 3138.3295 3165.6085 Zero-point correction (Hartree): 0.160472 1-ONO2-2-pentoxyl.pmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97543065 Electronic state : 2-A Cartesian coordinates (Angs): C -0.710817 1.091639 0.947203 C 0.536185 1.567179 0.204879 O -1.670146 0.506841 0.056066 H -0.467200 0.400587 1.749452 H -1.238329 1.951378 1.355228 C 1.301503 0.435956 -0.523564 O 0.230898 2.491862 -0.755290 H 1.227978 1.999091 0.943929 N -1.658189 -0.871952 -0.040460 O -2.443770 -1.285827 -0.831037 O -0.896585 -1.485479 0.655804 C 2.078574 -0.453485 0.441581 H 0.591862 -0.147094 -1.112488 H 1.986800 0.903150 -1.231016 C 2.641132 -1.676063 -0.270994 H 2.887754 0.129610 0.886043 H 1.431276 -0.778287 1.256470 H 3.234662 -2.288445 0.406077 H 1.832409 -2.293812 -0.662535 H 3.277476 -1.383050 -1.106912 Rotational constants (GHz): 1.5051200 1.1019500 0.7439100 Vibrational harmonic frequencies (cm-1): 44.7237 67.4729 81.1496 135.9193 150.0278 191.1424 249.9045 262.6006 279.7294 362.6797 404.6914 454.3706 554.8566 661.7611 691.6036 747.9169 814.2432 827.1778 872.3305 915.2785 933.2362 940.1986 1026.1515 1056.6976 1081.7145 1096.9034 1123.1406 1138.3364 1233.7991 1254.4286 1299.7284 1319.5300 1323.1400 1365.9476 1370.6451 1385.7940 1414.0386 1429.5714 1484.6511 1493.7791 1498.3224 1504.2533 1511.6653 1757.5358 2983.0557 3059.8778 3064.5381 3081.8613 3103.1459 3114.9386 3123.3188 3135.0522 3139.3872 3173.3115 Zero-point correction (Hartree): 0.161274 1-ONO2-2-pentoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97680721 Electronic state : 2-A Cartesian coordinates (Angs): C 0.217509 0.393097 -0.830737 C -1.064308 1.059569 -0.348897 O 1.040412 0.220068 0.329817 H 0.019516 -0.576711 -1.287216 H 0.726777 1.033336 -1.548291 C -1.718814 0.356200 0.864297 O -0.883402 2.369350 -0.002839 H -1.789539 1.024071 -1.176018 N 2.279514 -0.330323 0.070912 O 2.950814 -0.456682 1.045335 O 2.530730 -0.614690 -1.066621 C -1.926626 -1.140792 0.651402 H -1.085363 0.529499 1.733009 H -2.672782 0.852089 1.042842 C -2.808214 -1.473628 -0.546025 H -0.959911 -1.640111 0.560642 H -2.384163 -1.537530 1.558764 H -3.023289 -2.540157 -0.588087 H -3.758971 -0.941378 -0.487200 H -2.334581 -1.201897 -1.490602 Rotational constants (GHz): 1.9688900 0.7663200 0.6684100 Vibrational harmonic frequencies (cm-1): 46.3000 57.4193 101.0786 130.5814 160.6050 170.7000 222.9962 262.6280 300.3946 324.1783 389.0702 473.0584 560.9932 628.8448 748.4412 776.0450 808.4369 822.9568 874.9928 916.3297 934.7726 961.2871 1024.1691 1060.7576 1067.2134 1097.0066 1125.2221 1158.8962 1182.6237 1262.7134 1284.1039 1301.6551 1353.4171 1361.9189 1370.9525 1391.8089 1419.2131 1431.4396 1491.5772 1495.1348 1507.2740 1508.7277 1516.8895 1760.3515 2984.1895 3058.6122 3069.5419 3084.8174 3094.2378 3100.6358 3124.9297 3138.0376 3139.3397 3151.1015 Zero-point correction (Hartree): 0.161273 1-ONO2-2-pentoxyl.ppmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97256620 Electronic state : 2-A Cartesian coordinates (Angs): C 0.273190 0.232108 -0.839241 C -1.013445 0.968201 -0.482150 O 1.106296 0.266859 0.325527 H 0.076066 -0.801673 -1.117866 H 0.778573 0.737751 -1.660155 C -1.729950 0.422696 0.789788 O -0.791288 2.297158 -0.239930 H -1.707408 0.854436 -1.328148 N 2.345415 -0.313220 0.153004 O 3.023931 -0.272476 1.129863 O 2.592175 -0.781969 -0.923223 C -2.843682 -0.571171 0.474458 H -0.978456 -0.023475 1.440123 H -2.145200 1.278031 1.321503 C -2.381430 -1.815254 -0.273834 H -3.298315 -0.866702 1.421363 H -3.624021 -0.065212 -0.098112 H -3.190147 -2.539293 -0.359722 H -2.054053 -1.578052 -1.286961 H -1.551958 -2.299331 0.244930 Rotational constants (GHz): 2.0524500 0.7259600 0.6343300 Vibrational harmonic frequencies (cm-1): 24.5960 47.7780 83.5154 122.2761 151.7209 172.3082 255.6152 260.1827 298.2646 322.7156 366.5437 449.6396 574.8821 629.2747 761.2821 778.9955 814.9233 822.2084 886.4145 911.5655 932.3216 966.7187 1034.5368 1047.3182 1088.2152 1104.1112 1116.9102 1152.9791 1236.5615 1249.0979 1284.5996 1302.6650 1356.4572 1366.6542 1377.1679 1394.2499 1416.5756 1434.1880 1487.2972 1491.7149 1503.3897 1509.1111 1514.7378 1759.1042 2985.0779 3056.0375 3062.0810 3086.2806 3098.1241 3101.5251 3124.8483 3136.1767 3137.0668 3157.7453 Zero-point correction (Hartree): 0.161309 1-ONO2-2-pentoxyl.ppmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97682556 Electronic state : 2-A Cartesian coordinates (Angs): C -0.483124 0.814309 0.730536 C 0.834299 1.406131 0.247700 O -0.993386 0.024973 -0.351053 H -0.338506 0.185237 1.608500 H -1.187622 1.609062 0.967754 C 1.792574 0.369605 -0.385945 O 0.659641 2.392885 -0.682777 H 1.351913 1.825094 1.123723 N -2.226508 -0.544760 -0.106178 O -2.636355 -1.188905 -1.019050 O -2.727642 -0.338736 0.963522 C 2.039724 -0.832864 0.517722 H 1.368864 0.044680 -1.336222 H 2.728755 0.884642 -0.599981 C 3.096483 -1.757369 -0.073827 H 2.356163 -0.491127 1.506665 H 1.109893 -1.387808 0.654485 H 3.262094 -2.625027 0.562868 H 2.788743 -2.114995 -1.056685 H 4.047462 -1.237053 -0.190121 Rotational constants (GHz): 1.7785400 0.7715300 0.6235200 Vibrational harmonic frequencies (cm-1): 44.5437 54.9993 91.6765 119.9344 162.0440 173.3757 198.0904 251.1381 273.1881 300.3870 355.7115 467.5261 550.8659 618.9376 745.2049 775.0969 822.0895 825.3563 871.8805 929.1480 937.0443 960.2272 1037.1853 1064.6732 1065.9882 1093.5725 1122.5338 1155.1875 1213.1686 1270.2396 1284.1664 1305.2443 1333.5111 1365.0784 1376.5375 1392.6143 1416.6686 1432.8499 1490.1833 1497.9259 1504.4223 1511.0122 1514.2013 1760.4061 2983.1379 3052.0847 3063.5277 3085.4880 3090.3870 3095.7413 3130.0337 3138.1877 3140.2345 3151.1148 Zero-point correction (Hartree): 0.160988 1-ONO2-2-pentoxyl.pppm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97117940 Electronic state : 2-A Cartesian coordinates (Angs): C 0.135589 -1.025608 0.680998 C -1.316306 -1.215805 0.247833 O 0.759512 -0.259390 -0.358715 H 0.202385 -0.491817 1.628317 H 0.640396 -1.986376 0.761939 C -2.246671 -0.003922 0.383270 O -1.389434 -1.811857 -0.985029 H -1.716120 -1.998874 0.919743 N 2.075089 0.070724 -0.104542 O 2.575179 0.710612 -0.974042 O 2.548992 -0.307173 0.930494 C -1.846409 1.233712 -0.430254 H -3.228616 -0.357236 0.068992 H -2.325050 0.258507 1.441804 C -0.996887 2.227730 0.355140 H -1.328598 0.922972 -1.338494 H -2.755671 1.740417 -0.754677 H -0.691951 3.065335 -0.270443 H -1.561517 2.626887 1.199016 H -0.090768 1.770935 0.752012 Rotational constants (GHz): 1.8589300 0.9274300 0.7446300 Vibrational harmonic frequencies (cm-1): 43.3121 57.8542 91.2336 144.4994 156.3142 176.3099 210.3541 258.2831 267.4409 343.4619 404.9649 452.3044 587.6651 674.6766 756.7425 782.1379 820.4731 839.3503 866.7588 908.8179 960.8715 970.4823 1017.2529 1050.8299 1075.4327 1088.5826 1143.4268 1151.3818 1169.1992 1229.1246 1280.6953 1301.2436 1333.2790 1362.3739 1378.3315 1390.7460 1415.9477 1431.4108 1479.5909 1494.0354 1502.4536 1508.7374 1512.2212 1759.6262 2925.8995 3057.0263 3065.4680 3074.7559 3094.4062 3107.8282 3114.9178 3133.6518 3143.2820 3153.4681 Zero-point correction (Hartree): 0.161114 1-ONO2-2-pentoxyl.pppp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97488911 Electronic state : 2-A Cartesian coordinates (Angs): C -0.394423 -1.220342 -0.193545 C 1.104428 -1.280303 0.086322 O -0.827782 0.106524 0.132390 H -0.613335 -1.431867 -1.240373 H -0.920828 -1.931771 0.439686 C 2.008967 -0.485413 -0.875636 O 1.404398 -1.041830 1.400220 H 1.386495 -2.339183 -0.059779 N -2.187566 0.304982 0.001523 O -2.530299 1.408443 0.286635 O -2.847777 -0.621947 -0.376238 C 1.824161 1.030191 -0.862770 H 3.035968 -0.727531 -0.596838 H 1.843320 -0.875713 -1.881855 C 2.021810 1.652920 0.512208 H 2.551327 1.448658 -1.561698 H 0.839495 1.292367 -1.249519 H 1.961859 2.739153 0.457656 H 1.256388 1.315183 1.212306 H 2.994296 1.383995 0.926207 Rotational constants (GHz): 2.1134700 0.8404200 0.7195600 Vibrational harmonic frequencies (cm-1): 44.4001 60.0974 75.8854 139.8243 153.4683 180.3298 223.5358 256.8654 295.1643 341.8042 386.0346 487.1113 582.6417 665.3294 748.8940 787.3740 809.9935 822.3180 868.9752 906.2600 946.5489 961.0176 1021.4387 1044.1325 1055.9238 1077.2279 1139.2465 1148.4641 1171.4222 1259.4005 1293.8320 1302.4803 1341.4571 1366.9005 1373.6694 1391.7993 1420.7611 1432.7285 1475.5675 1487.2289 1501.6006 1507.5907 1509.0213 1760.1683 2933.8379 3058.1116 3061.6376 3069.4740 3089.3460 3099.9250 3114.5943 3129.4869 3136.6745 3148.8436 Zero-point correction (Hartree): 0.160993 1-ONO2-2-pentoxyl.pppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97382986 Electronic state : 2-A Cartesian coordinates (Angs): C 0.660527 -1.094574 0.469867 C -0.780403 -1.446768 0.118029 O 0.967640 0.133341 -0.203090 H 0.785241 -0.963582 1.544578 H 1.330220 -1.875639 0.115394 C -1.864274 -0.470422 0.601481 O -0.932286 -1.764961 -1.206359 H -0.968053 -2.407360 0.633179 N 2.269960 0.560232 -0.031152 O 2.511231 1.573881 -0.605858 O 2.985174 -0.111688 0.657704 C -1.986314 0.811354 -0.219229 H -2.814542 -1.005921 0.557047 H -1.677912 -0.233736 1.652283 C -3.209332 1.615805 0.201017 H -1.088874 1.417501 -0.109873 H -2.058834 0.545919 -1.275802 H -3.294212 2.535583 -0.375602 H -4.124708 1.041036 0.054308 H -3.153330 1.887635 1.256390 Rotational constants (GHz): 1.9909500 0.7428400 0.6117400 Vibrational harmonic frequencies (cm-1): 28.1539 53.1584 71.4285 95.8908 136.9758 167.8720 203.6205 245.7331 265.2492 313.7748 378.9370 489.1279 575.3885 661.7082 737.6234 776.5462 821.5183 836.7068 872.8143 916.2875 958.3284 963.2053 1012.4134 1035.6558 1059.0956 1081.2278 1148.0938 1160.5067 1178.9788 1260.1621 1296.1270 1321.4463 1326.1856 1351.8182 1371.7329 1403.9981 1415.0914 1434.3973 1476.5721 1497.0031 1504.7877 1508.6780 1512.6358 1761.1787 2929.4842 3055.2147 3057.1794 3075.4124 3090.7385 3097.8382 3114.7454 3135.8539 3142.2228 3151.2498 Zero-point correction (Hartree): 0.160697 1-ONO2-2-pentoxyl.pptm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97491243 Electronic state : 2-A Cartesian coordinates (Angs): C 0.692742 -1.022834 0.196127 C -0.815860 -0.949199 -0.010418 O 1.214440 0.281178 -0.081403 H 0.927951 -1.303211 1.223260 H 1.135642 -1.745719 -0.486279 C -1.460518 0.211588 0.795349 O -1.153057 -0.779760 -1.321912 H -1.250368 -1.882688 0.376381 N 2.590193 0.367159 -0.014189 O 3.005739 1.454324 -0.261501 O 3.192406 -0.627161 0.280875 C -2.984874 0.213902 0.780632 H -1.084573 0.091592 1.813621 H -1.069438 1.153757 0.411348 C -3.590856 0.812305 -0.483356 H -3.351755 -0.804831 0.928080 H -3.324918 0.788849 1.643995 H -4.678363 0.827554 -0.421961 H -3.248873 1.838724 -0.621340 H -3.306675 0.242644 -1.366257 Rotational constants (GHz): 3.1547100 0.5761600 0.5506800 Vibrational harmonic frequencies (cm-1): 27.1976 51.9211 69.7822 104.2180 142.3165 171.6244 213.3702 242.8865 292.0263 348.8163 383.6425 435.9244 587.2771 620.5522 755.3982 776.2612 822.2556 834.2301 868.5795 917.6124 937.6339 962.9917 1021.0090 1054.9602 1086.8980 1095.4036 1126.9135 1135.7187 1229.2945 1266.3966 1287.9515 1293.3248 1338.3954 1363.0176 1381.4720 1390.5953 1419.8021 1437.0047 1479.5370 1488.9962 1503.6968 1510.3786 1511.5024 1760.3294 2988.4801 3056.1355 3066.1801 3069.1448 3087.7594 3091.7306 3126.2683 3133.3921 3147.7065 3147.9408 Zero-point correction (Hartree): 0.160984 1-ONO2-2-pentoxyl.pptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97614998 Electronic state : 2-A Cartesian coordinates (Angs): C -0.566392 -0.854908 -0.296342 C 0.871905 -0.621683 0.144985 O -1.317470 0.266611 0.187636 H -0.646878 -0.907037 -1.382083 H -0.955392 -1.770287 0.145014 C 1.454894 0.719085 -0.344526 O 1.042881 -0.756629 1.495075 H 1.477873 -1.423921 -0.309969 N -2.669748 0.201537 -0.079857 O -3.277822 1.133816 0.340970 O -3.066918 -0.752071 -0.689004 C 2.922347 0.912714 0.018097 H 1.323394 0.746377 -1.429498 H 0.850724 1.522738 0.075095 C 3.835665 -0.183384 -0.517887 H 3.238648 1.878074 -0.379538 H 3.018596 0.972490 1.101983 H 4.882551 0.071846 -0.362067 H 3.657883 -1.133725 -0.014084 H 3.684945 -0.332082 -1.589228 Rotational constants (GHz): 3.4839200 0.5501000 0.5351700 Vibrational harmonic frequencies (cm-1): 35.2195 55.8469 68.0064 104.6301 139.3128 167.9848 219.7658 249.5789 277.1612 306.4529 364.0168 447.9734 592.9921 634.0928 740.9493 780.6864 812.5831 822.8198 861.1463 916.5420 937.2070 961.1571 1008.4097 1036.7081 1057.9984 1095.0214 1130.4985 1152.0504 1177.7891 1263.7591 1294.2860 1300.2535 1328.0736 1366.1762 1378.4378 1396.9059 1415.9501 1430.8828 1485.4837 1491.1994 1502.5531 1507.0845 1516.5680 1760.3174 2956.0953 3056.0073 3061.2733 3075.6130 3090.3385 3108.5551 3124.0281 3131.5302 3138.9131 3151.4405 Zero-point correction (Hartree): 0.160580 1-ONO2-2-pentoxyl.pptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97641047 Electronic state : 2-A Cartesian coordinates (Angs): C -0.735008 -0.868129 -0.559243 C 0.716507 -1.039060 -0.133000 O -1.258550 0.184899 0.261938 H -0.813211 -0.584981 -1.608610 H -1.295499 -1.783378 -0.380217 C 1.550030 0.248169 -0.223289 O 0.834358 -1.618841 1.103605 H 1.166677 -1.774381 -0.824426 N -2.591516 0.466977 0.039682 O -3.011502 1.334316 0.737533 O -3.156480 -0.169265 -0.805317 C 3.044111 -0.008200 -0.096753 H 1.324752 0.731084 -1.177762 H 1.212747 0.926915 0.561768 C 3.846298 1.286240 -0.117611 H 3.233263 -0.551674 0.829416 H 3.368972 -0.657759 -0.913896 H 4.914368 1.091740 -0.033695 H 3.677171 1.836990 -1.043899 H 3.557136 1.933618 0.710850 Rotational constants (GHz): 2.7092800 0.5645600 0.5175900 Vibrational harmonic frequencies (cm-1): 47.5010 51.6388 67.0124 97.1577 122.1616 165.0008 210.4287 244.0959 262.0343 277.9037 378.1369 415.5283 589.7877 636.6327 729.8249 783.2938 820.5376 826.3479 874.1146 926.2703 949.6051 960.3396 996.5615 1033.7449 1069.5473 1094.6839 1131.4014 1160.4446 1197.2676 1260.8775 1286.4967 1297.5800 1327.3281 1348.3383 1368.0772 1400.1380 1414.9310 1431.1787 1483.8940 1497.5832 1504.2591 1507.0579 1513.0415 1761.4290 2942.3948 3050.8397 3059.9295 3061.9635 3091.6356 3097.9598 3113.9042 3130.3377 3139.6004 3153.5051 Zero-point correction (Hartree): 0.160299 1-ONO2-2-pentoxyl.ptmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97568978 Electronic state : 2-A Cartesian coordinates (Angs): C -0.086498 0.027770 1.018993 C 0.679377 0.952712 0.078033 O -0.938135 -0.839225 0.268980 H 0.586014 -0.639866 1.554426 H -0.670924 0.597635 1.735372 C 1.488457 0.179811 -1.000801 O -0.165240 1.745335 -0.645941 H 1.384435 1.558696 0.662954 N -2.226585 -0.355189 0.033965 O -2.802151 -0.987842 -0.792012 O -2.606517 0.572711 0.681825 C 2.432429 -0.868097 -0.416632 H 0.776749 -0.289852 -1.678497 H 2.050128 0.921933 -1.567751 C 3.429160 -0.309514 0.591208 H 1.856091 -1.680797 0.029234 H 2.973545 -1.311804 -1.253762 H 4.158990 -1.065001 0.877832 H 3.970887 0.539285 0.170877 H 2.938974 0.032162 1.503935 Rotational constants (GHz): 2.7142000 0.7282900 0.6865300 Vibrational harmonic frequencies (cm-1): 34.7863 58.5959 76.8575 93.1039 153.1175 207.1252 255.0934 290.3942 330.3872 359.5774 448.5036 484.5250 562.8796 672.1523 698.8847 743.7849 810.6918 832.5436 871.3595 907.3409 913.1872 936.4283 1023.9533 1063.7021 1072.5497 1096.0236 1136.3216 1152.3443 1226.1787 1267.8789 1295.9991 1312.2829 1344.1736 1361.9788 1372.5148 1380.6890 1419.2549 1431.3401 1483.4845 1491.8755 1502.1452 1508.3540 1514.0011 1774.7624 3006.5791 3058.6410 3068.0206 3083.5246 3098.7702 3116.9304 3125.2082 3136.8674 3137.9548 3173.2408 Zero-point correction (Hartree): 0.161702 1-ONO2-2-pentoxyl.ptmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97350214 Electronic state : 2-A Cartesian coordinates (Angs): C 0.112187 -0.620262 -0.783940 C -0.639504 0.687257 -0.514409 O 1.026020 -0.889826 0.276683 H -0.566075 -1.469846 -0.775198 H 0.640293 -0.584248 -1.732453 C -1.526139 0.606539 0.765720 O 0.231029 1.707831 -0.253154 H -1.285201 0.916315 -1.373788 N 2.276084 -0.281227 0.146689 O 2.909785 -0.328614 1.150766 O 2.574263 0.164666 -0.920687 C -2.983176 0.273773 0.459087 H -1.078698 -0.127738 1.436768 H -1.475164 1.571611 1.268921 C -3.195400 -1.063414 -0.239591 H -3.527777 0.277620 1.404712 H -3.410764 1.076020 -0.146011 H -4.257305 -1.282265 -0.340275 H -2.769814 -1.066243 -1.244225 H -2.738668 -1.878451 0.324662 Rotational constants (GHz): 2.8679300 0.6965800 0.6645600 Vibrational harmonic frequencies (cm-1): 47.7988 68.7835 86.8038 101.1744 133.3112 245.6369 258.6774 299.4769 304.5344 357.2131 430.2502 461.4926 577.2501 680.5481 709.0908 768.1109 808.7642 819.2385 890.1529 902.2707 910.9073 937.5033 1036.2574 1042.0345 1084.3603 1098.5212 1138.7080 1157.0523 1242.5338 1278.9578 1301.5575 1308.3242 1353.2983 1364.2552 1375.0071 1383.8998 1416.7970 1433.5304 1486.6759 1489.8882 1492.3462 1507.5757 1515.3210 1774.9069 3001.2434 3055.2463 3062.3105 3079.5375 3096.7620 3122.3856 3126.9379 3128.9827 3137.1643 3180.8334 Zero-point correction (Hartree): 0.161914 1-ONO2-2-pentoxyl.ptmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97584421 Electronic state : 2-A Cartesian coordinates (Angs): C -0.369401 0.460301 1.121894 C 0.459747 1.223171 0.093124 O -0.922741 -0.718358 0.536764 H 0.253739 0.100173 1.937905 H -1.161319 1.085454 1.523857 C 1.563738 0.350391 -0.559551 O -0.309665 1.637087 -0.957872 H 0.953142 2.069390 0.592046 N -2.178545 -0.560033 -0.052915 O -2.479850 -1.490449 -0.729122 O -2.799344 0.427276 0.201602 C 2.516786 -0.263192 0.460566 H 1.081258 -0.432494 -1.144917 H 2.112474 0.989610 -1.251077 C 3.701646 -0.928237 -0.229472 H 2.872205 0.509457 1.147098 H 1.988099 -1.005458 1.060621 H 4.370392 -1.390545 0.494969 H 3.361864 -1.703490 -0.916620 H 4.275665 -0.200904 -0.803813 Rotational constants (GHz): 2.4785800 0.7115600 0.6429100 Vibrational harmonic frequencies (cm-1): 30.8863 59.1849 70.6984 84.4207 137.0880 183.5953 253.3401 255.1486 284.9822 400.4436 419.5550 464.5469 562.6424 675.0752 697.1299 761.2399 810.9889 829.9595 883.9965 908.6122 932.5680 939.8964 1042.5371 1062.2567 1071.1250 1104.7658 1138.8384 1161.9687 1245.4015 1274.3243 1300.0997 1308.8639 1331.7264 1359.2512 1372.2561 1385.1140 1415.5035 1431.8981 1488.1923 1494.4589 1498.8882 1504.4487 1511.7719 1774.5837 2998.8864 3053.1371 3063.4321 3083.6709 3092.4046 3120.2566 3129.3195 3137.0995 3139.9893 3175.6516 Zero-point correction (Hartree): 0.161563 1-ONO2-2-pentoxyl.ptpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97162425 Electronic state : 2-A Cartesian coordinates (Angs): C -0.186599 0.571587 1.216917 C 0.565002 1.422511 0.185016 O -0.680530 -0.628755 0.628304 H 0.481438 0.232536 2.006441 H -1.008512 1.130351 1.655618 C 1.983186 0.890413 -0.178447 O -0.105539 1.488204 -1.001585 H 0.717507 2.424907 0.607381 N -1.880591 -0.484492 -0.066686 O -2.122543 -1.423246 -0.754277 O -2.522908 0.505030 0.124010 C 2.064300 -0.542728 -0.716497 H 2.382392 1.593498 -0.908089 H 2.584310 0.992599 0.728627 C 2.294201 -1.597144 0.361527 H 1.166773 -0.777384 -1.288311 H 2.896216 -0.584054 -1.420583 H 2.411122 -2.583957 -0.084247 H 3.201743 -1.376881 0.926258 H 1.462766 -1.657866 1.060996 Rotational constants (GHz): 2.0334800 0.9912100 0.8231400 Vibrational harmonic frequencies (cm-1): 55.1744 65.6091 96.1347 109.0519 126.0908 199.6983 236.2558 281.1350 307.1613 379.7378 411.5390 472.9276 592.3786 683.4860 723.8159 741.7618 809.5240 815.2673 868.8271 902.5484 912.0206 938.8064 1028.2752 1035.8570 1089.1659 1100.7915 1116.1294 1143.7826 1236.6535 1249.0331 1298.9192 1318.6580 1358.6205 1364.9126 1374.1456 1390.6952 1414.9062 1434.7092 1475.8583 1486.5172 1497.6922 1503.7137 1512.5154 1772.1111 3002.3576 3062.1507 3063.8636 3075.3632 3112.3756 3115.4593 3121.8176 3133.7263 3151.3928 3168.0561 Zero-point correction (Hartree): 0.161611 1-ONO2-2-pentoxyl.ptpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97548427 Electronic state : 2-A Cartesian coordinates (Angs): C 0.284545 -1.231684 0.819013 C -0.724949 -1.287845 -0.336853 O 0.824536 0.084221 0.937038 H -0.198509 -1.407182 1.778951 H 1.089467 -1.948400 0.684364 C -2.134997 -0.766015 0.059722 O -0.297011 -0.597425 -1.432237 H -0.876670 -2.337119 -0.631003 N 1.891197 0.353681 0.079872 O 2.123046 1.516849 -0.003835 O 2.454793 -0.571729 -0.423187 C -2.175683 0.654537 0.610401 H -2.764549 -0.843748 -0.827469 H -2.519482 -1.469593 0.800637 C -1.762924 1.719114 -0.396519 H -3.201069 0.840103 0.937681 H -1.552983 0.728685 1.504012 H -1.920741 2.717560 0.009141 H -0.708532 1.630229 -0.656913 H -2.344171 1.629718 -1.315314 Rotational constants (GHz): 2.1081800 1.0099000 0.8596700 Vibrational harmonic frequencies (cm-1): 50.9336 62.6631 101.4218 107.7204 139.4339 208.9159 230.2070 300.5314 328.5567 336.2776 426.0364 489.0472 585.9881 680.4285 729.2778 745.9125 799.2296 815.0938 854.7417 908.0332 909.6899 937.9181 1019.6810 1040.0787 1076.5051 1084.1935 1108.3479 1151.9984 1178.7753 1250.6304 1297.8279 1310.3804 1353.5778 1367.5312 1375.2172 1390.7771 1421.3773 1425.6023 1475.3592 1487.3763 1491.7446 1500.5469 1506.5203 1772.5164 2979.9759 3059.4171 3063.0073 3068.5730 3093.2486 3110.9145 3118.3603 3132.4038 3139.1957 3168.4536 Zero-point correction (Hartree): 0.161222 1-ONO2-2-pentoxyl.ptpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97448335 Electronic state : 2-A Cartesian coordinates (Angs): C 0.480208 -0.843883 1.087255 C -0.387582 -1.374634 -0.065275 O 0.928628 0.482496 0.821943 H -0.101217 -0.747611 2.002862 H 1.333157 -1.491738 1.268405 C -1.849727 -0.846950 -0.011451 O 0.093007 -1.007472 -1.286877 H -0.451798 -2.468303 0.011516 N 2.040374 0.559942 -0.013933 O 2.247053 1.665969 -0.396288 O 2.658022 -0.443372 -0.217842 C -1.994357 0.669329 -0.028863 H -2.381232 -1.284229 -0.857433 H -2.291241 -1.260517 0.898835 C -3.463826 1.071886 -0.046125 H -1.505268 1.102396 0.844600 H -1.481029 1.075961 -0.900770 H -3.575016 2.154927 -0.044037 H -3.963668 0.684352 -0.934556 H -3.987276 0.679722 0.827370 Rotational constants (GHz): 2.3408900 0.8040200 0.7072500 Vibrational harmonic frequencies (cm-1): 41.4202 67.0553 86.2992 93.0649 117.6209 190.4579 248.5392 267.5189 300.9254 351.0281 412.9135 491.4664 588.7419 684.9887 724.9455 749.9534 806.1653 817.0919 864.4067 913.1112 922.4998 946.0943 1024.5956 1036.8761 1071.6457 1097.3370 1124.5081 1156.2797 1225.7700 1256.4297 1305.9569 1327.0166 1329.2424 1366.5169 1373.0875 1400.3287 1415.0412 1432.2038 1477.2924 1492.0106 1495.6153 1504.7336 1511.6479 1771.5751 3001.2532 3058.1866 3059.1314 3077.2623 3100.3012 3110.5120 3115.3969 3132.6810 3140.8188 3166.8581 Zero-point correction (Hartree): 0.161395 1-ONO2-2-pentoxyl.pttm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97529907 Electronic state : 2-A Cartesian coordinates (Angs): C 0.716690 1.449043 -0.027673 C -0.622960 0.912823 0.489176 O 1.374047 0.469122 -0.826394 H 0.554860 2.288222 -0.702157 H 1.360093 1.756891 0.791229 C -1.580769 0.615349 -0.696321 O -0.442944 -0.257385 1.166695 H -1.093206 1.681949 1.118541 N 2.178627 -0.426173 -0.119177 O 2.515408 -1.352908 -0.782585 O 2.457250 -0.158203 1.010925 C -2.957927 0.112682 -0.280577 H -1.668722 1.561989 -1.233413 H -1.089860 -0.100403 -1.357325 C -2.986512 -1.357764 0.116848 H -3.336221 0.731024 0.537368 H -3.636862 0.268716 -1.121138 H -4.000338 -1.674214 0.359161 H -2.625379 -1.982777 -0.700653 H -2.355970 -1.545992 0.984790 Rotational constants (GHz): 2.5298100 0.7357400 0.6911700 Vibrational harmonic frequencies (cm-1): 38.4928 56.9993 76.5371 86.3355 129.3240 199.2122 228.2214 298.1452 307.3498 340.5312 434.9230 466.1931 577.3840 675.5757 695.0390 762.4190 813.0977 831.8941 888.3833 899.3263 918.5871 942.8753 1020.0639 1031.1430 1088.8801 1093.5288 1126.9696 1158.2587 1243.1636 1279.1719 1288.3435 1301.1316 1337.7368 1359.8533 1376.3037 1383.2245 1418.3604 1435.5649 1477.9749 1488.2239 1488.9951 1502.7230 1509.4107 1774.9103 2994.4424 3053.5442 3062.7321 3064.2373 3089.1521 3110.7462 3120.3933 3131.9083 3139.8704 3171.9358 Zero-point correction (Hartree): 0.161271 1-ONO2-2-pentoxyl.pttp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97608813 Electronic state : 2-A Cartesian coordinates (Angs): C 0.569038 -0.863677 1.026612 C -0.681995 -0.649786 0.172272 O 1.448947 0.251988 0.905377 H 0.312038 -0.893418 2.084334 H 1.086965 -1.777989 0.752347 C -1.511368 0.553228 0.704225 O -0.370809 -0.340895 -1.117901 H -1.314594 -1.546375 0.228409 N 2.339525 0.185131 -0.167230 O 2.882851 1.222613 -0.369811 O 2.480051 -0.866547 -0.715841 C -2.723763 0.896332 -0.153136 H -1.825566 0.269468 1.711847 H -0.840210 1.407669 0.786285 C -3.650858 -0.288316 -0.395139 H -3.270543 1.695248 0.350301 H -2.387430 1.298935 -1.108603 H -4.558530 0.026960 -0.906984 H -3.169206 -1.042923 -1.017121 H -3.944240 -0.757447 0.546202 Rotational constants (GHz): 3.1723900 0.6533200 0.6475100 Vibrational harmonic frequencies (cm-1): 49.8026 56.2859 83.4172 108.0522 133.8580 205.2014 248.7058 282.3262 306.1329 382.9612 433.9805 482.5758 577.4843 677.2349 698.7731 743.0335 812.8843 857.8028 866.0078 905.7283 919.3875 935.9300 1019.0345 1039.8029 1085.2870 1097.0689 1116.5172 1153.9839 1238.8207 1274.9114 1293.4445 1305.7254 1329.7776 1364.8411 1377.3377 1387.1676 1416.1744 1436.9405 1479.4642 1487.9189 1491.5013 1503.9490 1516.1526 1774.2049 3005.0787 3056.7493 3060.2095 3071.9618 3106.1565 3111.2874 3125.5127 3131.3661 3139.7629 3171.8528 Zero-point correction (Hartree): 0.161608 1-ONO2-2-pentoxyl.pttt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97600491 Electronic state : 2-A Cartesian coordinates (Angs): C -0.711657 -0.967615 -0.976849 C 0.480970 -1.020338 -0.019738 O -1.335849 0.313088 -0.920448 H -0.380285 -1.064318 -2.009507 H -1.435482 -1.745575 -0.752554 C 1.582133 -0.013097 -0.442135 O 0.122387 -0.661025 1.247251 H 0.920823 -2.027565 -0.043543 N -2.312636 0.449976 0.067247 O -2.632606 1.582530 0.233128 O -2.727718 -0.541554 0.588107 C 2.809670 -0.046968 0.456067 H 1.855599 -0.273163 -1.468094 H 1.141491 0.984642 -0.458533 C 3.906954 0.870567 -0.067346 H 2.526444 0.245959 1.466929 H 3.180838 -1.072609 0.521358 H 4.782133 0.849252 0.580068 H 4.222509 0.572283 -1.068165 H 3.556245 1.901664 -0.122987 Rotational constants (GHz): 2.8677500 0.6333600 0.6085900 Vibrational harmonic frequencies (cm-1): 45.7731 59.6103 80.4196 93.5643 123.6926 159.2566 247.5997 274.7086 296.4851 343.9480 436.6576 461.2456 574.8304 678.9623 698.2882 747.2470 813.0922 850.9312 885.8523 902.4736 926.6923 945.6660 1015.4677 1050.6436 1072.9831 1095.9237 1141.2085 1159.8833 1246.6563 1276.7987 1287.1405 1307.7334 1331.8359 1345.3880 1372.4540 1394.0221 1416.5038 1435.9596 1482.1034 1487.0772 1495.8958 1505.2353 1512.2087 1773.8872 3000.2340 3055.2637 3059.6161 3063.5338 3101.4520 3110.6387 3118.8607 3132.8654 3139.1421 3170.9793 Zero-point correction (Hartree): 0.161309 1-ONO2-2-pentoxyl.tmmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97624696 Electronic state : 2-A Cartesian coordinates (Angs): C -0.065562 -1.100949 0.832347 C 0.986059 -0.937012 -0.267247 O -0.969168 0.011461 0.920371 H -0.622932 -2.021046 0.679386 H 0.402275 -1.116685 1.815863 C 2.139021 0.024545 0.118397 O 1.586464 -2.136516 -0.523090 H 0.525231 -0.556696 -1.189076 N -1.963135 0.031675 -0.042430 O -2.665216 0.989405 0.035728 O -2.006594 -0.878997 -0.820602 C 1.681613 1.441320 0.460605 H 2.664908 -0.418669 0.965933 H 2.831736 0.046678 -0.723051 C 0.984692 2.155320 -0.689870 H 1.033739 1.429876 1.337654 H 2.574058 2.001104 0.746044 H 0.791470 3.197055 -0.439475 H 1.599428 2.133324 -1.591135 H 0.023213 1.701166 -0.929783 Rotational constants (GHz): 1.7162400 1.0416100 0.7633200 Vibrational harmonic frequencies (cm-1): 33.9395 68.2096 93.6052 112.0218 149.4831 195.8445 242.5180 290.2474 340.7435 362.2293 406.3951 424.7489 483.2926 662.3569 711.0351 751.0510 811.0006 819.7087 867.8360 906.4339 928.3798 981.2496 1038.8577 1064.9171 1078.8380 1097.9670 1117.5424 1167.6749 1192.1566 1265.8749 1297.4380 1306.0597 1339.0619 1356.0308 1376.3757 1394.3317 1420.6925 1430.1763 1484.8546 1492.4868 1493.0902 1505.7535 1507.5631 1760.3396 3004.8791 3063.5886 3067.3464 3074.9234 3104.3132 3107.2643 3123.1742 3133.7573 3141.6494 3169.4436 Zero-point correction (Hartree): 0.161342 1-ONO2-2-pentoxyl.tmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97563933 Electronic state : 2-A Cartesian coordinates (Angs): C -0.705099 -1.350766 0.629094 C 0.561761 -1.347542 -0.233099 O -1.219128 -0.051977 0.954380 H -1.480120 -1.956606 0.165935 H -0.461571 -1.756189 1.609314 C 1.651128 -0.351846 0.194478 O 1.036273 -2.630459 -0.288090 H 0.295353 -1.122268 -1.281311 N -1.815066 0.613371 -0.098230 O -2.191450 1.704550 0.189524 O -1.881848 0.042005 -1.151397 C 1.420144 1.091552 -0.247676 H 1.766659 -0.398134 1.280850 H 2.582676 -0.716248 -0.241764 C 2.643032 1.956616 0.032087 H 1.193670 1.108628 -1.316908 H 0.560393 1.519073 0.268215 H 2.475670 2.987901 -0.274319 H 2.880538 1.957756 1.096577 H 3.515621 1.581458 -0.503612 Rotational constants (GHz): 1.4626500 1.0783100 0.7151300 Vibrational harmonic frequencies (cm-1): 42.9562 47.4108 77.8470 112.4718 137.7491 188.1174 234.9281 248.8466 311.1499 363.3772 408.2357 428.0088 467.2521 668.9376 718.0476 743.7045 823.0960 834.6017 864.9084 929.9513 937.9561 981.6793 1025.4441 1063.6128 1078.0628 1086.9704 1135.6154 1175.7964 1196.4546 1247.1619 1293.8895 1310.3157 1318.5440 1336.5807 1377.1767 1393.1131 1414.5728 1420.2619 1480.8716 1487.8193 1499.0249 1504.0209 1512.5801 1759.3630 2942.5426 3050.6498 3059.8786 3063.7981 3099.1066 3108.4291 3115.4246 3133.7578 3141.5337 3167.9521 Zero-point correction (Hartree): 0.160774 1-ONO2-2-pentoxyl.tmpp ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.20334579 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.10802689 T1 diagnostic: 0.021256 E(MP2/Aug-CC-pVTZ) (Hartree): -551.06216659 E(MP3/Aug-CC-pVTZ) (Hartree): -551.09002811 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.06859951 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.09465864 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.06203454 E(UHF/Aug-CC-pVTZ) (Hartree): -549.05451583 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97835094 Electronic state : 2-A Cartesian coordinates (Angs): C 0.204041 0.598385 0.927799 C -0.601096 0.918163 -0.335823 O 1.125231 -0.490920 0.766338 H 0.723826 1.481779 1.290098 H -0.465583 0.228128 1.701475 C -1.102252 -0.322438 -1.092733 O -1.603263 1.794034 -0.024485 H 0.032154 1.489277 -1.036647 N 2.243539 -0.197698 0.011160 O 2.974167 -1.125879 -0.126079 O 2.352787 0.921347 -0.409741 C -1.895381 -1.290550 -0.218915 H -1.722034 0.040409 -1.913917 H -0.242597 -0.832432 -1.530448 C -3.117211 -0.654607 0.431310 H -2.209901 -2.126572 -0.845653 H -1.240809 -1.718433 0.543416 H -3.686268 -1.390451 0.998062 H -2.838306 0.148083 1.117977 H -3.775237 -0.218271 -0.320565 Rotational constants (GHz): 2.5133700 0.7865200 0.6912300 Vibrational harmonic frequencies (cm-1): 40.8046 69.9090 81.7752 126.0538 165.3574 207.8796 253.6551 316.4045 340.3016 361.9086 416.2492 451.4200 551.8352 668.5236 722.2563 760.8550 808.2223 822.4310 869.2194 897.7337 934.6294 980.7457 1034.5262 1052.2248 1055.2791 1088.6826 1137.9391 1149.5953 1180.1195 1241.6658 1292.5826 1298.8871 1311.2682 1365.9824 1374.1451 1388.2631 1415.5716 1423.3382 1475.5291 1483.4205 1496.6164 1505.1288 1511.1098 1759.0670 2947.9455 3052.5147 3065.7806 3070.9981 3093.6054 3113.8256 3116.4463 3121.0840 3136.9356 3170.8840 Zero-point correction (Hartree): 0.161247 1-ONO2-2-pentoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97753026 Electronic state : 2-A Cartesian coordinates (Angs): C 0.505970 0.955716 0.882687 C -0.418268 1.212879 -0.314699 O 1.113300 -0.344265 0.879233 H 1.267432 1.727832 0.959457 H -0.085017 0.935806 1.795487 C -1.254893 0.003641 -0.741341 O -1.184219 2.315585 -0.052690 H 0.191265 1.527391 -1.179840 N 2.097375 -0.519842 -0.073028 O 2.562224 -1.614345 -0.072813 O 2.366442 0.417856 -0.773016 C -2.151090 -0.521130 0.375303 H -1.863130 0.318732 -1.590607 H -0.592433 -0.790317 -1.094262 C -3.063598 -1.637912 -0.112898 H -1.535060 -0.890481 1.197994 H -2.748714 0.305459 0.768158 H -3.695628 -2.014585 0.689833 H -3.712264 -1.285290 -0.915407 H -2.478782 -2.473466 -0.499640 Rotational constants (GHz): 1.8555200 0.8509600 0.6665200 Vibrational harmonic frequencies (cm-1): 33.3755 66.9612 98.7021 101.5217 141.8163 180.0305 248.0358 262.2851 329.9227 355.2819 403.1235 452.2019 553.7490 666.4923 722.4676 748.7472 822.5638 827.3345 875.5709 911.1500 935.6916 986.4538 1037.9023 1047.3377 1068.3816 1093.5723 1142.4390 1167.1733 1185.3130 1242.4065 1292.7031 1307.6741 1325.3707 1339.2842 1373.8824 1403.4402 1415.2978 1418.1121 1477.8744 1487.7781 1497.7078 1504.9085 1510.6777 1760.0057 2946.1283 3050.2450 3059.8183 3066.6435 3085.5762 3112.9119 3115.9810 3128.7795 3137.6090 3173.4569 Zero-point correction (Hartree): 0.161066 1-ONO2-2-pentoxyl.tmtm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97614074 Electronic state : 2-A Cartesian coordinates (Angs): C 0.668109 1.064139 0.687597 C -0.595607 0.612452 -0.045488 O 1.600452 -0.009992 0.870614 H 1.145377 1.890932 0.169065 H 0.420662 1.361892 1.705061 C -1.388065 -0.418725 0.806205 O -1.420848 1.683319 -0.229429 H -0.346080 0.137004 -1.003885 N 2.380747 -0.301568 -0.237942 O 3.121373 -1.213934 -0.056186 O 2.232086 0.371800 -1.218135 C -2.398168 -1.244437 0.022079 H -0.635221 -1.069274 1.255007 H -1.876709 0.127327 1.616705 C -3.532939 -0.433585 -0.591386 H -1.873660 -1.801135 -0.757843 H -2.811860 -1.989959 0.704132 H -4.273308 -1.089736 -1.047040 H -4.034015 0.165880 0.170055 H -3.164887 0.249425 -1.354614 Rotational constants (GHz): 2.5833100 0.6585000 0.6100900 Vibrational harmonic frequencies (cm-1): 18.9114 52.9760 65.9615 107.6613 118.7977 205.8102 240.8065 281.0761 336.6078 378.3011 400.3364 440.8135 504.1258 665.1711 705.2209 757.2290 818.7200 821.5153 853.0569 917.1838 927.4754 995.3753 1024.0713 1056.0323 1086.6767 1101.8002 1130.5905 1144.3090 1234.7170 1274.2924 1292.1125 1309.3625 1337.4968 1362.3496 1383.9185 1393.4330 1420.6783 1426.3050 1474.4721 1487.1744 1490.9530 1502.9276 1508.6280 1764.6995 3008.6113 3056.4171 3059.5318 3065.1489 3090.9520 3110.8626 3111.8706 3132.2219 3149.6836 3173.2078 Zero-point correction (Hartree): 0.161246 1-ONO2-2-pentoxyl.tmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97724941 Electronic state : 2-A Cartesian coordinates (Angs): C 0.789667 1.039784 0.767055 C -0.436718 0.921446 -0.135556 O 1.494373 -0.203209 0.904867 H 1.461606 1.815113 0.409056 H 0.480882 1.264297 1.786659 C -1.477390 -0.076050 0.421633 O -1.053318 2.135034 -0.253004 H -0.150050 0.573149 -1.138521 N 2.321734 -0.525279 -0.157967 O 2.871828 -1.570419 -0.018753 O 2.392615 0.253853 -1.066717 C -2.596993 -0.390147 -0.558361 H -0.933316 -0.984268 0.690362 H -1.883485 0.343073 1.345871 C -3.611962 -1.355623 0.040252 H -3.088957 0.536858 -0.853021 H -2.167322 -0.820514 -1.465814 H -4.405379 -1.584518 -0.669405 H -3.136664 -2.294571 0.326957 H -4.073064 -0.930194 0.932333 Rotational constants (GHz): 2.1298700 0.6745600 0.5794000 Vibrational harmonic frequencies (cm-1): 37.4478 60.6377 67.5797 102.6548 112.1052 164.2599 245.0852 252.6359 266.1137 355.4879 404.8523 419.4991 475.3471 664.7933 709.2734 735.7438 819.8893 827.5615 847.2025 924.7187 937.3506 993.2170 1001.3018 1070.4369 1077.7556 1082.3088 1112.8394 1160.1422 1213.3746 1268.9428 1286.0881 1315.5298 1330.3095 1345.5009 1385.0038 1406.4991 1416.5128 1427.0663 1482.1221 1488.1973 1498.3199 1504.8878 1513.7242 1762.4147 2992.4420 3054.1769 3059.8362 3066.2993 3096.0069 3109.4855 3112.4365 3131.5412 3139.5172 3170.9761 Zero-point correction (Hartree): 0.160623 1-ONO2-2-pentoxyl.tpmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97582459 Electronic state : 2-A Cartesian coordinates (Angs): C 0.208266 1.089189 0.100863 C -1.231597 0.956998 -0.398002 O 0.901706 -0.084456 -0.348323 H 0.669974 1.974040 -0.332274 H 0.252336 1.154649 1.188250 C -2.141104 0.124809 0.541806 O -1.821583 2.185924 -0.475568 H -1.245344 0.480239 -1.388395 N 2.238994 -0.124245 -0.000875 O 2.792639 -1.106986 -0.381506 O 2.673782 0.801045 0.623206 C -1.651224 -1.301643 0.780299 H -2.209983 0.665739 1.487099 H -3.135981 0.111120 0.096596 C -1.612330 -2.153989 -0.481178 H -0.667797 -1.288893 1.252817 H -2.331399 -1.752873 1.504835 H -1.373890 -3.188935 -0.240866 H -2.579439 -2.141084 -0.986516 H -0.855860 -1.800689 -1.180615 Rotational constants (GHz): 1.8205800 0.8616100 0.6473300 Vibrational harmonic frequencies (cm-1): 43.3843 58.3229 87.9259 140.0375 159.0369 168.9270 207.1657 256.9104 283.1528 353.3734 392.4109 424.6254 481.8314 649.5049 735.0147 767.2672 812.7638 821.3277 873.4978 913.6650 951.3869 989.1479 1047.4202 1065.4537 1087.3730 1091.9590 1123.2311 1168.3501 1193.0354 1256.1698 1277.3463 1302.1674 1335.9439 1356.1139 1373.3285 1391.1992 1420.0843 1438.2893 1489.7815 1492.6420 1503.1899 1515.0942 1516.4454 1761.8987 2998.0343 3063.5086 3067.3628 3074.0814 3088.4293 3100.5911 3124.9412 3134.2985 3144.5958 3151.7513 Zero-point correction (Hartree): 0.161123 1-ONO2-2-pentoxyl.tpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97557697 Electronic state : 2-A Cartesian coordinates (Angs): C -0.460560 -1.002771 0.277277 C 0.882971 -1.275468 -0.400062 O -1.075723 0.056283 -0.470730 H -1.085837 -1.892127 0.233223 H -0.334223 -0.702062 1.317478 C 2.022971 -0.344381 0.080235 O 1.310430 -2.542183 -0.118105 H 0.785906 -1.143617 -1.487047 N -2.320352 0.433275 -0.004224 O -2.811555 1.313762 -0.637066 O -2.749484 -0.147003 0.952217 C 1.709356 1.138599 -0.088112 H 2.220247 -0.569445 1.130837 H 2.917959 -0.608341 -0.483070 C 2.913575 1.993167 0.287271 H 1.412877 1.336674 -1.119747 H 0.857230 1.413492 0.534846 H 2.689222 3.053572 0.183591 H 3.212399 1.812179 1.320424 H 3.767472 1.765016 -0.351159 Rotational constants (GHz): 1.7291100 0.7724600 0.5802300 Vibrational harmonic frequencies (cm-1): 43.3844 55.5395 85.3435 123.2597 152.4869 165.0412 190.7977 249.6111 279.4773 312.4254 421.9625 435.2286 459.4861 654.7053 743.9019 751.6841 820.5430 842.4106 873.8094 932.0258 953.0413 998.2853 1058.9804 1070.2246 1090.0976 1101.1039 1123.5502 1166.2015 1222.0306 1257.7530 1283.1906 1304.8241 1332.1510 1339.8302 1381.3624 1394.1481 1415.0149 1439.1975 1486.1047 1496.4659 1503.8720 1511.4965 1517.2509 1761.5422 2997.9247 3061.3908 3063.2454 3073.5104 3089.4754 3099.2080 3122.0453 3134.7300 3141.3301 3152.2084 Zero-point correction (Hartree): 0.161148 1-ONO2-2-pentoxyl.tppm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97414681 Electronic state : 2-A Cartesian coordinates (Angs): C 0.061114 -1.012528 -0.348325 C -1.288091 -1.106601 0.358812 O 0.944210 -0.360512 0.572827 H 0.440189 -2.003355 -0.591497 H -0.030050 -0.431789 -1.263838 C -1.860054 0.224327 0.866977 O -2.178232 -1.760788 -0.451942 H -1.187368 -1.771668 1.235264 N 2.181844 -0.037108 0.048464 O 2.896099 0.503488 0.831743 O 2.386755 -0.325186 -1.096337 C -2.058936 1.283117 -0.224539 H -2.817072 -0.022242 1.325917 H -1.207760 0.610009 1.651796 C -0.850271 2.184350 -0.466816 H -2.365216 0.795775 -1.153988 H -2.897454 1.914776 0.070077 H -1.098633 2.979187 -1.168944 H -0.527535 2.649000 0.465543 H 0.004772 1.648048 -0.876560 Rotational constants (GHz): 1.9588200 0.8493700 0.7003000 Vibrational harmonic frequencies (cm-1): 33.2572 52.3638 89.5925 117.7930 145.8655 191.0085 238.8308 251.7115 273.1632 373.5716 393.5611 420.0933 521.9011 652.9158 737.5424 759.8693 819.0497 833.1726 855.1906 899.3018 953.1299 990.4611 1016.8544 1045.6216 1071.2166 1098.1854 1145.5510 1158.9330 1174.7036 1233.8624 1280.2224 1296.1910 1321.3793 1362.6016 1378.9957 1385.7106 1420.6866 1429.2646 1478.8959 1491.3313 1501.5635 1507.2129 1525.6741 1762.3580 2936.5469 3056.1813 3068.6445 3077.7972 3097.9843 3104.4164 3126.7839 3134.6238 3142.0713 3163.0393 Zero-point correction (Hartree): 0.160835 1-ONO2-2-pentoxyl.tppp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97775718 Electronic state : 2-A Cartesian coordinates (Angs): C 0.265885 0.790290 0.312195 C -0.980295 0.999327 -0.545226 O 1.210254 0.109033 -0.524983 H 0.672157 1.746244 0.635548 H 0.038004 0.184175 1.187899 C -1.562879 -0.293058 -1.147141 O -1.914200 1.709307 0.158478 H -0.723758 1.651951 -1.398335 N 2.412390 -0.182907 0.092752 O 3.182553 -0.743138 -0.620957 O 2.537835 0.148781 1.236984 C -1.833935 -1.381365 -0.112985 H -2.489207 -0.013590 -1.650928 H -0.866279 -0.657303 -1.901797 C -2.788508 -0.944000 0.989949 H -2.251534 -2.242106 -0.637817 H -0.890628 -1.725391 0.317501 H -3.002359 -1.765365 1.672605 H -2.374444 -0.122904 1.579653 H -3.731830 -0.594391 0.569486 Rotational constants (GHz): 2.3795100 0.6926000 0.6532800 Vibrational harmonic frequencies (cm-1): 43.5294 54.0408 95.8247 137.0367 152.9467 180.2424 245.4648 270.5000 316.3968 346.2839 402.9739 450.7952 550.1791 652.7673 740.8416 767.7466 813.2446 822.0163 868.1166 902.8649 952.8396 988.9657 1038.7822 1048.8779 1057.4562 1094.3012 1138.4738 1152.2350 1175.3743 1240.5586 1276.5191 1296.2995 1313.9882 1365.9231 1370.6855 1388.2365 1421.9799 1429.7126 1476.4068 1490.8647 1504.1953 1505.8871 1523.9159 1762.8945 2942.0595 3052.4035 3061.7471 3076.8518 3093.1182 3100.6293 3118.8802 3129.2463 3137.3104 3158.0236 Zero-point correction (Hartree): 0.161065 1-ONO2-2-pentoxyl.tppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97661318 Electronic state : 2-A Cartesian coordinates (Angs): C 0.497018 0.969206 0.259148 C -0.808438 1.256748 -0.479801 O 1.175623 -0.032231 -0.510508 H 1.105223 1.868939 0.323135 H 0.299492 0.599303 1.263694 C -1.688334 0.024176 -0.734719 O -1.504174 2.233012 0.182271 H -0.575927 1.697408 -1.464794 N 2.392112 -0.427531 0.015448 O 2.939999 -1.255272 -0.641102 O 2.743646 0.089279 1.037259 C -2.090289 -0.703152 0.543727 H -2.579573 0.372321 -1.258857 H -1.154257 -0.654176 -1.401593 C -3.072111 -1.831492 0.257451 H -1.203292 -1.113623 1.031208 H -2.534410 0.011613 1.240866 H -3.347184 -2.359504 1.169131 H -3.984898 -1.444696 -0.196603 H -2.637779 -2.556080 -0.432522 Rotational constants (GHz): 1.9415700 0.7082600 0.5843500 Vibrational harmonic frequencies (cm-1): 35.5673 51.3335 80.6945 109.9927 152.3028 162.2218 216.8668 232.5463 268.7511 283.1735 396.2915 420.6520 487.3132 652.4662 735.8582 750.8698 819.8522 837.6709 851.3245 911.5649 953.7786 982.8608 994.8386 1047.8742 1066.3556 1094.8273 1141.2287 1163.9078 1180.7220 1246.5831 1281.6752 1313.2258 1323.5194 1340.0186 1376.0325 1400.5361 1415.6608 1430.6394 1478.7926 1494.2541 1504.7120 1510.0683 1521.3519 1763.3045 2947.1915 3050.7786 3060.7583 3075.1594 3084.7540 3104.4694 3121.4793 3130.2962 3138.6684 3161.4765 Zero-point correction (Hartree): 0.160290 1-ONO2-2-pentoxyl.tptm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97595234 Electronic state : 2-A Cartesian coordinates (Angs): C 0.625596 0.816414 0.027942 C -0.786269 0.504979 -0.465210 O 1.414275 -0.335884 -0.296268 H 1.025509 1.691588 -0.480249 H 0.630162 0.988043 1.103709 C -1.431603 -0.636847 0.368349 O -1.575452 1.606569 -0.323106 H -0.763291 0.169368 -1.510926 N 2.748839 -0.228674 0.048348 O 3.384253 -1.195264 -0.231207 O 3.101471 0.789029 0.572517 C -2.805282 -1.079561 -0.120392 H -0.717640 -1.459395 0.314447 H -1.480508 -0.305067 1.408138 C -3.944349 -0.162944 0.309402 H -2.787039 -1.173158 -1.208739 H -2.988787 -2.082995 0.268194 H -4.903715 -0.550798 -0.030896 H -3.982594 -0.084673 1.396783 H -3.818894 0.839954 -0.094925 Rotational constants (GHz): 3.5180800 0.5430300 0.4925300 Vibrational harmonic frequencies (cm-1): 29.0048 54.8168 65.3929 103.2706 146.6435 173.8850 213.8264 241.4526 287.1375 364.6601 382.5915 425.1733 514.5341 653.8074 744.9848 759.9491 820.2584 830.1150 854.7892 923.8158 952.9670 1000.6796 1032.6493 1081.6543 1090.6044 1103.6059 1131.6407 1133.2955 1231.1679 1251.2805 1287.4294 1303.4369 1334.5700 1360.3603 1384.1032 1391.2638 1418.3299 1434.1929 1477.7318 1489.2846 1503.5161 1511.0342 1516.6946 1763.4200 3003.7791 3058.2267 3063.8486 3064.8795 3093.0683 3093.4634 3120.3738 3131.1834 3147.3727 3154.2061 Zero-point correction (Hartree): 0.161079 1-ONO2-2-pentoxyl.tptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97690294 Electronic state : 2-A Cartesian coordinates (Angs): C 0.629764 0.907033 -0.054188 C -0.857553 0.657863 -0.286308 O 1.263069 -0.373876 -0.175446 H 1.026960 1.588291 -0.804119 H 0.804075 1.320312 0.938769 C -1.484145 -0.206952 0.836986 O -1.538861 1.837440 -0.324744 H -1.007413 0.118289 -1.232431 N 2.636174 -0.348252 -0.019595 O 3.140466 -1.421107 -0.125671 O 3.145386 0.713899 0.198325 C -2.974752 -0.467813 0.658215 H -0.925279 -1.144487 0.841391 H -1.294512 0.297775 1.785925 C -3.324408 -1.109497 -0.679171 H -3.294720 -1.120837 1.471688 H -3.523160 0.467232 0.770650 H -4.370653 -1.409527 -0.703467 H -3.165815 -0.415732 -1.504780 H -2.716612 -1.998197 -0.859377 Rotational constants (GHz): 2.7956600 0.5905300 0.5244900 Vibrational harmonic frequencies (cm-1): 40.4893 53.1487 68.2829 112.9072 148.3885 174.2045 224.5609 259.0038 281.7465 332.1298 381.8940 415.0696 525.5109 655.1335 740.7505 758.1380 818.5303 824.6107 859.9368 918.0147 951.9910 1002.4405 1018.5307 1075.6768 1087.6000 1090.5704 1119.3649 1155.5783 1201.1516 1248.6424 1279.1343 1305.9417 1333.2672 1360.6462 1381.1465 1402.9820 1417.1942 1437.2108 1481.2508 1492.4640 1503.7472 1516.8640 1517.3846 1762.3375 2995.4963 3059.4329 3066.1178 3074.1483 3092.6940 3105.1036 3119.0510 3132.5973 3140.6859 3153.4955 Zero-point correction (Hartree): 0.161008 1-ONO2-2-pentoxyl.tptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97714429 Electronic state : 2-A Cartesian coordinates (Angs): C 0.738761 0.929174 0.138409 C -0.700228 0.935030 -0.368422 O 1.317254 -0.291026 -0.343953 H 1.288742 1.781268 -0.256017 H 0.765858 0.953352 1.227505 C -1.563268 -0.163751 0.294039 O -1.292557 2.135288 -0.098559 H -0.724222 0.755768 -1.453566 N 2.642056 -0.472273 0.006524 O 3.100816 -1.490541 -0.404748 O 3.159875 0.385752 0.662685 C -2.937753 -0.315678 -0.338820 H -0.998261 -1.094712 0.215993 H -1.653772 0.076678 1.356275 C -3.752576 -1.403618 0.349022 H -3.466153 0.636345 -0.290336 H -2.818779 -0.556533 -1.397661 H -4.731895 -1.515059 -0.113604 H -3.243679 -2.366778 0.294277 H -3.904949 -1.167141 1.402690 Rotational constants (GHz): 2.4812500 0.5739000 0.4906600 Vibrational harmonic frequencies (cm-1): 50.6482 52.8016 64.4936 91.2009 147.7465 170.4283 188.5408 231.5534 250.0032 271.3444 370.8025 400.5232 497.1708 656.7057 735.0449 752.0842 820.9157 825.2689 854.0794 935.5483 952.5129 999.9632 1005.0277 1069.6834 1085.1701 1088.5824 1124.2419 1157.4076 1214.9715 1246.3922 1282.7924 1303.3237 1330.5129 1343.6652 1381.3003 1405.5497 1415.1867 1436.0242 1483.3098 1498.1497 1504.5834 1513.8955 1516.8173 1762.4736 2985.9471 3056.5059 3060.7560 3067.8180 3092.9806 3099.3762 3115.2536 3132.8600 3140.1665 3154.1750 Zero-point correction (Hartree): 0.160370 1-ONO2-2-pentoxyl.ttpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97303989 Electronic state : 2-A Cartesian coordinates (Angs): C -0.234527 -0.987403 0.777145 C 0.885566 -1.155094 -0.257101 O -1.507369 -0.942649 0.114183 H -0.276542 -1.873046 1.407326 H -0.099609 -0.103456 1.390749 C 1.134375 0.062548 -1.169371 O 2.023998 -1.617159 0.338724 H 0.579584 -1.999172 -0.904164 N -2.118538 0.297371 0.010531 O -3.142417 0.252288 -0.592407 O -1.581426 1.241769 0.516131 C 2.194716 1.025020 -0.634329 H 1.445279 -0.295241 -2.150431 H 0.185256 0.584321 -1.309079 C 1.947836 1.518954 0.786110 H 3.166011 0.531800 -0.679560 H 2.243212 1.876783 -1.314164 H 2.689663 2.265156 1.066794 H 0.960150 1.971196 0.884673 H 2.026691 0.701927 1.506368 Rotational constants (GHz): 2.1240800 0.8605300 0.7293900 Vibrational harmonic frequencies (cm-1): 49.5854 65.7489 76.7042 97.1302 147.0995 220.4772 251.4084 310.5056 325.6729 373.3442 385.8232 439.0767 559.7043 676.5828 694.9792 756.7114 798.7092 813.9219 872.6036 897.5733 922.0134 987.4360 1038.6675 1047.7886 1058.7786 1077.3160 1139.8233 1151.0927 1187.9902 1236.9492 1295.8932 1308.1662 1316.5147 1365.0774 1375.7268 1388.3139 1414.5514 1416.9957 1480.7420 1491.0499 1495.9491 1509.5233 1517.5336 1762.8103 2915.6352 3054.2414 3071.9803 3076.9973 3103.5463 3119.5013 3122.1822 3128.0551 3137.6270 3199.0314 Zero-point correction (Hartree): 0.161132 1-ONO2-2-pentoxyl.ttpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97592847 Electronic state : 2-A Cartesian coordinates (Angs): C -0.286738 1.040730 -0.710328 C 0.767412 1.077312 0.398385 O -1.605575 0.937858 -0.149121 H -0.293462 1.997715 -1.226530 H -0.112932 0.242022 -1.426087 C 1.043539 -0.271498 1.089565 O 1.920364 1.665410 -0.042003 H 0.393765 1.754569 1.187640 N -2.160086 -0.328657 -0.084004 O -3.211443 -0.341735 0.472003 O -1.556173 -1.238442 -0.577804 C 1.617457 -1.348498 0.172971 H 1.739179 -0.069587 1.905579 H 0.109153 -0.616921 1.536976 C 2.932351 -0.957873 -0.488374 H 1.766871 -2.243718 0.779417 H 0.882669 -1.621825 -0.584501 H 3.343212 -1.792873 -1.054799 H 2.800014 -0.123513 -1.180519 H 3.670616 -0.651037 0.252940 Rotational constants (GHz): 2.3531700 0.8237700 0.6927800 Vibrational harmonic frequencies (cm-1): 41.4866 63.0440 75.4349 101.2714 167.4276 210.0050 254.4550 286.2323 333.3119 383.1858 418.6551 446.7665 535.1033 674.6959 694.0381 754.0434 804.3602 815.0359 859.7034 897.6757 927.7945 984.0401 1030.0648 1050.7498 1055.1738 1077.9928 1137.3881 1142.9172 1180.7043 1251.1821 1295.0581 1303.5045 1321.9684 1367.0647 1375.6627 1389.1876 1417.3913 1422.8203 1477.7603 1485.0658 1493.7868 1504.6856 1513.3116 1761.4965 2932.7608 3051.6189 3066.8045 3074.3201 3101.5876 3113.5452 3120.7736 3124.3622 3136.4026 3179.9181 Zero-point correction (Hartree): 0.161032 1-ONO2-2-pentoxyl.ttpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97617677 Electronic state : 2-A Cartesian coordinates (Angs): C -0.552721 1.340266 -0.560091 C 0.656226 1.392159 0.376696 O -1.702907 0.812828 0.118734 H -0.844434 2.353027 -0.827876 H -0.349592 0.771405 -1.462376 C 1.231218 0.025783 0.781015 O 1.635404 2.190268 -0.149487 H 0.341711 1.898825 1.306080 N -1.952120 -0.539167 -0.047947 O -2.870737 -0.920899 0.603883 O -1.252784 -1.156056 -0.801147 C 1.925535 -0.698526 -0.366877 H 1.941828 0.194431 1.591444 H 0.422980 -0.587343 1.187163 C 2.416433 -2.074218 0.062559 H 1.239664 -0.808276 -1.207674 H 2.762888 -0.088670 -0.712132 H 2.934264 -2.581993 -0.749619 H 3.105174 -1.997832 0.904959 H 1.578402 -2.701318 0.369986 Rotational constants (GHz): 1.6919400 0.9715700 0.6899400 Vibrational harmonic frequencies (cm-1): 44.5805 68.0525 82.9388 128.8946 145.7981 184.1176 235.5803 262.2522 271.8943 373.9549 400.0150 446.2486 466.6360 674.8938 690.9521 742.4596 815.3617 829.5908 848.1915 904.0612 925.6095 979.2318 994.1443 1046.1562 1064.7214 1076.4912 1133.7736 1164.2114 1186.5779 1258.9689 1296.6418 1321.5189 1325.7367 1339.7283 1378.7112 1400.4872 1414.1142 1419.8792 1485.4838 1492.9018 1495.9057 1504.5505 1509.8255 1761.1571 2943.7307 3057.9560 3062.3267 3072.9139 3099.2138 3114.7661 3121.6168 3131.5526 3138.6181 3182.7809 Zero-point correction (Hartree): 0.160653 1-ONO2-2-pentoxyl.tttm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97476420 Electronic state : 2-A Cartesian coordinates (Angs): C 0.675280 1.347767 0.184683 C -0.682778 0.906250 -0.364742 O 1.750245 0.706672 -0.515000 H 0.826792 2.406929 -0.011762 H 0.741637 1.162297 1.252683 C -0.981469 -0.585805 -0.050817 O -1.669841 1.651863 0.206212 H -0.702801 1.007893 -1.459198 N 2.308359 -0.406308 0.098302 O 3.143259 -0.925398 -0.571237 O 1.915765 -0.711013 1.187712 C -2.326138 -1.074973 -0.577090 H -0.167119 -1.143726 -0.516093 H -0.906681 -0.731363 1.028284 C -3.502070 -0.735157 0.330443 H -2.492539 -0.667516 -1.577111 H -2.267062 -2.158459 -0.693881 H -4.432970 -1.128409 -0.076275 H -3.359258 -1.170806 1.320120 H -3.610881 0.341819 0.448753 Rotational constants (GHz): 2.5337100 0.6951400 0.6117600 Vibrational harmonic frequencies (cm-1): 48.0775 53.1496 81.7790 95.9052 125.2082 176.0916 221.5168 277.2699 337.5389 377.9304 406.4172 425.4917 501.1288 675.2300 688.1231 747.2752 812.5664 829.8763 849.4018 922.5012 924.0377 999.5401 1019.7813 1067.9268 1090.8744 1092.5770 1119.4559 1131.8600 1232.9634 1276.0316 1291.2035 1309.2097 1343.5530 1363.5394 1383.3138 1386.1628 1416.5890 1426.9910 1469.9198 1488.0073 1488.9987 1502.9152 1510.0537 1764.2891 2995.4619 3058.1557 3064.8357 3067.9366 3094.4827 3116.5457 3119.9602 3132.1895 3145.1142 3181.9734 Zero-point correction (Hartree): 0.161132 1-ONO2-2-pentoxyl.tttp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97579735 Electronic state : 2-A Cartesian coordinates (Angs): C 0.656719 1.387180 -0.184129 C -0.780844 0.872666 -0.238870 O 1.561077 0.469234 -0.815421 H 0.746659 2.295279 -0.776292 H 0.963518 1.588496 0.838307 C -1.006334 -0.392431 0.626219 O -1.646291 1.835609 0.188425 H -1.038429 0.598871 -1.273353 N 2.228796 -0.411484 0.022634 O 2.897392 -1.193166 -0.575015 O 2.076463 -0.295977 1.204819 C -2.446703 -0.890790 0.617544 H -0.341164 -1.162281 0.227676 H -0.677933 -0.169417 1.641668 C -2.989689 -1.163421 -0.780026 H -2.481545 -1.806792 1.209178 H -3.083382 -0.164639 1.122476 H -3.961272 -1.652070 -0.730018 H -3.118946 -0.238380 -1.341853 H -2.317103 -1.813508 -1.343108 Rotational constants (GHz): 2.1790700 0.7451900 0.6562200 Vibrational harmonic frequencies (cm-1): 49.3292 50.4150 85.3188 93.5239 133.6483 189.9985 240.1917 267.3240 300.1028 376.2149 385.7891 424.7801 515.8129 675.2153 688.1895 744.8990 808.4144 815.3944 851.4009 916.0523 924.1152 999.4772 1004.1322 1062.7253 1076.6609 1088.2071 1108.1115 1154.6090 1198.6402 1272.0812 1283.5591 1310.3831 1342.3092 1365.4199 1379.4619 1398.2363 1415.6206 1429.5921 1474.2813 1489.1922 1493.4422 1504.0112 1517.3240 1763.6101 2982.8513 3057.8084 3063.8958 3074.7406 3107.6625 3116.3724 3120.6891 3132.0768 3140.4175 3177.8942 Zero-point correction (Hartree): 0.160933 1-ONO2-2-pentoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97590229 Electronic state : 2-A Cartesian coordinates (Angs): C 0.892298 1.427746 0.098007 C -0.581200 1.209039 -0.248808 O 1.740772 0.521955 -0.619966 H 1.205960 2.413791 -0.236401 H 1.058152 1.336922 1.167802 C -1.130718 -0.173706 0.125566 O -1.333949 2.217266 0.288133 H -0.707783 1.325446 -1.341645 N 2.114261 -0.632300 0.053593 O 2.747742 -1.374055 -0.627220 O 1.780491 -0.754450 1.197000 C -2.561907 -0.387336 -0.344926 H -0.480390 -0.931730 -0.317340 H -1.059582 -0.289890 1.209638 C -3.089983 -1.758604 0.056230 H -3.196438 0.395918 0.069510 H -2.601309 -0.279079 -1.431927 H -4.112400 -1.905014 -0.288579 H -2.475354 -2.554163 -0.366755 H -3.082068 -1.874667 1.140556 Rotational constants (GHz): 1.8073400 0.7955000 0.6165900 Vibrational harmonic frequencies (cm-1): 45.0908 66.0802 76.9044 87.6864 114.4758 152.5063 248.8429 253.6798 283.1888 367.6504 408.2331 423.6628 487.8146 676.6135 689.1342 740.3032 814.4609 832.3280 843.9712 921.6884 935.8945 987.6318 998.1748 1065.9245 1076.5155 1091.5704 1128.8152 1166.1313 1199.7976 1255.4438 1280.5546 1316.4423 1319.2505 1337.8775 1371.6995 1399.0907 1417.1316 1419.3894 1477.7173 1489.1262 1498.0629 1505.1074 1513.4495 1764.5174 2926.8000 3053.4091 3060.4443 3063.7349 3097.1957 3112.8163 3119.9287 3132.1588 3139.5690 3179.8679 Zero-point correction (Hartree): 0.160464 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-2-pentoxyl_ts1.tmtt 3.656e+43 0.65 0.65 1.213e+43 9.62 1-ONO2-2-pentoxyl_ts1.mmpt 1.121e+43 0.00 0.00 1.121e+43 8.89 1-ONO2-2-pentoxyl_ts1.tmpt 1.924e+43 0.34 0.34 1.088e+43 8.64 1-ONO2-2-pentoxyl_ts1.mmtt 1.730e+43 0.30 0.30 1.038e+43 8.23 1-ONO2-2-pentoxyl_ts1.tmtm 2.933e+43 0.74 0.74 8.420e+42 6.68 1-ONO2-2-pentoxyl_ts1.mmtm 1.404e+43 0.50 0.50 6.038e+42 4.79 1-ONO2-2-pentoxyl_ts1.ttpt 6.949e+42 0.15 0.15 5.393e+42 4.28 1-ONO2-2-pentoxyl_ts1.tmtp 4.618e+43 1.28 1.28 5.279e+42 4.19 1-ONO2-2-pentoxyl_ts1.mmtp 1.849e+43 0.89 0.89 4.122e+42 3.27 1-ONO2-2-pentoxyl_ts1.tttt 1.527e+43 0.80 0.80 3.962e+42 3.14 1-ONO2-2-pentoxyl_ts1.pttt 1.589e+43 0.82 0.82 3.950e+42 3.13 1-ONO2-2-pentoxyl_ts1.mmpp 8.217e+42 0.53 0.53 3.354e+42 2.66 1-ONO2-2-pentoxyl_ts1.mmmt 1.063e+43 0.70 0.70 3.265e+42 2.59 1-ONO2-2-pentoxyl_ts1.tttm 1.527e+43 0.99 0.99 2.885e+42 2.29 1-ONO2-2-pentoxyl_ts1.mttt 1.913e+43 1.21 1.21 2.481e+42 1.97 1-ONO2-2-pentoxyl_ts1.mtpt 1.418e+43 1.06 1.06 2.373e+42 1.88 1-ONO2-2-pentoxyl_ts1.pttm 1.572e+43 1.12 1.12 2.354e+42 1.87 1-ONO2-2-pentoxyl_ts1.mttp 4.656e+43 1.83 1.83 2.120e+42 1.68 1-ONO2-2-pentoxyl_ts1.tmpp 1.488e+43 1.17 1.17 2.067e+42 1.64 1-ONO2-2-pentoxyl_ts1.tttp 1.895e+43 1.33 1.33 2.013e+42 1.6 1-ONO2-2-pentoxyl_ts1.ptmt 1.664e+43 1.28 1.28 1.912e+42 1.52 1-ONO2-2-pentoxyl_ts1.tmpm 1.153e+43 1.09 1.09 1.818e+42 1.44 1-ONO2-2-pentoxyl_ts1.mmpm 2.896e+42 0.28 0.28 1.815e+42 1.44 1-ONO2-2-pentoxyl_ts1.mttm 1.526e+43 1.31 1.31 1.679e+42 1.33 1-ONO2-2-pentoxyl_ts1.ptpt 1.328e+43 1.24 1.24 1.629e+42 1.29 1-ONO2-2-pentoxyl_ts1.tmmt 2.135e+43 1.56 1.56 1.543e+42 1.22 1-ONO2-2-pentoxyl_ts1.mpmp 2.436e+43 1.72 1.72 1.338e+42 1.06 1-ONO2-2-pentoxyl_ts1.pttp 1.262e+43 1.35 1.35 1.297e+42 1.03 1-ONO2-2-pentoxyl_ts1.pmtt 1.977e+43 1.67 1.67 1.181e+42 0.937 1-ONO2-2-pentoxyl_ts1.tpmt 2.177e+43 1.90 1.90 8.801e+41 0.698 1-ONO2-2-pentoxyl_ts1.ttpp 5.995e+42 1.14 1.14 8.740e+41 0.694 1-ONO2-2-pentoxyl_ts1.mtmt 1.140e+43 1.64 1.64 7.151e+41 0.567 1-ONO2-2-pentoxyl_ts1.pmtm 1.695e+43 1.98 1.98 5.980e+41 0.475 1-ONO2-2-pentoxyl_ts1.mtpp 8.595e+42 1.69 1.69 4.916e+41 0.39 1-ONO2-2-pentoxyl_ts1.mmmm 6.197e+42 1.61 1.61 4.082e+41 0.324 1-ONO2-2-pentoxyl_ts1.ttpm 5.093e+42 1.51 1.51 3.989e+41 0.317 1-ONO2-2-pentoxyl_ts1.ptmm 1.050e+43 1.99 1.99 3.661e+41 0.291 1-ONO2-2-pentoxyl_ts1.pmtp 1.501e+43 2.25 2.25 3.340e+41 0.265 1-ONO2-2-pentoxyl_ts1.mtmm 1.966e+43 2.48 2.48 3.005e+41 0.238 1-ONO2-2-pentoxyl_ts1.ttmt 6.901e+42 1.89 1.89 2.832e+41 0.225 1-ONO2-2-pentoxyl_ts1.mtpm 4.473e+42 1.68 1.68 2.640e+41 0.21 1-ONO2-2-pentoxyl_ts1.pmmt 8.145e+42 2.06 2.06 2.506e+41 0.199 1-ONO2-2-pentoxyl_ts1.tpmm 1.295e+43 2.44 2.44 2.109e+41 0.167 1-ONO2-2-pentoxyl_ts1.tmmp 7.647e+42 2.22 2.22 1.793e+41 0.142 1-ONO2-2-pentoxyl_ts1.tmmm 1.763e+43 2.77 2.77 1.643e+41 0.13 1-ONO2-2-pentoxyl_ts1.ttmm 7.205e+42 2.48 2.48 1.094e+41 0.0868 1-ONO2-2-pentoxyl_ts1.mmmp 6.636e+42 2.51 2.51 9.567e+40 0.0759 1-ONO2-2-pentoxyl_ts1.ptmp 5.841e+42 2.64 2.64 6.803e+40 0.054 1-ONO2-2-pentoxyl_ts1.ptpp 3.993e+42 2.53 2.53 5.543e+40 0.044 1-ONO2-2-pentoxyl_ts1.pmmm 7.025e+42 2.92 2.92 5.037e+40 0.04 1-ONO2-2-pentoxyl_ts1.mtmp 1.095e+43 3.42 3.42 3.425e+40 0.0272 1-ONO2-2-pentoxyl_ts1.pmmp 7.032e+42 4.15 4.15 6.332e+39 0.00502 Total 1.260e+44 100 1-ONO2-2-pentoxyl_ts1.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95096080 Electronic state : 2-A Cartesian coordinates (Angs): C 0.161275 -0.883459 0.412484 C -0.714538 0.705953 -0.591919 O 1.329532 -1.084769 -0.248995 H 0.229089 -0.464594 1.407300 H -0.510390 -1.708946 0.219663 C -1.897210 1.045297 0.293101 O 0.266493 1.456790 -0.666142 H -0.916851 0.020445 -1.434629 N 2.384193 -0.185184 0.109269 O 3.258555 -0.200761 -0.685625 O 2.267097 0.393293 1.139728 C -2.823061 -0.106639 0.679667 H -1.509680 1.559279 1.173513 H -2.472255 1.787045 -0.272290 C -3.381300 -0.878197 -0.512714 H -2.311636 -0.791767 1.359525 H -3.652182 0.308586 1.253642 H -4.130819 -1.600541 -0.193039 H -3.852174 -0.199432 -1.225404 H -2.606849 -1.427948 -1.048603 Rotational constants (GHz): 2.9288900 0.6546000 0.6191100 Vibrational harmonic frequencies (cm-1): i447.4647 42.5839 63.7749 72.4405 111.9545 145.9300 175.4267 253.1393 274.6512 318.4434 324.5257 412.8609 427.0364 520.3653 608.8823 609.6925 692.0670 737.5094 789.9786 833.2278 867.0565 897.4668 946.7127 978.6357 1000.3447 1088.5104 1116.2832 1142.8246 1182.0873 1229.2743 1250.0143 1288.3333 1345.0797 1375.9473 1379.9538 1393.8273 1420.5312 1464.2950 1466.5239 1501.4661 1508.2101 1517.5355 1595.1488 1818.3589 2947.7869 3039.4827 3059.6494 3065.7353 3095.3204 3109.3130 3126.0612 3136.3346 3145.9751 3275.5020 Zero-point correction (Hartree): 0.157627 1-ONO2-2-pentoxyl_ts1.mmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94935506 Electronic state : 2-A Cartesian coordinates (Angs): C 0.097486 -0.842852 -0.299399 C -0.606267 1.107694 -0.343677 O 1.349238 -0.737497 -0.815500 H 0.023601 -1.052154 0.758772 H -0.544231 -1.359712 -1.000024 C -1.976239 1.008170 0.301385 O 0.343111 1.661902 0.218907 H -0.608597 1.035103 -1.449798 N 2.347812 -0.304001 0.115123 O 3.326987 0.061429 -0.436678 O 2.088238 -0.412306 1.268609 C -2.960047 0.061756 -0.395354 H -1.843323 0.755445 1.354911 H -2.355699 2.033309 0.281568 C -3.175667 -1.254276 0.346412 H -3.924697 0.555447 -0.507679 H -2.612622 -0.134601 -1.414732 H -3.867365 -1.902203 -0.190495 H -2.246005 -1.806319 0.486258 H -3.591936 -1.067481 1.336457 Rotational constants (GHz): 2.7224100 0.6720000 0.6139100 Vibrational harmonic frequencies (cm-1): i450.6408 50.9423 62.4930 79.9903 119.7484 127.0262 142.1956 217.5372 267.4869 327.1478 355.2547 375.5954 430.0883 523.3418 609.1934 612.1773 690.2348 742.3058 790.2539 807.3400 866.4771 919.8577 948.6699 994.6308 1007.5811 1096.0224 1109.2021 1152.0452 1180.8634 1230.5782 1233.9132 1285.5871 1339.4009 1378.2744 1381.3719 1384.3076 1418.1612 1465.6996 1469.4827 1500.0690 1506.5692 1513.7922 1599.2890 1818.4489 2911.0570 3043.6407 3058.3559 3066.5767 3099.5366 3105.8326 3133.6152 3138.2016 3148.0129 3279.4594 Zero-point correction (Hartree): 0.157455 1-ONO2-2-pentoxyl_ts1.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95208546 Electronic state : 2-A Cartesian coordinates (Angs): C 0.314709 -1.011161 -0.203110 C -0.564442 0.827143 -0.568191 O 1.583162 -0.876860 -0.667338 H 0.191127 -1.067450 0.870081 H -0.234709 -1.685952 -0.844566 C -1.876655 0.713717 0.180792 O 0.348076 1.564886 -0.178767 H -0.613934 0.558644 -1.642132 N 2.475588 -0.191685 0.217539 O 3.458195 0.157185 -0.338657 O 2.145374 -0.113295 1.355710 C -2.743454 -0.479586 -0.202029 H -1.667327 0.735985 1.251840 H -2.418569 1.638342 -0.046711 C -4.165153 -0.347949 0.329818 H -2.766098 -0.575509 -1.291519 H -2.303963 -1.402172 0.183465 H -4.769815 -1.216183 0.072430 H -4.163296 -0.248841 1.415796 H -4.651021 0.536618 -0.082711 Rotational constants (GHz): 3.3546300 0.5776000 0.5526800 Vibrational harmonic frequencies (cm-1): i444.9252 35.4674 63.6884 77.5199 108.0964 121.7274 152.6166 230.2564 259.7796 279.6729 331.4833 415.9177 431.2446 505.7166 608.9435 612.8614 692.0953 730.9365 790.4155 833.6615 866.9667 922.5340 950.4959 991.3616 1021.7680 1079.1889 1124.9925 1158.9661 1181.9776 1228.1603 1256.8511 1283.8136 1330.9184 1371.9964 1381.3402 1394.8232 1417.3249 1465.4422 1466.8970 1496.4589 1505.1613 1511.3714 1596.5272 1818.0268 2914.3773 3038.3609 3047.3861 3062.5903 3079.7360 3104.2144 3130.6902 3139.4150 3147.1092 3277.1361 Zero-point correction (Hartree): 0.157299 1-ONO2-2-pentoxyl_ts1.mmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95343215 Electronic state : 2-A Cartesian coordinates (Angs): C 0.386132 -0.599541 1.203671 C -0.776870 -1.192281 -0.380891 O 1.661869 -0.724344 0.750242 H 0.023082 0.404671 1.369434 H 0.189242 -1.367007 1.939952 C -2.196371 -0.964799 0.111480 O -0.274463 -0.516182 -1.289072 H -0.386137 -2.212265 -0.205964 N 2.120038 0.366891 -0.050596 O 3.099932 0.088362 -0.649812 O 1.507577 1.382683 0.025192 C -2.798737 0.367847 -0.315133 H -2.785919 -1.789427 -0.301901 H -2.237502 -1.087868 1.198094 C -2.132996 1.580365 0.325243 H -2.724618 0.449013 -1.399692 H -3.860693 0.357861 -0.066013 H -2.659978 2.495670 0.059342 H -2.141324 1.503604 1.415417 H -1.102701 1.683813 -0.013115 Rotational constants (GHz): 2.4331200 0.7949900 0.7293900 Vibrational harmonic frequencies (cm-1): i456.7622 56.5119 64.9223 90.9731 133.6683 140.3689 198.9187 250.7290 284.5516 310.4146 336.5211 377.6489 434.0713 608.5188 614.0411 657.3394 698.6698 781.5698 792.4537 804.7031 866.2504 869.0099 940.8389 987.8259 1011.1202 1069.2720 1115.7173 1135.8796 1174.5863 1224.7530 1245.3829 1299.8035 1362.7951 1375.2476 1381.2829 1389.9664 1412.1109 1463.3471 1467.0302 1487.1498 1504.7748 1525.0661 1594.7644 1814.5616 2928.0543 3041.1476 3050.9309 3069.0167 3078.1194 3111.1238 3126.4465 3146.4938 3152.6731 3282.5017 Zero-point correction (Hartree): 0.157972 1-ONO2-2-pentoxyl_ts1.mmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95264310 Electronic state : 2-A Cartesian coordinates (Angs): C 0.680509 1.277322 -0.652233 C -0.726537 0.891573 0.791275 O 1.874646 0.922780 -0.112519 H 0.304477 0.653708 -1.451762 H 0.631139 2.353581 -0.746200 C -1.996843 1.027632 -0.030640 O -0.310549 -0.202953 1.195598 H -0.418280 1.806565 1.330664 N 2.143734 -0.481924 -0.136434 O 3.033911 -0.768408 0.586135 O 1.494788 -1.139433 -0.883974 C -2.394756 -0.258314 -0.749746 H -2.786431 1.329735 0.666378 H -1.880832 1.863726 -0.725043 C -3.098686 -1.252396 0.167512 H -3.044653 -0.010599 -1.589798 H -1.499374 -0.727532 -1.165438 H -3.358359 -2.163600 -0.369851 H -2.457545 -1.520123 1.004782 H -4.020782 -0.822780 0.562376 Rotational constants (GHz): 2.4820300 0.7476400 0.6866900 Vibrational harmonic frequencies (cm-1): i450.2135 33.0597 62.7754 76.9881 110.0434 127.8475 199.8113 209.5458 272.2275 298.7833 335.1423 388.0004 432.7485 597.3005 609.6052 649.9970 702.8441 783.9825 791.0692 841.0991 851.4565 867.2481 943.0012 976.5050 1013.0422 1069.6649 1111.8835 1139.5549 1178.2714 1228.8429 1237.8388 1300.7020 1365.1302 1371.3520 1378.9424 1386.6837 1411.0129 1465.2950 1471.2055 1484.2543 1501.9060 1513.8745 1594.8734 1815.0359 2933.4472 3038.5476 3055.7349 3063.0587 3079.1187 3098.0082 3129.2027 3147.3969 3153.0048 3274.9826 Zero-point correction (Hartree): 0.157588 1-ONO2-2-pentoxyl_ts1.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17906721 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.07940651 T1 diagnostic: 0.027155 E(MP2/Aug-CC-pVTZ) (Hartree): -551.03126885 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05245726 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.04985357 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06603395 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03133726 E(UHF/Aug-CC-pVTZ) (Hartree): -549.00978800 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95332079 Electronic state : 2-A Cartesian coordinates (Angs): C 0.546886 -0.661759 1.167327 C -0.550025 -1.202104 -0.484024 O 1.841266 -0.655266 0.758391 H 0.102407 0.298987 1.387004 H 0.384281 -1.491903 1.841000 C -1.953052 -0.869083 -0.014047 O 0.025038 -0.535836 -1.355040 H -0.235990 -2.250749 -0.326389 N 2.228149 0.514843 0.031222 O 3.248322 0.354330 -0.543208 O 1.525631 1.467366 0.136256 C -2.328018 0.589827 -0.224044 H -2.631886 -1.513637 -0.583689 H -2.073543 -1.164868 1.032790 C -3.736523 0.894290 0.267581 H -1.604765 1.232576 0.283958 H -2.232856 0.824609 -1.283549 H -3.995510 1.939195 0.103780 H -4.471894 0.281796 -0.255963 H -3.834946 0.688319 1.334562 Rotational constants (GHz): 2.6709500 0.6672200 0.6336900 Vibrational harmonic frequencies (cm-1): i450.9310 29.4394 60.5148 80.9884 96.3617 132.6956 205.7121 209.2507 249.3001 282.0870 339.3130 359.0560 435.0787 601.1814 609.0075 672.2944 705.4396 733.6729 791.1490 834.9093 867.1891 870.9354 950.1074 975.1309 1009.8892 1068.9673 1121.1289 1141.3990 1178.7894 1228.7871 1247.1580 1307.2169 1325.6629 1367.1597 1380.6499 1398.6270 1416.6269 1465.8257 1471.3554 1494.3552 1504.6586 1512.1203 1593.7573 1815.8211 2929.5198 3034.1217 3057.7223 3062.9351 3070.1108 3109.2416 3130.1953 3137.9049 3149.9218 3277.0206 Zero-point correction (Hartree): 0.157420 1-ONO2-2-pentoxyl_ts1.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95251871 Electronic state : 2-A Cartesian coordinates (Angs): C -0.829953 1.398501 0.117708 C 0.785452 0.235286 -0.480811 O -1.899822 0.854745 -0.517049 H -0.772944 1.257471 1.187885 H -0.600045 2.362630 -0.314429 C 1.873988 0.807736 0.399080 O 0.310600 -0.891467 -0.298143 H 0.724001 0.681208 -1.493201 N -2.442534 -0.309848 0.113879 O -3.163752 -0.901679 -0.611975 O -2.145444 -0.492267 1.249048 C 3.250798 0.357768 -0.108699 H 1.821959 1.898732 0.390360 H 1.716154 0.454831 1.419905 C 3.485492 -1.138584 0.050916 H 3.353658 0.643393 -1.159002 H 4.014748 0.913923 0.436500 H 4.473767 -1.416289 -0.313157 H 3.416228 -1.428108 1.099942 H 2.742903 -1.717751 -0.496169 Rotational constants (GHz): 3.1146000 0.6089400 0.5676000 Vibrational harmonic frequencies (cm-1): i437.4966 40.4484 52.9630 55.7858 109.8418 120.7998 156.4119 222.9181 264.1178 277.2430 349.4567 406.8970 457.1007 498.9035 607.3746 608.4934 693.4549 779.3275 790.7407 851.5485 867.2618 910.9309 940.2082 968.4128 1009.3003 1074.1112 1104.1540 1157.5988 1179.6246 1226.0676 1247.9850 1283.6860 1349.3560 1370.0517 1378.8746 1386.9585 1423.3279 1465.1561 1473.6816 1493.0955 1502.7394 1508.4831 1602.8903 1817.4988 2916.3922 3051.8730 3057.7552 3066.2777 3092.9745 3114.2884 3134.4020 3144.7186 3151.2619 3281.3535 Zero-point correction (Hartree): 0.157414 1-ONO2-2-pentoxyl_ts1.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95187638 Electronic state : 2-A Cartesian coordinates (Angs): C -0.741979 1.312560 -0.314194 C 0.797411 -0.090436 -0.238334 O -1.783580 0.632820 -0.858234 H -0.817983 1.564890 0.733867 H -0.367652 2.039413 -1.021751 C 1.855838 0.707164 0.494526 O 0.208680 -1.031981 0.303098 H 0.839403 -0.054638 -1.343002 N -2.510131 -0.188084 0.063575 O -3.201888 -0.964621 -0.498114 O -2.362059 0.042965 1.218712 C 3.142972 -0.114788 0.630945 H 2.062996 1.635812 -0.044121 H 1.473777 0.953471 1.486066 C 3.768079 -0.477296 -0.711170 H 3.855460 0.455275 1.228361 H 2.909340 -1.021344 1.190836 H 4.711384 -1.003101 -0.572268 H 3.113476 -1.126684 -1.292892 H 3.967561 0.416807 -1.304450 Rotational constants (GHz): 3.3386600 0.5724800 0.5637500 Vibrational harmonic frequencies (cm-1): i437.4725 35.3172 44.6388 61.5586 103.0474 123.0679 148.1382 214.6525 268.7150 275.2845 349.2758 407.9450 448.5380 529.1092 602.9314 606.6580 688.0529 754.4915 790.7502 866.1986 871.4177 890.8529 947.0401 972.4492 1012.1276 1067.4291 1114.9602 1143.6147 1177.8480 1223.5632 1256.3051 1285.0694 1347.8554 1368.9314 1378.1379 1390.0065 1417.5720 1463.3065 1473.6758 1492.8837 1505.1196 1510.8917 1606.6102 1818.2320 2932.3405 3052.0985 3058.9616 3070.9326 3104.6020 3113.4836 3129.7607 3138.3859 3150.7497 3281.4013 Zero-point correction (Hartree): 0.157392 1-ONO2-2-pentoxyl_ts1.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17865124 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.07939628 T1 diagnostic: 0.028447 E(MP2/Aug-CC-pVTZ) (Hartree): -551.02806390 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05094415 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.04899405 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06659515 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03625444 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01231267 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95268802 Electronic state : 2-A Cartesian coordinates (Angs): C -0.750741 1.312337 -0.015753 C 0.640272 -0.119153 -0.604953 O -1.923692 0.882841 -0.547579 H -0.646371 1.242736 1.057799 H -0.415308 2.198490 -0.536650 C 1.860393 0.354084 0.151674 O 0.035744 -1.148774 -0.288014 H 0.556703 0.249293 -1.645905 N -2.584117 -0.140349 0.205323 O -3.425135 -0.674080 -0.431057 O -2.245077 -0.278053 1.334933 C 3.090355 -0.428618 -0.315332 H 2.021407 1.422894 -0.013909 H 1.697998 0.185372 1.217884 C 4.356634 0.017839 0.402239 H 2.908473 -1.489979 -0.141127 H 3.209874 -0.302814 -1.394222 H 5.222536 -0.550975 0.066473 H 4.557204 1.074346 0.219404 H 4.260100 -0.121324 1.479474 Rotational constants (GHz): 3.7424100 0.5251500 0.5127100 Vibrational harmonic frequencies (cm-1): i440.5365 34.0294 53.9578 75.8865 98.3628 119.5189 130.0660 227.8385 251.2260 262.0138 340.9514 381.6101 437.6824 528.4492 605.4830 607.3798 690.0111 755.8558 790.5665 866.5263 877.1072 900.0084 947.4953 986.1252 1013.6463 1068.3383 1117.4957 1160.4927 1178.9674 1223.7170 1260.4771 1294.2726 1329.1001 1372.8279 1379.2472 1387.2737 1413.8409 1463.2456 1473.6616 1496.8113 1504.0758 1510.5162 1605.7661 1817.7502 2921.9477 3047.8345 3057.9462 3061.4034 3094.0767 3111.6581 3130.5312 3137.8929 3150.0933 3280.3233 Zero-point correction (Hartree): 0.157270 1-ONO2-2-pentoxyl_ts1.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95029533 Electronic state : 2-A Cartesian coordinates (Angs): C 0.585860 0.521953 1.063752 C -0.632223 1.175899 -0.494838 O 1.885076 0.494206 0.640149 H 0.452063 1.358463 1.733122 H 0.138028 -0.435145 1.293459 C -1.975885 0.663306 -0.000038 O -0.344511 2.376315 -0.485966 H -0.103236 0.495509 -1.191125 N 2.255358 -0.658031 -0.087026 O 3.380226 -0.614568 -0.453509 O 1.422523 -1.502451 -0.230476 C -2.215241 -0.809000 -0.304897 H -2.074801 0.870223 1.069229 H -2.733864 1.277394 -0.493194 C -3.574480 -1.284889 0.190198 H -2.140579 -0.963111 -1.383795 H -1.425413 -1.420815 0.138051 H -3.739013 -2.334946 -0.046106 H -3.657980 -1.166236 1.271245 H -4.377409 -0.706749 -0.268354 Rotational constants (GHz): 1.9935200 0.7014500 0.5701500 Vibrational harmonic frequencies (cm-1): i472.5487 29.8498 54.1151 68.4519 82.8233 114.4942 180.6905 204.4134 245.2276 263.0359 329.5222 412.4198 416.1617 515.9826 616.4641 634.8677 714.7277 718.7242 798.6172 833.0522 886.8781 917.3244 927.3960 1007.3738 1020.2697 1075.7254 1124.4926 1147.9996 1165.7938 1227.6033 1248.8685 1282.6675 1327.9835 1373.8787 1378.3653 1397.6148 1416.7033 1461.7983 1472.6400 1495.4784 1504.8530 1512.8225 1592.7535 1794.0338 2922.1444 3050.1770 3058.3321 3062.3013 3078.0109 3098.0071 3127.6987 3139.7899 3153.6879 3288.1460 Zero-point correction (Hartree): 0.157133 1-ONO2-2-pentoxyl_ts1.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94965411 Electronic state : 2-A Cartesian coordinates (Angs): C 0.248372 0.015247 1.047264 C -0.733653 0.851516 -0.571832 O 1.581607 0.289186 0.945240 H -0.161947 0.606358 1.853634 H -0.037956 -1.023492 0.942092 C -2.145851 0.964785 -0.029094 O -0.021416 1.852058 -0.734006 H -0.525419 -0.045972 -1.177614 N 2.259821 -0.424168 -0.065612 O 3.395461 -0.106212 -0.156862 O 1.629370 -1.241923 -0.666630 C -2.760842 -0.309152 0.550004 H -2.164107 1.783681 0.691210 H -2.749076 1.288949 -0.884299 C -2.717041 -1.503102 -0.400104 H -2.277096 -0.570769 1.493862 H -3.799154 -0.093990 0.804673 H -3.282952 -2.341316 0.003387 H -3.147852 -1.242748 -1.368109 H -1.699277 -1.852172 -0.578926 Rotational constants (GHz): 2.3629700 0.7221300 0.6451600 Vibrational harmonic frequencies (cm-1): i466.4269 12.0637 69.4238 73.9861 112.8390 146.2388 173.9765 239.2797 269.3790 316.1954 355.7053 391.8947 414.9641 519.6639 619.3959 629.7942 712.5886 738.4121 800.1462 834.2625 885.9971 896.5059 939.1630 979.9667 1005.1966 1087.7608 1116.5334 1142.1946 1169.0596 1231.6780 1248.8343 1287.0929 1349.8803 1376.5720 1379.5663 1403.7714 1421.8824 1462.7544 1467.4793 1501.6921 1508.7542 1518.5054 1588.7193 1797.1925 2977.9883 3039.4406 3060.3581 3065.3455 3095.4590 3108.8966 3126.9974 3137.4166 3139.6679 3273.3912 Zero-point correction (Hartree): 0.157699 1-ONO2-2-pentoxyl_ts1.mtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94821344 Electronic state : 2-A Cartesian coordinates (Angs): C -0.184540 -0.767398 -0.597264 C 0.660200 0.856678 0.300525 O -1.462516 -0.452767 -0.953273 H 0.408063 -0.866795 -1.495979 H -0.085834 -1.513903 0.178924 C 2.036687 1.000629 -0.337131 O -0.239305 1.680549 0.055807 H 0.644978 0.335352 1.276840 N -2.339213 -0.268954 0.145780 O -3.392964 0.149948 -0.188160 O -1.924657 -0.576944 1.220415 C 3.121304 0.130743 0.287261 H 1.964882 0.830040 -1.413639 H 2.293157 2.055201 -0.216698 C 2.931589 -1.365614 0.064824 H 4.084964 0.434802 -0.122635 H 3.168496 0.335859 1.359583 H 3.788541 -1.927627 0.433050 H 2.053687 -1.743248 0.589316 H 2.817656 -1.593523 -0.996832 Rotational constants (GHz): 2.8122300 0.6760000 0.6205500 Vibrational harmonic frequencies (cm-1): i485.9242 24.1789 63.1895 73.7923 107.7070 118.8467 203.9618 244.9189 282.4608 298.2280 377.4705 405.4055 413.9942 531.6205 619.8647 633.6035 717.7398 754.0353 799.1030 827.1856 879.6790 901.0983 946.3013 980.5380 1033.8713 1097.8152 1104.8611 1151.1898 1162.8206 1238.6087 1246.9520 1292.3859 1346.7208 1379.2421 1380.6822 1385.9323 1412.7700 1464.8480 1473.2780 1492.6037 1504.9944 1513.0698 1553.2408 1805.7559 2923.0554 3056.7329 3061.6982 3064.0506 3097.9364 3104.3039 3128.3906 3137.0290 3149.7265 3276.9544 Zero-point correction (Hartree): 0.157755 1-ONO2-2-pentoxyl_ts1.mtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95080438 Electronic state : 2-A Cartesian coordinates (Angs): C -0.327900 -0.762390 -0.618224 C 0.521734 0.844667 0.335815 O -1.611865 -0.447872 -0.954555 H 0.258777 -0.811306 -1.525009 H -0.201916 -1.526247 0.138797 C 1.964115 0.743758 -0.122592 O -0.238332 1.732839 -0.077551 H 0.319301 0.390704 1.323366 N -2.485839 -0.287554 0.145758 O -3.555203 0.095790 -0.182278 O -2.054357 -0.573195 1.221020 C 2.660190 -0.558001 0.254463 H 2.010370 0.933572 -1.196764 H 2.481665 1.579434 0.360492 C 4.159910 -0.502071 -0.008125 H 2.479623 -0.768021 1.312164 H 2.231054 -1.393754 -0.303442 H 4.646198 -1.440667 0.253051 H 4.361517 -0.299715 -1.060569 H 4.624054 0.292614 0.576495 Rotational constants (GHz): 3.2965400 0.5755700 0.5488700 Vibrational harmonic frequencies (cm-1): i468.7448 33.1129 59.3075 80.4925 111.3243 115.8489 158.5602 238.9408 253.4680 268.3037 373.2993 389.9026 428.2768 506.6665 619.9380 637.5628 712.8287 728.3910 798.6516 833.7425 882.8656 924.9198 954.3886 994.5397 1035.2199 1078.1313 1124.7031 1158.0352 1169.0957 1232.9329 1253.4299 1284.3077 1330.6129 1379.4616 1385.3841 1397.0726 1417.0747 1468.6960 1470.6400 1495.3887 1504.8047 1511.8728 1579.5161 1802.2306 2943.9323 3041.4238 3050.8445 3062.7206 3077.8577 3102.4601 3130.1945 3138.2250 3139.7940 3270.6229 Zero-point correction (Hartree): 0.157517 1-ONO2-2-pentoxyl_ts1.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95148016 Electronic state : 2-A Cartesian coordinates (Angs): C 0.304369 0.150370 1.158738 C -0.654100 -1.060091 -0.147387 O 1.230553 0.892415 0.485568 H -0.484131 0.810784 1.488602 H 0.696044 -0.585005 1.850067 C -2.097891 -1.034369 0.330622 O -0.311169 -0.533054 -1.221875 H -0.064202 -1.916549 0.221936 N 2.305438 0.138979 -0.047526 O 3.005184 0.788148 -0.745033 O 2.377498 -1.003575 0.286784 C -2.955544 0.030386 -0.342063 H -2.499273 -2.027271 0.104933 H -2.127553 -0.945505 1.421099 C -2.561687 1.462057 0.003503 H -2.887661 -0.106908 -1.421293 H -3.996127 -0.139396 -0.062478 H -3.243483 2.171756 -0.462848 H -2.601830 1.634283 1.082014 H -1.557267 1.689358 -0.353375 Rotational constants (GHz): 2.7454300 0.7224300 0.6762600 Vibrational harmonic frequencies (cm-1): i475.4789 29.3992 70.9325 93.7809 123.1579 140.5441 220.5507 252.1828 287.3593 330.5514 369.2105 399.4086 403.3272 618.8514 624.9194 662.6693 718.4532 778.8015 799.5517 809.4339 868.7357 880.7498 935.6065 1000.8846 1037.7053 1069.2006 1117.8656 1136.0940 1166.0519 1233.8195 1242.1263 1300.1978 1362.9796 1373.2085 1382.7691 1390.5999 1410.6902 1465.8805 1473.0409 1486.9677 1507.2466 1523.0891 1568.3150 1805.0255 2953.0097 3041.4006 3049.3702 3069.2073 3078.8732 3109.6921 3126.9240 3140.0891 3145.9749 3277.0694 Zero-point correction (Hartree): 0.158250 1-ONO2-2-pentoxyl_ts1.mtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95100645 Electronic state : 2-A Cartesian coordinates (Angs): C -0.553152 0.967053 0.734766 C 0.648893 0.300062 -0.771903 O -1.505258 0.033562 1.023312 H 0.141769 1.009807 1.561637 H -0.903298 1.889109 0.287536 C 1.958825 0.965147 -0.381358 O 0.454068 -0.919807 -0.643531 H 0.063126 0.849681 -1.528418 N -2.461229 -0.168640 0.000945 O -3.198458 -1.060328 0.245473 O -2.416491 0.574264 -0.931827 C 2.773508 0.175484 0.638090 H 2.530345 1.082164 -1.308729 H 1.747256 1.981380 -0.037952 C 3.538482 -0.984652 0.009943 H 3.472764 0.849162 1.134850 H 2.104607 -0.213820 1.409733 H 4.101059 -1.535293 0.762826 H 2.853791 -1.674663 -0.478729 H 4.246958 -0.617147 -0.734017 Rotational constants (GHz): 3.1754100 0.6192400 0.6046900 Vibrational harmonic frequencies (cm-1): i470.0684 29.9326 68.2801 80.4691 106.8872 124.9699 194.8417 214.5016 258.9073 302.4374 373.9001 393.6089 396.0830 609.2640 620.3358 658.4113 718.4421 785.8127 799.8986 847.2453 850.9350 883.4317 940.2371 987.0321 1023.8374 1071.7299 1113.6031 1138.6466 1167.7038 1229.9379 1238.9962 1299.2510 1367.3696 1375.3411 1379.2978 1391.6343 1411.7577 1465.8125 1474.8540 1484.5299 1502.4862 1514.9727 1581.5557 1801.5807 2964.1193 3039.6804 3056.2186 3063.0393 3077.7778 3097.2357 3128.7777 3138.0425 3153.7062 3269.5143 Zero-point correction (Hartree): 0.157806 1-ONO2-2-pentoxyl_ts1.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95176686 Electronic state : 2-A Cartesian coordinates (Angs): C 0.439090 -0.653206 -0.878609 C -0.510924 0.936530 -0.022137 O 1.475532 -1.051062 -0.086197 H -0.327512 -1.414177 -0.843037 H 0.704498 -0.212731 -1.831460 C -1.944078 0.676431 -0.448356 O -0.136241 0.788296 1.152350 H 0.043624 1.640234 -0.666269 N 2.537460 -0.120359 0.004039 O 3.357108 -0.449659 0.790088 O 2.482519 0.829347 -0.716130 C -2.682690 -0.306145 0.446122 H -2.449362 1.648459 -0.426398 H -1.964676 0.358459 -1.495697 C -4.121149 -0.520346 -0.005475 H -2.151384 -1.261036 0.465223 H -2.653820 0.065563 1.469776 H -4.640942 -1.220623 0.646583 H -4.674799 0.419399 0.004404 H -4.160676 -0.915990 -1.021556 Rotational constants (GHz): 3.5179800 0.5680800 0.5586200 Vibrational harmonic frequencies (cm-1): i472.1578 26.3556 55.6810 80.7159 93.8904 123.0230 198.9044 218.6228 250.2164 277.1356 353.9115 384.8126 396.3923 615.5987 619.4526 676.3495 721.9464 736.1738 798.9327 838.9024 868.9415 882.4006 950.3547 983.9659 1026.9664 1069.1918 1122.8616 1141.6012 1167.2083 1230.6710 1247.1856 1305.7404 1324.0914 1373.3602 1382.7136 1398.7682 1416.4206 1465.8939 1472.9640 1493.9811 1505.3920 1511.8450 1578.5764 1802.6150 2957.5301 3035.0701 3057.5758 3060.3124 3068.6993 3109.2454 3129.9564 3137.0351 3140.8500 3270.8536 Zero-point correction (Hartree): 0.157553 1-ONO2-2-pentoxyl_ts1.mttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95136771 Electronic state : 2-A Cartesian coordinates (Angs): C 0.805452 1.303666 -0.295331 C -0.730108 0.013724 0.179510 O 1.863616 0.591435 -0.776742 H 0.368747 1.861476 -1.111261 H 0.940258 1.780053 0.667536 C -1.917507 0.904747 -0.116271 O -0.420482 -0.942238 -0.546642 H -0.432532 -0.012753 1.243796 N 2.501332 -0.235928 0.177127 O 3.341962 -0.912645 -0.306399 O 2.137809 -0.131035 1.308812 C -3.189183 0.299760 0.492358 H -1.747380 1.896758 0.309411 H -2.025194 0.998384 -1.198687 C -3.607491 -1.002965 -0.176610 H -3.029014 0.137396 1.561509 H -3.991633 1.034298 0.410316 H -4.514853 -1.398146 0.278162 H -3.800791 -0.844945 -1.238139 H -2.827151 -1.758753 -0.096707 Rotational constants (GHz): 3.2963900 0.5836000 0.5591200 Vibrational harmonic frequencies (cm-1): i452.3135 33.3612 51.2866 68.4654 104.3879 113.3221 160.1344 224.7374 255.0444 283.9816 361.5236 391.7121 465.4119 493.4113 618.2686 630.7013 711.4262 778.5457 798.9086 850.6103 882.2659 911.8267 942.8844 978.1997 1026.9234 1074.1269 1104.2447 1156.4052 1169.6913 1227.8547 1247.4252 1283.8516 1351.2040 1370.7828 1380.4696 1390.3803 1422.3794 1466.4951 1472.6808 1491.9939 1501.9303 1507.7517 1585.5432 1802.3656 2944.8525 3051.5741 3053.6209 3065.7296 3093.7480 3110.1216 3133.8982 3140.5682 3143.7856 3273.8334 Zero-point correction (Hartree): 0.157550 1-ONO2-2-pentoxyl_ts1.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95037527 Electronic state : 2-A Cartesian coordinates (Angs): C 0.835458 -0.958863 -0.812882 C -0.817543 -0.359455 0.316541 O 1.963977 -0.843747 -0.052647 H 0.589597 -2.004734 -0.920335 H 0.754104 -0.288069 -1.657181 C -1.861323 -0.382853 -0.785142 O -0.808588 -1.212186 1.208997 H -0.330861 0.616645 0.497610 N 2.515540 0.454855 0.016204 O 3.478136 0.496107 0.703722 O 1.968244 1.312775 -0.608941 C -3.243928 -0.062049 -0.206877 H -1.601829 0.344930 -1.557831 H -1.876336 -1.378504 -1.232236 C -3.322770 1.331058 0.406585 H -3.983795 -0.159155 -1.002330 H -3.480732 -0.814980 0.545881 H -4.331365 1.547139 0.755310 H -2.652449 1.426252 1.261257 H -3.048635 2.095865 -0.321966 Rotational constants (GHz): 2.6814400 0.5819900 0.5477000 Vibrational harmonic frequencies (cm-1): i448.0465 19.9726 42.7263 60.8861 89.5972 111.5873 151.3856 207.9306 242.9468 276.2361 353.1374 405.9710 435.7437 540.0316 615.8468 629.4371 711.4606 756.5317 798.2303 869.4450 886.2438 889.4230 930.7737 968.3160 1018.6198 1068.2149 1115.5783 1142.5043 1169.0769 1230.3212 1256.9825 1287.1488 1351.1305 1369.8085 1376.3982 1389.5272 1418.1355 1465.1826 1474.9626 1493.2318 1504.7334 1509.9547 1603.7378 1796.1028 2942.6914 3054.2941 3059.0649 3071.4897 3103.5621 3111.1001 3130.1288 3138.7781 3151.8300 3287.8792 Zero-point correction (Hartree): 0.157390 1-ONO2-2-pentoxyl_ts1.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95143507 Electronic state : 2-A Cartesian coordinates (Angs): C 0.725997 1.241466 0.045842 C -0.594657 -0.339749 0.054555 O 1.887497 0.854093 -0.553550 H 0.219384 1.937736 -0.607018 H 0.773416 1.441681 1.108747 C -1.904002 0.407702 -0.072956 O -0.127956 -1.004216 -0.881531 H -0.313086 -0.611283 1.087992 N 2.633170 -0.106347 0.169924 O 3.573072 -0.492860 -0.434548 O 2.244472 -0.374830 1.265627 C -3.069590 -0.552725 0.173036 H -1.945265 1.225448 0.652719 H -1.974251 0.827874 -1.078149 C -4.417229 0.149925 0.083389 H -3.011870 -1.358863 -0.559792 H -2.954786 -1.013817 1.157005 H -5.237746 -0.545443 0.254444 H -4.492003 0.946538 0.824789 H -4.555778 0.597342 -0.901385 Rotational constants (GHz): 3.9701800 0.5122300 0.5029400 Vibrational harmonic frequencies (cm-1): i455.2544 26.9551 58.6778 80.4401 98.5427 105.8788 138.2792 231.7213 251.8180 264.9494 341.0582 386.1506 438.2243 520.9171 617.2748 629.5738 710.2854 755.0787 798.4737 874.2217 881.5139 902.1486 953.5398 996.2881 1029.2651 1068.2657 1118.5263 1159.1444 1169.2099 1227.8045 1259.2689 1293.4381 1328.5218 1376.7134 1379.6396 1390.9779 1414.8369 1466.4584 1473.5335 1496.5985 1504.5140 1510.3913 1586.9664 1802.4473 2951.5476 3043.9721 3057.6584 3061.1070 3092.9918 3110.2774 3130.0044 3137.5739 3140.7444 3273.4148 Zero-point correction (Hartree): 0.157462 1-ONO2-2-pentoxyl_ts1.pmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94882496 Electronic state : 2-A Cartesian coordinates (Angs): C -0.659277 0.974974 1.092375 C 1.080347 1.260913 0.022974 O -1.691320 0.762601 0.221027 H -0.411309 0.144673 1.739012 H -0.737623 1.970649 1.502196 C 1.175158 -0.002814 -0.817461 O 0.823358 2.360040 -0.484697 H 1.627628 1.225960 0.986400 N -2.006934 -0.589793 -0.048127 O -2.840991 -0.692360 -0.882528 O -1.427951 -1.424716 0.577658 C 1.710258 -1.208038 -0.050770 H 0.206252 -0.195822 -1.280916 H 1.846223 0.242941 -1.644786 C 3.215581 -1.123301 0.180869 H 1.191922 -1.297011 0.906953 H 1.475088 -2.119297 -0.600699 H 3.575818 -1.968832 0.764994 H 3.749487 -1.118271 -0.769933 H 3.487876 -0.211365 0.714062 Rotational constants (GHz): 1.7968700 0.8754900 0.6817400 Vibrational harmonic frequencies (cm-1): i482.8580 41.8500 73.8158 88.1852 90.8087 129.1902 172.1335 217.0551 228.6467 334.6488 381.5060 405.9818 426.8945 535.6133 616.8406 626.9758 710.5688 757.2076 793.8739 817.8990 882.5990 906.7674 918.9790 986.9902 1028.8142 1086.2319 1120.4021 1134.8813 1164.6091 1233.9205 1234.6655 1284.9270 1342.7570 1374.5227 1377.2067 1386.2919 1418.4774 1463.7017 1477.6581 1492.9674 1505.7972 1509.3806 1575.0967 1795.2573 2905.1976 3060.4538 3062.9827 3068.9617 3102.3725 3106.0329 3128.9868 3138.1408 3157.5187 3287.9603 Zero-point correction (Hartree): 0.157584 1-ONO2-2-pentoxyl_ts1.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94695892 Electronic state : 2-A Cartesian coordinates (Angs): C -0.442417 0.706933 1.195516 C 1.204501 1.276541 0.099515 O -1.546030 0.751478 0.387287 H -0.166193 -0.272424 1.560654 H -0.457462 1.551668 1.868141 C 1.372903 0.187640 -0.954716 O 0.836848 2.418503 -0.206321 H 1.814779 1.137703 1.014872 N -1.993857 -0.482804 -0.132984 O -2.900009 -0.345504 -0.882173 O -1.437308 -1.472903 0.236751 C 2.413226 -0.861972 -0.573389 H 0.416463 -0.289046 -1.177240 H 1.669449 0.709597 -1.865073 C 2.011954 -1.731993 0.613406 H 2.595334 -1.498592 -1.439724 H 3.360076 -0.360580 -0.357734 H 2.750726 -2.512063 0.791372 H 1.935566 -1.149449 1.533100 H 1.049243 -2.212657 0.436174 Rotational constants (GHz): 1.6715300 0.9346100 0.7200600 Vibrational harmonic frequencies (cm-1): i495.6701 36.7440 72.1145 84.2016 110.9681 113.9516 203.4594 212.7791 246.6147 297.4084 377.5054 413.3863 429.4762 538.0469 619.0464 621.7810 708.3436 755.2219 794.9142 832.2766 885.0293 893.6974 918.8719 981.2486 1027.1595 1090.5931 1107.5265 1142.5266 1163.6434 1238.2221 1244.8492 1291.8645 1347.3209 1374.2901 1380.2935 1391.6872 1415.5023 1466.8760 1472.2232 1493.8411 1506.3075 1516.0590 1571.5168 1792.9263 2901.4719 3057.3789 3061.4597 3079.7352 3099.3238 3118.8512 3127.7864 3138.9636 3156.9372 3287.6697 Zero-point correction (Hartree): 0.157676 1-ONO2-2-pentoxyl_ts1.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95013857 Electronic state : 2-A Cartesian coordinates (Angs): C -0.842994 1.121739 0.995797 C 0.911054 1.662948 0.044702 O -1.705086 0.602895 0.069590 H -0.504112 0.437603 1.761311 H -1.167623 2.115108 1.266298 C 1.384175 0.352778 -0.560617 O 0.474597 2.583373 -0.657129 H 1.342609 1.897478 1.038923 N -1.704085 -0.803891 -0.061264 O -2.401014 -1.167773 -0.946734 O -1.039038 -1.428317 0.709024 C 2.032246 -0.594551 0.438705 H 0.558497 -0.122767 -1.095876 H 2.105351 0.628490 -1.334882 C 2.388540 -1.932816 -0.194173 H 2.930100 -0.122463 0.844208 H 1.361996 -0.764640 1.283575 H 2.882488 -2.591931 0.517982 H 1.489618 -2.436814 -0.551442 H 3.055867 -1.794834 -1.045743 Rotational constants (GHz): 1.4115700 1.0970400 0.7245000 Vibrational harmonic frequencies (cm-1): i482.1578 34.2834 63.0681 74.9290 125.6781 140.9074 181.3106 224.2782 227.7383 274.5602 399.6560 405.6156 421.8900 523.2304 618.3900 627.4667 707.9741 726.3701 794.1532 836.1814 884.5163 902.9136 931.0993 1008.2888 1037.1469 1077.6643 1124.8724 1148.2979 1164.7867 1233.1461 1246.2318 1283.3617 1325.2022 1372.7409 1378.2406 1396.3392 1415.6424 1464.6693 1478.0608 1493.2229 1504.8464 1509.6727 1579.4214 1792.7235 2902.6348 3056.3002 3059.4817 3063.7303 3084.7761 3101.8461 3128.3183 3138.6613 3158.7885 3289.3432 Zero-point correction (Hartree): 0.157523 1-ONO2-2-pentoxyl_ts1.pmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95028361 Electronic state : 2-A Cartesian coordinates (Angs): C -1.011881 1.448611 0.444253 C 1.011203 1.018253 0.383629 O -1.637967 0.723019 -0.531216 H -1.271036 1.192694 1.462233 H -0.960535 2.484591 0.145244 C 0.993501 -0.496000 0.392591 O 1.334725 1.661737 -0.623720 H 1.144863 1.481694 1.381284 N -2.193953 -0.513675 -0.125710 O -2.589617 -1.143573 -1.047058 O -2.210175 -0.753678 1.042718 C 2.422320 -1.028361 0.577201 H 0.364929 -0.855548 1.207880 H 0.587977 -0.849524 -0.558431 C 3.325323 -0.768958 -0.620943 H 2.854752 -0.581591 1.476584 H 2.359684 -2.100538 0.768523 H 4.321755 -1.173335 -0.446937 H 2.919228 -1.240466 -1.516417 H 3.417525 0.296438 -0.826176 Rotational constants (GHz): 2.1291500 0.7300100 0.6435500 Vibrational harmonic frequencies (cm-1): i465.2560 33.7677 46.5420 75.9710 101.2492 114.8396 151.9272 220.7098 229.7634 288.8871 362.0729 408.7890 485.2676 506.9552 615.9499 621.1570 704.6257 776.9143 795.5652 856.7107 882.7608 909.2667 916.1253 971.0168 1040.1631 1076.2013 1105.9565 1153.6409 1164.6062 1231.3063 1250.2202 1287.1381 1350.9631 1368.8932 1377.7707 1384.8188 1422.4290 1466.2716 1482.8103 1491.6023 1502.0798 1507.7274 1582.3642 1796.6203 2909.8374 3051.5872 3061.6952 3066.1548 3094.9630 3123.2589 3133.0392 3147.0909 3155.9585 3287.5087 Zero-point correction (Hartree): 0.157539 1-ONO2-2-pentoxyl_ts1.pmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94997056 Electronic state : 2-A Cartesian coordinates (Angs): C -0.938640 1.322434 0.716558 C 1.033901 0.982477 0.178622 O -1.761949 0.799107 -0.239918 H -0.987988 0.853727 1.689548 H -0.931701 2.398801 0.634679 C 1.005542 -0.497562 -0.152298 O 1.177358 1.829723 -0.712246 H 1.330701 1.239011 1.213038 N -2.213554 -0.523643 -0.010512 O -2.812249 -0.952797 -0.937683 O -1.959021 -1.015850 1.045395 C 2.396401 -0.957233 -0.605287 H 0.684478 -1.072802 0.718424 H 0.295713 -0.656392 -0.966526 C 3.459642 -0.801515 0.475648 H 2.330531 -2.002023 -0.910959 H 2.674715 -0.381107 -1.488622 H 4.416734 -1.198562 0.140973 H 3.612469 0.246553 0.734849 H 3.175045 -1.334765 1.384334 Rotational constants (GHz): 2.1446300 0.7208800 0.6280600 Vibrational harmonic frequencies (cm-1): i455.6306 34.7687 59.7673 68.2450 98.8004 115.2832 152.5197 212.7554 231.9661 275.7352 385.6088 414.5111 475.3798 530.8533 615.2170 619.3754 706.2439 757.3812 794.2734 870.3619 880.4345 897.0442 922.7081 979.0301 1041.1681 1069.4577 1116.2834 1141.3138 1166.0438 1236.3123 1256.3992 1286.0209 1350.9526 1370.0052 1376.3050 1387.3929 1417.4839 1467.7752 1479.6360 1492.5501 1504.7699 1509.4859 1584.3926 1797.5134 2926.6151 3058.3272 3060.7187 3072.1935 3105.0497 3117.6146 3130.4497 3137.4380 3157.6293 3289.4033 Zero-point correction (Hartree): 0.157661 1-ONO2-2-pentoxyl_ts1.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95067170 Electronic state : 2-A Cartesian coordinates (Angs): C -1.220969 1.384561 0.537356 C 0.832225 1.418642 0.262819 O -1.777691 0.584655 -0.421066 H -1.308071 1.031454 1.555491 H -1.424265 2.418954 0.305061 C 1.145668 -0.058318 0.148595 O 0.911701 2.167958 -0.718675 H 0.953774 1.847548 1.276657 N -1.988249 -0.766561 -0.054559 O -2.342131 -1.423712 -0.973903 O -1.806254 -1.061813 1.086587 C 2.661296 -0.243261 0.033758 H 0.771830 -0.599632 1.019886 H 0.665323 -0.453535 -0.749890 C 3.046818 -1.711886 -0.075831 H 3.009635 0.309552 -0.839523 H 3.146101 0.204977 0.904586 H 4.125937 -1.831362 -0.162098 H 2.715600 -2.269420 0.801098 H 2.586644 -2.167734 -0.953085 Rotational constants (GHz): 1.6625200 0.8255800 0.6324900 Vibrational harmonic frequencies (cm-1): i463.4535 30.5577 58.8555 89.5066 90.2658 106.0385 127.0283 217.4178 246.2142 253.8943 352.7768 407.8023 454.8787 531.3244 615.8958 620.0426 703.8999 759.4746 794.7388 876.1256 881.4177 893.9206 928.0786 986.9951 1040.8668 1068.6523 1119.3989 1154.4345 1166.6710 1234.5810 1260.6177 1296.1606 1328.9885 1372.8470 1376.3068 1384.9126 1415.1997 1468.2228 1479.7537 1497.0441 1503.7602 1511.0135 1584.1586 1796.6276 2914.5014 3051.3504 3059.1976 3062.3414 3096.2044 3116.2945 3131.3694 3137.6079 3157.6124 3289.7664 Zero-point correction (Hartree): 0.157430 1-ONO2-2-pentoxyl_ts1.ptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95012898 Electronic state : 2-A Cartesian coordinates (Angs): C -0.432536 -0.526084 1.109903 C 0.783356 0.795510 0.090436 O -1.297734 -0.991509 0.170197 H 0.261278 -1.309452 1.383727 H -0.848018 0.118373 1.870508 C 1.575490 -0.166000 -0.784854 O -0.099475 1.522322 -0.382625 H 1.272635 1.083819 1.041311 N -2.425465 -0.144402 -0.082899 O -2.961049 -0.427734 -1.098326 O -2.687773 0.661618 0.747383 C 2.766467 -0.794509 -0.068641 H 0.892563 -0.915002 -1.188150 H 1.920004 0.421049 -1.639899 C 3.915077 0.190310 0.126428 H 2.452500 -1.184658 0.904263 H 3.118437 -1.654522 -0.638489 H 4.741286 -0.263927 0.671358 H 4.293017 0.529171 -0.838574 H 3.595682 1.073023 0.681573 Rotational constants (GHz): 3.1779700 0.6151500 0.5972000 Vibrational harmonic frequencies (cm-1): i470.7458 38.9666 55.6282 74.2171 97.5155 123.9515 166.1686 208.1037 250.9698 326.7839 373.6830 401.0460 440.8060 540.4539 605.0088 609.5357 696.2516 755.1128 792.0451 810.6693 865.2236 899.8621 916.7271 984.6829 1018.4299 1083.4320 1120.0322 1133.2352 1172.1837 1230.2741 1241.2262 1289.9657 1345.0351 1375.7242 1380.5246 1389.5644 1418.2694 1465.5619 1474.7501 1490.9784 1505.2119 1508.4913 1586.0292 1818.9594 2917.7894 3046.6136 3062.5370 3066.3448 3099.2661 3109.2233 3130.3023 3138.4121 3153.4394 3283.2725 Zero-point correction (Hartree): 0.157395 1-ONO2-2-pentoxyl_ts1.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94942760 Electronic state : 2-A Cartesian coordinates (Angs): C 0.228465 -0.918299 -0.671447 C -0.750111 0.900841 -0.545999 O 1.069997 -0.920881 0.396459 H -0.570301 -1.627191 -0.504644 H 0.687161 -0.835910 -1.645945 C -1.609789 0.732235 0.702200 O 0.256858 1.621589 -0.536747 H -1.268524 0.709057 -1.506205 N 2.309622 -0.233363 0.190015 O 2.846731 0.010076 1.215106 O 2.641502 -0.051710 -0.934652 C -3.042691 0.302888 0.402963 H -1.128344 0.041143 1.397847 H -1.600995 1.707498 1.190774 C -3.170841 -1.114549 -0.144721 H -3.627470 0.386154 1.319585 H -3.484781 1.007537 -0.305840 H -4.216411 -1.392330 -0.269245 H -2.693607 -1.216229 -1.120805 H -2.714982 -1.837469 0.535075 Rotational constants (GHz): 2.6898700 0.6817900 0.6470100 Vibrational harmonic frequencies (cm-1): i477.4353 41.2071 60.8252 85.0215 111.3679 127.1914 204.5064 228.8182 265.7258 314.7296 375.6723 417.1488 439.9348 541.2302 609.2116 612.6934 696.8240 751.2434 791.8687 821.7067 866.6441 892.1231 916.8268 977.0842 1016.3066 1092.9759 1103.5838 1146.1720 1173.4092 1232.4234 1245.1927 1294.3953 1348.8854 1378.9328 1382.2187 1392.2490 1413.3520 1467.1515 1477.1777 1494.5959 1508.5930 1516.3426 1579.4528 1817.9538 2911.9935 3051.1164 3058.6753 3068.6199 3096.9640 3111.5009 3121.2322 3134.0659 3160.0661 3289.8031 Zero-point correction (Hartree): 0.157729 1-ONO2-2-pentoxyl_ts1.ptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95111872 Electronic state : 2-A Cartesian coordinates (Angs): C -0.492137 0.292419 1.323448 C 0.560634 1.391993 -0.100349 O -0.931369 -0.791003 0.625437 H 0.269868 -0.006720 2.029373 H -1.237825 1.019291 1.608223 C 1.559591 0.374068 -0.616355 O -0.405178 1.745219 -0.786343 H 0.944347 2.064111 0.692592 N -2.141477 -0.583747 -0.112341 O -2.286619 -1.410067 -0.947116 O -2.828061 0.322495 0.224837 C 2.463183 -0.269202 0.427703 H 1.020979 -0.373712 -1.199776 H 2.176042 0.937555 -1.325893 C 3.695388 -0.909491 -0.199668 H 2.772433 0.484564 1.158367 H 1.908013 -1.032798 0.975929 H 4.316573 -1.397982 0.549558 H 3.405699 -1.658695 -0.937105 H 4.304078 -0.161276 -0.708075 Rotational constants (GHz): 2.2952800 0.7163600 0.6501100 Vibrational harmonic frequencies (cm-1): i468.5705 28.5655 52.7363 74.5428 93.4208 127.6753 164.0126 224.6029 243.3717 261.9997 387.9455 410.1729 443.4725 513.5070 602.7869 607.0891 686.8818 735.3710 792.5469 831.2052 865.6142 901.5978 922.7004 991.3136 1028.1505 1082.0950 1125.3006 1160.1998 1170.3300 1226.8922 1262.1843 1286.5782 1332.4706 1370.9426 1383.0469 1395.4513 1416.3998 1461.6399 1471.7857 1497.1278 1504.7307 1510.9695 1595.0353 1816.5898 2913.6397 3037.1985 3043.0888 3061.5870 3083.4074 3112.2870 3129.9015 3138.5837 3159.4945 3288.8877 Zero-point correction (Hartree): 0.157260 1-ONO2-2-pentoxyl_ts1.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94968527 Electronic state : 2-A Cartesian coordinates (Angs): C -0.456751 -1.185055 -0.980538 C 0.879555 -1.295609 0.583408 O -0.908897 0.096823 -1.002772 H 0.183079 -1.359216 -1.835413 H -1.171503 -1.937789 -0.681119 C 2.171532 -0.810080 -0.056335 O 0.245490 -0.627247 1.412465 H 0.783406 -2.398077 0.604185 N -1.930729 0.385651 -0.043357 O -2.046800 1.549744 0.130704 O -2.531167 -0.539088 0.396220 C 2.195718 0.600634 -0.643809 H 2.917504 -0.878262 0.743715 H 2.467623 -1.539971 -0.813340 C 1.894088 1.715998 0.351448 H 3.190832 0.753569 -1.065844 H 1.500770 0.664661 -1.483524 H 2.074268 2.688706 -0.104948 H 0.862199 1.678759 0.690170 H 2.533060 1.630885 1.231627 Rotational constants (GHz): 2.0376600 0.9568600 0.8296200 Vibrational harmonic frequencies (cm-1): i458.0942 55.3949 63.5073 76.5857 109.6933 151.5141 181.3494 242.8416 257.1606 298.4250 351.8680 399.8065 427.0969 590.2369 610.5380 636.5002 698.4493 790.6346 791.6372 824.0430 866.8992 874.5843 911.4336 963.2736 1022.1426 1081.6541 1108.2384 1141.2358 1170.9411 1235.6922 1250.5637 1301.7787 1369.5946 1377.7981 1382.6358 1393.3007 1422.5526 1468.6915 1469.9204 1495.9258 1499.2785 1510.8690 1593.2765 1815.8678 2918.4256 3035.8226 3061.2898 3066.8503 3085.5820 3095.5617 3130.3160 3149.6093 3168.5402 3278.0703 Zero-point correction (Hartree): 0.157821 1-ONO2-2-pentoxyl_ts1.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95143362 Electronic state : 2-A Cartesian coordinates (Angs): C 0.843154 -1.049448 1.125886 C -0.556493 -1.545960 -0.297798 O 1.020603 0.296035 1.017737 H 0.330053 -1.272242 2.051702 H 1.671039 -1.667765 0.809917 C -1.815431 -0.842820 0.183216 O 0.058744 -1.159632 -1.301499 H -0.474971 -2.605313 0.011809 N 1.909331 0.702485 -0.028386 O 1.754662 1.841607 -0.309817 O 2.678874 -0.108466 -0.424602 C -1.960055 0.587623 -0.313490 H -2.646254 -1.448878 -0.197881 H -1.890507 -0.896424 1.272147 C -3.276743 1.207925 0.135136 H -1.122694 1.187408 0.044771 H -1.890311 0.587684 -1.400950 H -3.376668 2.228700 -0.230615 H -4.126440 0.634096 -0.238046 H -3.348220 1.235067 1.223600 Rotational constants (GHz): 1.9818800 0.8539400 0.7274500 Vibrational harmonic frequencies (cm-1): i473.9626 27.9974 62.0407 70.6175 100.6735 117.1470 199.0548 207.5962 247.3121 253.8037 353.7556 407.0667 439.3110 601.4585 611.1290 682.9326 703.7978 730.1487 793.9329 837.2337 859.6696 867.2120 919.7117 981.9033 1025.7915 1068.9520 1127.1442 1143.3869 1171.2097 1233.2808 1251.8244 1307.4364 1329.7176 1369.3291 1381.6135 1399.4463 1414.8211 1465.7801 1471.2663 1496.2168 1505.3568 1512.2071 1591.6421 1815.7146 2923.8124 3030.8333 3056.5538 3077.5053 3086.7684 3109.2929 3134.1136 3137.3802 3148.9352 3277.5306 Zero-point correction (Hartree): 0.157513 1-ONO2-2-pentoxyl_ts1.pttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95158297 Electronic state : 2-A Cartesian coordinates (Angs): C 0.955811 1.526034 -0.030936 C -0.818431 0.685936 0.657513 O 1.485918 0.564459 -0.832856 H 0.606661 2.352910 -0.633828 H 1.466973 1.712442 0.901969 C -1.613905 0.648882 -0.631142 O -0.347949 -0.342888 1.160053 H -1.029418 1.557446 1.307263 N 2.220353 -0.454321 -0.145047 O 2.382153 -1.407403 -0.826523 O 2.592653 -0.199790 0.952611 C -3.051471 0.196014 -0.337145 H -1.632931 1.641648 -1.083525 H -1.134216 -0.046153 -1.322161 C -3.150886 -1.263813 0.084376 H -3.477956 0.839723 0.437085 H -3.647532 0.362768 -1.235688 H -4.187823 -1.541931 0.269002 H -2.758244 -1.915803 -0.696529 H -2.576889 -1.456155 0.989462 Rotational constants (GHz): 2.5035800 0.6943500 0.6547500 Vibrational harmonic frequencies (cm-1): i456.8760 38.0040 40.6631 74.9312 94.9855 117.5176 157.1328 223.8903 249.8223 286.7164 362.2018 415.1059 493.4355 509.1391 598.8730 609.3864 690.2588 776.2261 791.9925 842.7834 866.4409 903.1590 915.1061 966.8050 1024.4674 1075.8656 1103.5989 1157.4621 1172.6526 1228.8363 1248.3994 1285.7503 1349.7738 1370.0126 1380.0267 1386.5458 1422.2716 1468.2358 1475.7533 1490.5964 1501.2251 1507.7722 1594.8704 1816.9675 2923.1537 3050.5125 3064.5151 3066.4530 3092.7350 3121.6486 3133.7635 3146.8355 3153.5887 3284.1972 Zero-point correction (Hartree): 0.157474 1-ONO2-2-pentoxyl_ts1.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95130240 Electronic state : 2-A Cartesian coordinates (Angs): C -0.815319 -1.310147 -0.655084 C 0.844952 -0.569658 0.355842 O -1.533175 -0.204435 -0.983978 H -0.365603 -1.731877 -1.543500 H -1.239746 -1.955531 0.099626 C 1.570673 0.099952 -0.797269 O 0.266843 0.105059 1.216790 H 1.172450 -1.596019 0.604494 N -2.375956 0.298284 0.060195 O -2.730814 1.403757 -0.164068 O -2.631133 -0.445599 0.948710 C 2.799214 0.852862 -0.275243 H 1.876945 -0.650954 -1.529895 H 0.886823 0.801144 -1.276830 C 3.824049 -0.061004 0.386481 H 3.259915 1.382880 -1.109783 H 2.458726 1.607239 0.435038 H 4.707651 0.498120 0.690263 H 3.414163 -0.536249 1.278260 H 4.145187 -0.849027 -0.297031 Rotational constants (GHz): 3.0117700 0.6180300 0.6142000 Vibrational harmonic frequencies (cm-1): i448.8440 41.9100 46.0641 75.0135 98.2411 119.4392 154.2227 215.8891 251.5605 278.3738 378.1928 415.4972 483.7174 535.8767 598.5612 607.8494 691.9235 756.2527 791.5090 853.6536 865.3802 890.8506 915.4564 973.2943 1023.0912 1068.5017 1114.6158 1144.1193 1173.5321 1229.8646 1256.9284 1287.8293 1350.7501 1369.3929 1379.3198 1388.6557 1417.2231 1466.3369 1477.2898 1492.0279 1504.9526 1509.9329 1596.8923 1818.5457 2932.9639 3055.9505 3057.9697 3071.5837 3105.3011 3118.2216 3129.2569 3137.7412 3153.6074 3284.8982 Zero-point correction (Hartree): 0.157549 1-ONO2-2-pentoxyl_ts1.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95192102 Electronic state : 2-A Cartesian coordinates (Angs): C 0.914987 -0.956449 1.126605 C -0.640633 -1.051164 -0.251059 O 1.396062 0.308427 0.999516 H 0.393496 -1.056153 2.068615 H 1.550509 -1.753269 0.769438 C -1.630699 -0.109400 0.402757 O -0.016801 -0.716346 -1.265371 H -0.802777 -2.126492 -0.045133 N 2.321384 0.494392 -0.078008 O 2.461972 1.640016 -0.335727 O 2.835693 -0.480179 -0.518116 C -2.897369 -0.035827 -0.453643 H -1.884987 -0.458944 1.406262 H -1.178914 0.881041 0.479993 C -3.943501 0.885520 0.158245 H -2.618084 0.311989 -1.448864 H -3.311381 -1.039856 -0.575807 H -4.837072 0.935827 -0.462411 H -4.241306 0.536429 1.147873 H -3.551302 1.897245 0.266252 Rotational constants (GHz): 2.6773100 0.6134700 0.5918300 Vibrational harmonic frequencies (cm-1): i455.2058 34.9140 59.2538 81.0362 96.4717 107.1334 131.0507 233.2276 247.5955 252.0121 353.0002 403.4069 470.4817 533.0585 598.6330 608.3993 690.8817 755.2631 791.8594 859.8901 866.1954 887.8679 923.9877 986.7821 1023.3169 1067.9271 1117.3608 1159.7684 1173.2779 1227.8571 1260.4018 1294.7310 1327.8378 1373.9387 1377.8390 1387.1047 1413.1612 1465.4015 1475.2447 1496.4887 1503.7805 1510.3967 1596.9564 1817.7164 2925.1682 3053.0448 3058.8701 3061.6471 3097.8882 3117.0475 3131.6690 3137.2861 3152.7239 3283.2372 Zero-point correction (Hartree): 0.157334 1-ONO2-2-pentoxyl_ts1.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94909955 Electronic state : 2-A Cartesian coordinates (Angs): C 0.104172 -1.614808 -0.456243 C -1.530435 -0.670287 0.404129 O 1.074426 -0.757443 -0.913111 H 0.371486 -2.237291 0.384951 H -0.385628 -2.062752 -1.308387 C -1.894787 0.444427 -0.559892 O -2.234449 -1.686908 0.492977 H -0.896882 -0.386250 1.261913 N 1.874460 -0.163145 0.086462 O 2.611897 0.651836 -0.357758 O 1.713913 -0.538854 1.207028 C -0.946913 1.640876 -0.646377 H -2.073050 0.003683 -1.542285 H -2.870957 0.792499 -0.205637 C -0.642599 2.290780 0.701858 H -0.018078 1.363429 -1.143946 H -1.415828 2.381152 -1.295988 H -0.089968 3.218982 0.565341 H -1.564094 2.524011 1.237957 H -0.041138 1.649566 1.346917 Rotational constants (GHz): 1.6217300 1.0456500 0.7820000 Vibrational harmonic frequencies (cm-1): i437.1497 21.2041 48.2029 69.9518 94.7363 134.9726 193.1122 237.4573 270.5621 313.0546 342.3798 384.3538 400.8264 531.5611 617.6850 632.6462 724.1164 733.5510 799.9785 824.2055 883.2384 891.3724 909.4054 986.7290 1030.9871 1094.6285 1121.0790 1133.7177 1147.9457 1226.6561 1253.8448 1289.1144 1350.5566 1376.3051 1378.7271 1398.4877 1421.8788 1458.7730 1463.2423 1502.2986 1510.2442 1521.6661 1579.8296 1792.4373 2966.6324 3043.8571 3060.8664 3078.9982 3098.7019 3112.7532 3133.8826 3137.7229 3160.8012 3291.1702 Zero-point correction (Hartree): 0.157611 1-ONO2-2-pentoxyl_ts1.tmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94990498 Electronic state : 2-A Cartesian coordinates (Angs): C 0.241326 -0.838586 0.532126 C -0.731342 0.724867 -0.435352 O 1.345319 -1.058959 -0.228397 H 0.401909 -0.382976 1.498882 H -0.449792 -1.664148 0.432338 C -1.970938 0.938763 0.423751 O 0.202101 1.534541 -0.449390 H -0.866683 0.054733 -1.307002 N 2.443946 -0.179629 0.037636 O 3.240173 -0.202692 -0.835957 O 2.433012 0.394010 1.076875 C -3.221094 0.268743 -0.139055 H -1.786038 0.594388 1.444913 H -2.104032 2.019392 0.486568 C -3.171483 -1.255143 -0.100471 H -4.086063 0.614695 0.427588 H -3.374252 0.603993 -1.167622 H -4.115690 -1.687091 -0.428594 H -2.393406 -1.650727 -0.754779 H -2.977236 -1.611914 0.913209 Rotational constants (GHz): 2.9350900 0.6379000 0.5868700 Vibrational harmonic frequencies (cm-1): i463.7221 42.2531 62.9972 67.9551 107.5670 127.4246 201.3831 228.7611 280.3819 293.2307 352.4894 392.0256 429.2119 521.7950 608.2517 617.7055 693.6134 752.2933 792.2707 832.6208 866.5588 901.8270 945.3176 977.3072 998.3462 1090.5535 1105.4823 1142.8427 1175.3679 1226.8157 1247.8670 1290.8435 1348.9137 1377.3958 1379.9420 1397.2689 1414.2511 1466.8945 1471.2132 1493.8780 1506.5283 1515.3977 1592.6960 1817.7029 2919.4827 3053.4593 3056.0307 3063.8317 3098.8866 3111.4304 3123.7064 3135.4712 3153.1984 3283.8614 Zero-point correction (Hartree): 0.157546 1-ONO2-2-pentoxyl_ts1.tmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95068473 Electronic state : 2-A Cartesian coordinates (Angs): C 0.770684 1.364088 0.709051 C -0.981065 1.392823 -0.397478 O 1.213470 0.088726 0.952919 H 1.395040 1.978368 0.077441 H 0.378037 1.775723 1.627197 C -1.770573 0.246777 0.217069 O -1.276323 2.576866 -0.194739 H -0.404675 1.128351 -1.305514 N 1.945822 -0.510072 -0.098113 O 2.265631 -1.621988 0.159694 O 2.137193 0.149403 -1.072155 C -1.526999 -1.091620 -0.467025 H -1.560138 0.177731 1.287245 H -2.823164 0.527838 0.132633 C -2.378084 -2.203288 0.131832 H -1.743138 -0.991968 -1.533236 H -0.472856 -1.367513 -0.391090 H -2.203281 -3.153037 -0.370951 H -2.151060 -2.335834 1.190156 H -3.439065 -1.965902 0.046455 Rotational constants (GHz): 1.4263300 1.0002000 0.6751500 Vibrational harmonic frequencies (cm-1): i436.7343 34.1162 50.5735 72.7844 82.9042 95.9785 182.8533 201.2609 246.9953 298.8742 326.9761 404.5209 418.3380 515.1407 619.6696 637.4973 710.5353 728.9033 797.7577 831.4134 882.6264 909.7799 929.9960 1014.8852 1031.8003 1075.9410 1127.2048 1146.6292 1152.6215 1225.3544 1254.2558 1285.5090 1326.1561 1376.2561 1379.8567 1397.9375 1415.9171 1462.5977 1469.6082 1490.3221 1503.9914 1509.1346 1586.0264 1795.3936 2923.4310 3055.2194 3061.3356 3065.3370 3085.0505 3104.1733 3130.5237 3140.9277 3163.2036 3294.3399 Zero-point correction (Hartree): 0.157263 1-ONO2-2-pentoxyl_ts1.tmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95194498 Electronic state : 2-A Cartesian coordinates (Angs): C -0.385657 0.244473 -1.041588 C 0.780316 1.031471 0.453140 O -1.229384 -0.709911 -0.532589 H -0.846938 1.150977 -1.403726 H 0.369235 -0.244734 -1.638312 C 1.395622 -0.181281 1.128589 O 1.452464 1.828369 -0.217545 H -0.155058 1.388363 0.924901 N -2.422615 -0.222037 0.053665 O -3.079734 -1.094057 0.513458 O -2.609433 0.954192 0.009336 C 2.778344 -0.557702 0.612382 H 1.456034 0.081111 2.189909 H 0.704294 -1.026451 1.072542 C 2.789225 -1.049369 -0.830724 H 3.432575 0.309886 0.700218 H 3.184543 -1.332268 1.264132 H 3.773610 -1.426588 -1.104325 H 2.073408 -1.862015 -0.975966 H 2.548186 -0.238320 -1.517101 Rotational constants (GHz): 2.4133700 0.6830700 0.6263900 Vibrational harmonic frequencies (cm-1): i439.2163 22.2626 62.6263 72.5521 112.3415 133.6812 198.5922 245.8272 308.7796 311.4456 327.8495 382.9420 410.4104 606.4668 621.0685 659.3937 715.4651 785.3230 797.7180 804.0570 856.0575 882.1868 919.7113 981.4495 1026.0666 1069.7502 1117.1331 1135.8419 1152.4008 1224.4636 1248.2520 1299.7778 1363.6085 1375.6266 1377.2522 1392.2266 1407.4879 1459.2451 1467.3205 1487.0052 1503.1560 1523.0498 1588.0769 1798.1029 2924.5751 3045.5099 3052.0427 3073.1956 3083.5014 3109.8474 3127.1873 3140.9262 3169.3546 3300.1982 Zero-point correction (Hartree): 0.157787 1-ONO2-2-pentoxyl_ts1.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95159245 Electronic state : 2-A Cartesian coordinates (Angs): C 0.599697 0.470802 1.024569 C -0.765407 0.740906 -0.492605 O 1.468417 -0.545366 0.719953 H 1.017306 1.464907 1.074241 H -0.070301 0.134901 1.802923 C -1.356507 -0.651354 -0.622899 O -1.389953 1.687141 0.006676 H 0.063261 0.956063 -1.193581 N 2.563584 -0.185219 -0.103651 O 3.248651 -1.116563 -0.362153 O 2.654875 0.960926 -0.416216 C -2.513767 -0.925125 0.332105 H -1.699750 -0.735038 -1.660464 H -0.555690 -1.385862 -0.517129 C -3.827091 -0.306919 -0.134924 H -2.634539 -2.003366 0.441793 H -2.264322 -0.534384 1.321654 H -4.630226 -0.512502 0.571767 H -3.728204 0.771761 -0.237332 H -4.120101 -0.718910 -1.101870 Rotational constants (GHz): 2.9775600 0.6026700 0.5533300 Vibrational harmonic frequencies (cm-1): i436.0375 31.2510 57.4627 62.9736 92.2351 120.3463 196.7040 208.0587 276.5825 322.5390 334.6562 388.0855 405.7985 594.0082 618.8906 651.8748 720.1473 789.6956 797.5577 841.2704 845.7925 881.0990 913.1632 970.8608 1023.5688 1072.1095 1115.7490 1139.0030 1151.2623 1222.6527 1240.7494 1300.1495 1368.0691 1373.8791 1374.9494 1385.8970 1412.3358 1459.0999 1472.1821 1483.8656 1503.0441 1514.2361 1591.3730 1799.2107 2931.5852 3038.5212 3059.3234 3064.6076 3094.4199 3100.6644 3129.4311 3156.4504 3164.4333 3294.9594 Zero-point correction (Hartree): 0.157555 1-ONO2-2-pentoxyl_ts1.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17861687 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.07959466 T1 diagnostic: 0.028156 E(MP2/Aug-CC-pVTZ) (Hartree): -551.02717191 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05126526 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.04915886 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06773236 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03820595 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01302627 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95290127 Electronic state : 2-A Cartesian coordinates (Angs): C 0.658587 1.016991 0.967317 C -0.714877 1.380036 -0.542112 O 1.151734 -0.262284 0.921001 H 1.359036 1.809041 0.745364 H 0.016688 1.107439 1.830516 C -1.283894 -0.003763 -0.783881 O -1.360212 2.264837 0.039345 H 0.092531 1.674560 -1.235080 N 2.114597 -0.501447 -0.084785 O 2.477703 -1.629357 -0.097732 O 2.426814 0.425228 -0.767788 C -2.166815 -0.523832 0.339700 H -1.869909 0.083521 -1.706094 H -0.477086 -0.705742 -1.010222 C -2.828673 -1.846746 -0.022294 H -1.564758 -0.653063 1.242361 H -2.918467 0.230405 0.571303 H -3.451793 -2.213901 0.791808 H -3.460911 -1.735210 -0.904043 H -2.081796 -2.610437 -0.243402 Rotational constants (GHz): 1.7271800 0.8503400 0.6582900 Vibrational harmonic frequencies (cm-1): i439.1966 24.5664 57.2790 74.4170 88.0237 109.7444 190.1380 224.6578 256.2887 305.8337 335.1324 370.2074 405.4766 599.3210 620.1541 670.3299 732.1849 740.6595 798.7582 845.9390 865.4387 884.8110 924.8471 978.2530 1023.7836 1070.7702 1121.3707 1142.3987 1151.8821 1226.3893 1252.5007 1302.0397 1332.7243 1375.5754 1380.5582 1398.0847 1416.4771 1462.2687 1471.2249 1495.1742 1505.2883 1510.3241 1583.6977 1794.1843 2955.1616 3038.2168 3058.2301 3065.6358 3081.0248 3109.3928 3130.6971 3136.2908 3163.6854 3293.5933 Zero-point correction (Hartree): 0.157538 1-ONO2-2-pentoxyl_ts1.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95201403 Electronic state : 2-A Cartesian coordinates (Angs): C 0.888460 1.094135 0.770869 C -0.874192 0.630163 -0.232333 O 1.681011 -0.015611 0.904828 H 1.256378 1.878181 0.126772 H 0.466605 1.344040 1.733408 C -1.399045 -0.500948 0.622793 O -1.390661 1.753996 -0.231101 H -0.293861 0.306090 -1.119168 N 2.487732 -0.326948 -0.217083 O 3.114277 -1.318785 -0.050852 O 2.438136 0.417851 -1.145827 C -2.518827 -1.237584 -0.125790 H -0.591963 -1.198956 0.850656 H -1.782643 -0.084230 1.556199 C -3.769422 -0.390168 -0.318193 H -2.139231 -1.571099 -1.095271 H -2.764526 -2.141249 0.433691 H -4.540358 -0.951262 -0.844750 H -4.174502 -0.079092 0.645338 H -3.553965 0.513017 -0.887761 Rotational constants (GHz): 2.5430900 0.6095800 0.5569700 Vibrational harmonic frequencies (cm-1): i414.3408 33.4734 40.1865 58.9461 88.6070 109.8597 152.7571 209.2159 267.3061 314.4595 337.9314 391.2362 450.0371 497.2981 609.5612 622.0475 714.0391 776.3171 796.7513 843.8843 880.9258 907.2544 913.0894 969.0363 1029.4846 1074.5244 1105.8439 1149.4910 1160.4089 1221.8376 1247.3632 1284.2040 1349.5263 1369.9434 1374.9617 1385.4363 1423.1192 1459.7636 1475.1163 1492.0428 1502.6791 1507.5011 1596.5594 1797.9533 2916.4064 3052.8989 3063.7038 3065.0469 3094.6870 3120.4021 3132.8528 3143.0612 3164.4725 3297.0753 Zero-point correction (Hartree): 0.157291 1-ONO2-2-pentoxyl_ts1.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95128011 Electronic state : 2-A Cartesian coordinates (Angs): C -0.943011 1.378668 -0.355439 C 0.935353 0.802003 0.338138 O -1.636422 0.305695 -0.850220 H -1.328991 1.833023 0.544593 H -0.627938 2.003400 -1.178168 C 1.426543 -0.012926 -0.840223 O 1.401585 1.919817 0.587083 H 0.449967 0.230479 1.151070 N -2.295719 -0.491387 0.116335 O -2.836687 -1.425225 -0.372717 O -2.228098 -0.135984 1.251948 C 2.822656 -0.574879 -0.545625 H 0.731748 -0.830310 -1.046045 H 1.470327 0.636323 -1.716001 C 2.846767 -1.526454 0.645144 H 3.180490 -1.090961 -1.437304 H 3.498499 0.262756 -0.367822 H 3.837526 -1.957836 0.778975 H 2.584955 -1.013495 1.570872 H 2.140580 -2.346566 0.504756 Rotational constants (GHz): 1.9776300 0.6973800 0.6116500 Vibrational harmonic frequencies (cm-1): i412.2268 21.9047 36.5937 60.3206 92.1941 107.8587 152.1954 201.5743 273.4198 311.7600 339.9200 401.1901 443.5519 524.9355 615.7242 622.4580 713.9271 756.0914 796.9760 859.1596 881.9733 890.5582 920.3461 977.5148 1029.9372 1069.6874 1116.2571 1143.1092 1153.1648 1222.7009 1255.7329 1285.8234 1350.1560 1368.7016 1375.9917 1391.0286 1418.2435 1464.0824 1474.1522 1493.1733 1504.7122 1510.7263 1599.1410 1797.5246 2936.7326 3058.9757 3060.5226 3070.7163 3104.1468 3116.2038 3130.0781 3138.2989 3163.9651 3296.3543 Zero-point correction (Hartree): 0.157426 1-ONO2-2-pentoxyl_ts1.tmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95215243 Electronic state : 2-A Cartesian coordinates (Angs): C 0.999917 1.042629 0.860393 C -0.716937 1.056024 -0.315979 O 1.540718 -0.214905 0.919358 H 1.574773 1.794469 0.341405 H 0.546234 1.276155 1.812433 C -1.520657 -0.041540 0.343187 O -1.022865 2.247609 -0.196852 H -0.121418 0.738261 -1.194307 N 2.372109 -0.572170 -0.170184 O 2.770342 -1.684305 -0.077872 O 2.559993 0.256633 -1.005445 C -2.748195 -0.356897 -0.516192 H -0.913420 -0.941904 0.461034 H -1.838490 0.299161 1.330629 C -3.590657 -1.473309 0.085374 H -3.341078 0.552851 -0.620631 H -2.422444 -0.637352 -1.520880 H -4.462906 -1.686039 -0.531131 H -3.011173 -2.392662 0.177512 H -3.941178 -1.199458 1.081024 Rotational constants (GHz): 1.9482600 0.6504600 0.5474800 Vibrational harmonic frequencies (cm-1): i414.3561 26.2268 51.3638 65.5473 91.9795 104.0874 126.4297 210.1160 251.6590 306.1083 342.8781 384.3817 419.3643 519.7052 615.3535 621.8439 714.8149 754.3234 796.9304 865.7515 881.8036 892.5160 925.7657 991.7147 1032.2738 1067.9496 1118.5748 1151.5528 1161.9913 1222.1025 1260.0002 1297.2399 1329.4385 1374.0860 1376.3253 1387.7174 1414.4814 1462.4867 1475.7138 1497.2667 1504.0417 1511.3010 1599.2978 1798.2883 2921.1067 3053.9793 3059.8515 3063.4908 3095.1341 3116.1235 3131.5265 3137.1431 3164.9363 3297.4369 Zero-point correction (Hartree): 0.157293 1-ONO2-2-pentoxyl_ts1.tpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94944794 Electronic state : 2-A Cartesian coordinates (Angs): C -0.227458 -1.079638 0.944229 C 1.299365 -0.960946 -0.449257 O -1.049277 0.019640 0.937469 H -0.667178 -2.007382 0.611314 H 0.363496 -1.065650 1.849490 C 2.254769 0.063109 0.134267 O 1.600482 -2.162605 -0.470363 H 0.570000 -0.582496 -1.188637 N -2.040967 0.029502 -0.071697 O -2.698383 1.015340 -0.037466 O -2.085283 -0.912891 -0.799255 C 1.689516 1.437005 0.486687 H 2.746837 -0.399321 0.991163 H 3.026584 0.185033 -0.634017 C 1.002631 2.139792 -0.680051 H 0.997963 1.361156 1.326847 H 2.517665 2.055236 0.835669 H 0.728077 3.158915 -0.412885 H 1.661561 2.184639 -1.548693 H 0.088509 1.631545 -0.986701 Rotational constants (GHz): 1.6836800 0.9689900 0.7246200 Vibrational harmonic frequencies (cm-1): i431.2783 26.6388 60.4327 73.5327 89.9168 136.3279 175.7230 231.0877 279.4424 318.2092 333.0477 391.6086 410.0496 526.3100 610.9293 622.1201 721.3990 735.5203 797.0200 830.6226 881.6200 891.7525 904.3973 979.7323 1028.9004 1093.4186 1118.4607 1141.6711 1150.0972 1230.0153 1252.8941 1288.6405 1345.0794 1375.8356 1378.0486 1389.7588 1418.6685 1462.9228 1465.7077 1495.9748 1504.7999 1513.9909 1581.5142 1796.3356 2944.4872 3038.7727 3062.2785 3072.9623 3099.7183 3106.4000 3129.8857 3138.6613 3160.0601 3291.8553 Zero-point correction (Hartree): 0.157433 1-ONO2-2-pentoxyl_ts1.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95004414 Electronic state : 2-A Cartesian coordinates (Angs): C 0.620881 0.749885 1.044139 C -0.722718 1.351547 -0.410057 O 1.117802 -0.506195 0.807827 H 1.322065 1.565991 0.959143 H -0.046342 0.707047 1.893841 C -1.980722 0.564542 -0.096535 O -0.660527 2.570924 -0.209587 H -0.066241 0.895155 -1.177975 N 2.175712 -0.571928 -0.131011 O 2.532669 -1.686455 -0.318524 O 2.556334 0.457776 -0.593208 C -1.832507 -0.951104 -0.069263 H -2.407520 0.947131 0.832605 H -2.683086 0.840836 -0.891112 C -3.185027 -1.652052 -0.097388 H -1.232533 -1.273892 -0.924937 H -1.283480 -1.261447 0.820604 H -3.072947 -2.734263 -0.054372 H -3.798422 -1.343542 0.750123 H -3.731150 -1.404827 -1.008281 Rotational constants (GHz): 1.6699900 0.8146600 0.6060400 Vibrational harmonic frequencies (cm-1): i432.5710 29.8754 54.9521 73.5368 85.9049 112.4378 152.2207 221.2434 255.7466 299.7379 332.8457 401.5058 411.5642 512.3838 611.7844 620.7429 715.6277 737.9178 797.2700 833.6382 880.5162 902.9656 924.2641 994.8100 1044.6640 1080.8511 1127.7739 1147.6183 1162.0139 1231.7572 1256.5221 1285.8086 1332.8730 1364.9968 1378.3218 1398.3111 1417.0841 1462.8414 1467.8490 1493.4191 1505.0625 1510.3090 1584.5407 1797.9056 2909.6729 3037.5224 3050.9967 3060.9199 3090.3031 3105.7404 3129.0059 3140.0206 3159.8032 3292.2834 Zero-point correction (Hartree): 0.157171 1-ONO2-2-pentoxyl_ts1.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94957569 Electronic state : 2-A Cartesian coordinates (Angs): C 0.592368 1.569394 -0.377709 C -1.380645 1.055761 -0.204328 O 1.368994 0.553237 -0.877366 H 0.479326 2.330827 -1.135298 H 0.799847 1.871151 0.638595 C -1.384006 -0.056544 0.834420 O -1.814325 2.188342 0.050985 H -1.357282 0.710824 -1.257569 N 1.976692 -0.298061 0.077517 O 2.551956 -1.196830 -0.437001 O 1.843054 -0.017209 1.227462 C -1.092867 -1.433855 0.241884 H -0.690076 0.200224 1.634523 H -2.381925 -0.045736 1.280512 C -2.301458 -2.009662 -0.489336 H -0.254508 -1.374761 -0.457495 H -0.783865 -2.114578 1.035174 H -2.069938 -2.969467 -0.948377 H -3.131719 -2.155562 0.202275 H -2.644486 -1.337384 -1.277193 Rotational constants (GHz): 1.5984100 0.9700200 0.7151700 Vibrational harmonic frequencies (cm-1): i441.4619 42.8735 69.8695 83.6207 95.9049 125.3779 166.0098 214.2014 281.4292 333.9182 348.6294 374.7442 409.3337 536.5773 617.8776 623.6149 725.7312 761.0583 795.4466 814.8253 881.0630 912.6757 922.7625 990.1034 1034.3837 1087.0513 1126.4566 1135.7199 1154.1138 1225.1482 1245.5940 1295.4448 1343.9435 1374.8267 1381.5304 1387.2364 1416.7459 1459.1649 1473.3431 1493.1789 1505.0410 1507.9837 1576.2127 1798.2993 2906.3178 3060.0127 3061.9716 3068.1522 3102.4199 3118.6229 3129.0402 3140.9122 3162.7422 3290.8691 Zero-point correction (Hartree): 0.157627 1-ONO2-2-pentoxyl_ts1.ttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95058945 Electronic state : 2-A Cartesian coordinates (Angs): C 0.311206 -1.751320 -0.003147 C 1.875002 -0.463447 -0.308622 O -0.846075 -1.364585 -0.633187 H 0.722343 -2.606841 -0.518345 H 0.286362 -1.755110 1.076767 C 1.401689 0.840938 0.312365 O 2.749424 -1.161276 0.225138 H 1.713918 -0.541984 -1.402445 N -1.728447 -0.555439 0.122560 O -2.648665 -0.182628 -0.524026 O -1.451535 -0.358610 1.264671 C 0.516349 1.672174 -0.609698 H 0.901286 0.632812 1.259621 H 2.305843 1.400061 0.566129 C -0.139012 2.836287 0.120921 H 1.120214 2.044427 -1.440186 H -0.252457 1.048221 -1.071286 H -0.738830 3.444502 -0.554115 H -0.790185 2.471288 0.916765 H 0.614037 3.479705 0.577493 Rotational constants (GHz): 1.4938600 1.1051100 0.7359000 Vibrational harmonic frequencies (cm-1): i440.4834 32.3211 61.5548 86.3616 122.7361 154.8980 187.0857 210.6587 266.6103 299.2329 335.5648 402.3617 414.1160 517.6127 618.0811 628.2238 724.8647 738.3337 795.7880 832.2414 880.8279 906.8066 931.0953 1015.8821 1042.1742 1077.2348 1129.4495 1149.3823 1153.0009 1229.3820 1251.4032 1285.5625 1321.8055 1370.0029 1379.7383 1394.8809 1418.1852 1462.5808 1476.5599 1500.7811 1504.3699 1521.8630 1576.0412 1796.3569 2908.7308 3058.1647 3062.6621 3066.5558 3089.3781 3110.8207 3126.9942 3139.7253 3163.8045 3292.2731 Zero-point correction (Hartree): 0.157702 1-ONO2-2-pentoxyl_ts1.ttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95129924 Electronic state : 2-A Cartesian coordinates (Angs): C -0.406513 1.025417 -0.891752 C 1.128816 1.241272 0.426042 O -1.585373 0.971193 -0.191243 H -0.317825 1.983938 -1.381949 H -0.131530 0.129370 -1.427857 C 1.220116 -0.083689 1.164588 O 2.018075 1.620087 -0.353030 H 0.505590 1.999576 0.935595 N -2.137852 -0.316732 0.019061 O -3.082309 -0.279868 0.732751 O -1.613556 -1.235865 -0.529589 C 2.233532 -1.058471 0.578240 H 1.508143 0.177601 2.188131 H 0.230510 -0.540318 1.248641 C 1.882150 -1.557751 -0.818740 H 3.207207 -0.568820 0.550647 H 2.321160 -1.906850 1.258217 H 2.586489 -2.323092 -1.141860 H 0.882535 -1.995004 -0.842120 H 1.929379 -0.744318 -1.542253 Rotational constants (GHz): 1.9993000 0.8379400 0.7124300 Vibrational harmonic frequencies (cm-1): i450.4177 39.9540 73.4545 81.9154 120.2336 129.9601 190.3761 242.0086 292.8433 301.0342 342.3399 378.5754 403.0206 607.0776 619.1160 658.0022 716.5135 782.3471 793.7587 806.1301 857.8522 878.7523 919.3407 983.6542 1029.1193 1068.1293 1120.5544 1134.7727 1154.2660 1224.6143 1243.3538 1299.3457 1359.6170 1373.5097 1378.5477 1390.5482 1410.0594 1459.6637 1465.9895 1486.9472 1503.7343 1523.7829 1580.8178 1797.4115 2926.8433 3046.1783 3062.2123 3073.6581 3085.1704 3112.1595 3133.0749 3140.9281 3166.6554 3297.1656 Zero-point correction (Hartree): 0.157802 1-ONO2-2-pentoxyl_ts1.ttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95178952 Electronic state : 2-A Cartesian coordinates (Angs): C -0.690657 1.333229 -0.613070 C 1.011371 1.217559 0.530459 O -1.773932 0.898211 0.103383 H -0.730857 2.407550 -0.715397 H -0.407330 0.733928 -1.465195 C 1.047963 -0.244397 0.933121 O 1.795885 1.700813 -0.298885 H 0.544724 1.881692 1.281896 N -2.130737 -0.463811 -0.074217 O -2.997025 -0.791485 0.664694 O -1.545551 -1.078700 -0.909620 C 1.624201 -1.174807 -0.129627 H 1.665718 -0.282414 1.838171 H 0.051519 -0.549160 1.260198 C 3.148698 -1.166238 -0.157106 H 1.263056 -2.187309 0.053562 H 1.240188 -0.882651 -1.109055 H 3.529299 -1.828302 -0.933946 H 3.523105 -0.162469 -0.348113 H 3.551262 -1.506972 0.798158 Rotational constants (GHz): 2.1293600 0.8067700 0.6669900 Vibrational harmonic frequencies (cm-1): i433.9312 44.6449 75.6965 78.6294 98.0801 125.7918 194.4283 212.0377 272.9485 321.8996 335.6549 400.0670 409.5096 585.2717 617.6919 649.3972 721.3686 786.6411 792.9887 844.8492 847.3763 877.3374 917.9348 974.6963 1024.5722 1071.9216 1112.8673 1139.0867 1155.3649 1225.3709 1233.5574 1295.8927 1363.7237 1368.5188 1376.7026 1384.9948 1412.5137 1464.7144 1473.2801 1484.4084 1503.4411 1514.7532 1589.3422 1798.7441 2929.9931 3036.6718 3062.4431 3070.2344 3093.7512 3105.0187 3129.3020 3154.3835 3167.8635 3296.4006 Zero-point correction (Hartree): 0.157706 1-ONO2-2-pentoxyl_ts1.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95319549 Electronic state : 2-A Cartesian coordinates (Angs): C 0.651247 -1.470936 -0.575866 C -1.085768 -1.438796 0.522054 O 1.673886 -0.930537 0.159089 H 0.773498 -2.542313 -0.633582 H 0.354833 -0.926356 -1.459649 C -1.272219 0.035140 0.817256 O -1.813712 -2.046754 -0.275274 H -0.569771 -2.003747 1.320773 N 1.934919 0.446386 -0.053357 O 2.743362 0.864042 0.705391 O 1.340295 0.987891 -0.932602 C -1.872290 0.829698 -0.331557 H -1.938618 0.079292 1.686703 H -0.329278 0.469042 1.162080 C -1.969349 2.312908 -0.001729 H -1.264356 0.692189 -1.227644 H -2.854639 0.420254 -0.564848 H -2.419657 2.872132 -0.820392 H -2.576629 2.476243 0.889762 H -0.980191 2.733338 0.186518 Rotational constants (GHz): 1.5862700 0.9953900 0.6996300 Vibrational harmonic frequencies (cm-1): i436.9914 40.1055 69.2065 75.5534 113.9011 131.0537 195.7673 210.6793 262.4686 303.4803 351.8159 359.6488 400.1331 588.7337 618.4191 668.8717 728.4245 746.1070 793.0482 838.3480 865.5740 879.1589 921.3458 977.9913 1023.3280 1068.6431 1122.2516 1143.0750 1154.7426 1218.8091 1245.0108 1305.4994 1321.3201 1367.9536 1377.2370 1396.7178 1416.2167 1459.5104 1474.0618 1492.8827 1504.5084 1510.1737 1589.2236 1796.8105 2931.6909 3036.0284 3056.9447 3076.3578 3077.7973 3109.1368 3130.6586 3137.0001 3168.6036 3297.2959 Zero-point correction (Hartree): 0.157534 1-ONO2-2-pentoxyl_ts1.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95179916 Electronic state : 2-A Cartesian coordinates (Angs): C 0.942437 1.472668 0.012096 C -1.010635 0.910006 -0.402288 O 1.826907 0.646476 -0.627521 H 0.927881 2.436859 -0.473910 H 0.927086 1.421577 1.090170 C -1.000264 -0.551239 -0.014020 O -1.586900 1.771875 0.273849 H -0.848817 1.091302 -1.483068 N 2.299850 -0.458692 0.127100 O 2.954441 -1.193555 -0.532914 O 1.999195 -0.504661 1.278149 C -2.310710 -1.212603 -0.467137 H -0.164542 -1.055481 -0.503671 H -0.886826 -0.636769 1.067829 C -3.527700 -0.729315 0.309852 H -2.450458 -1.029744 -1.535957 H -2.201766 -2.291922 -0.352684 H -4.430877 -1.229526 -0.037436 H -3.411659 -0.939015 1.373669 H -3.666890 0.345378 0.201842 Rotational constants (GHz): 2.2672200 0.6909600 0.5965900 Vibrational harmonic frequencies (cm-1): i412.6294 40.7981 53.7066 66.8186 88.9439 117.6401 149.9756 216.4081 267.2700 307.1651 344.7101 398.0777 444.4155 501.2249 609.7220 618.5664 714.7442 780.1184 792.3334 852.7282 877.5248 910.9671 919.5551 974.0189 1033.1973 1074.8424 1103.6720 1155.0489 1158.3539 1221.1948 1248.3312 1283.8330 1348.3453 1369.6912 1374.9552 1386.7884 1422.3749 1460.0500 1470.6813 1492.0881 1502.1629 1508.2121 1594.5961 1800.0365 2919.2491 3052.8145 3062.2775 3066.5941 3095.5907 3121.8464 3134.0736 3145.9676 3168.5812 3299.0993 Zero-point correction (Hartree): 0.157471 1-ONO2-2-pentoxyl_ts1.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95125880 Electronic state : 2-A Cartesian coordinates (Angs): C 0.952250 1.464814 -0.271405 C -1.062536 0.965908 -0.250730 O 1.671446 0.450506 -0.843655 H 0.897223 2.302756 -0.950271 H 1.118390 1.642231 0.780350 C -1.035253 -0.342020 0.513794 O -1.518320 1.998610 0.254182 H -1.033022 0.871898 -1.352373 N 2.221761 -0.504138 0.051277 O 2.700966 -1.421385 -0.525499 O 2.144592 -0.271080 1.216186 C -2.456707 -0.904060 0.640803 H -0.403445 -1.065818 -0.009055 H -0.620907 -0.160769 1.505813 C -3.100719 -1.221229 -0.703969 H -2.415543 -1.805930 1.252520 H -3.062519 -0.176664 1.182766 H -4.076727 -1.684392 -0.568015 H -3.246228 -0.319290 -1.299019 H -2.481233 -1.908741 -1.282327 Rotational constants (GHz): 1.9617000 0.7360200 0.6260500 Vibrational harmonic frequencies (cm-1): i412.4945 41.5487 46.4042 72.4264 82.0661 110.5313 148.5768 199.9902 272.2633 293.3716 354.4224 401.2655 446.5946 526.6926 609.2585 617.8579 708.8615 757.8391 793.0286 863.9017 877.9543 892.7774 926.2652 981.1904 1033.4641 1069.2906 1116.4613 1142.9786 1157.2478 1219.7069 1256.6631 1285.3374 1350.5928 1367.5961 1375.7234 1388.5959 1417.5494 1463.3631 1472.4200 1493.0099 1504.0203 1510.6813 1599.8127 1800.8142 2931.7957 3050.5637 3059.3339 3072.1138 3106.3002 3119.4247 3130.4007 3138.4623 3166.6305 3297.4407 Zero-point correction (Hartree): 0.157474 1-ONO2-2-pentoxyl_ts1.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95209953 Electronic state : 2-A Cartesian coordinates (Angs): C 1.164109 1.477418 0.040549 C -0.873656 1.346116 -0.329935 O 1.829474 0.495751 -0.643172 H 1.343892 2.434039 -0.426952 H 1.166426 1.403026 1.117418 C -1.165473 -0.083661 0.066343 O -1.251180 2.302290 0.357248 H -0.689500 1.496681 -1.411409 N 2.071956 -0.704867 0.073919 O 2.525624 -1.548864 -0.623126 O 1.808239 -0.712090 1.234835 C -2.623595 -0.410014 -0.270171 H -0.511143 -0.770364 -0.477808 H -0.993832 -0.203998 1.137169 C -2.977568 -1.849586 0.076007 H -3.265148 0.282840 0.275781 H -2.797484 -0.229058 -1.333781 H -4.017935 -2.068023 -0.160838 H -2.352059 -2.549644 -0.479144 H -2.827068 -2.039748 1.139095 Rotational constants (GHz): 1.6437000 0.8052300 0.6052600 Vibrational harmonic frequencies (cm-1): i414.9346 40.3943 62.1319 81.6324 99.0814 101.5173 126.9520 213.7685 251.1855 300.6582 341.5139 400.6688 411.0739 522.7222 614.9106 619.0720 713.3116 758.6959 793.0815 871.6628 878.4504 897.4143 930.4227 993.8801 1035.0337 1069.4766 1116.9791 1155.0152 1161.5504 1223.0833 1262.0187 1299.8541 1334.2390 1372.1492 1377.2014 1388.5854 1414.2131 1464.4156 1474.2474 1495.8264 1503.8560 1509.6769 1598.3766 1800.4258 2922.7064 3050.2942 3057.6941 3061.3050 3096.5489 3117.3924 3131.4122 3137.5547 3168.0274 3298.8935 Zero-point correction (Hartree): 0.157472 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-2-pentoxyl_ts2.tptp 1.452e+43 0.00 0.00 1.452e+43 13.7 1-ONO2-2-pentoxyl_ts2.tmtp 1.419e+43 0.02 0.02 1.374e+43 13 1-ONO2-2-pentoxyl_ts2.tmtt 3.398e+43 0.68 0.68 1.071e+43 10.1 1-ONO2-2-pentoxyl_ts2.tptt 4.031e+43 0.85 0.85 9.611e+42 9.08 1-ONO2-2-pentoxyl_ts2.tptm 2.225e+43 0.52 0.52 9.253e+42 8.74 1-ONO2-2-pentoxyl_ts2.tmtm 1.947e+43 0.47 0.47 8.763e+42 8.28 1-ONO2-2-pentoxyl_ts2.tmpt 1.947e+43 1.02 1.02 3.454e+42 3.26 1-ONO2-2-pentoxyl_ts2.tppt 1.739e+43 0.96 0.96 3.450e+42 3.26 1-ONO2-2-pentoxyl_ts2.pttp 6.643e+42 0.45 0.45 3.114e+42 2.94 1-ONO2-2-pentoxyl_ts2.tppp 7.462e+42 0.52 0.52 3.081e+42 2.91 1-ONO2-2-pentoxyl_ts2.tttp 1.061e+43 0.75 0.75 3.007e+42 2.84 1-ONO2-2-pentoxyl_ts2.tmpp 7.117e+42 0.63 0.63 2.477e+42 2.34 1-ONO2-2-pentoxyl_ts2.pttm 9.589e+42 1.01 1.01 1.740e+42 1.64 1-ONO2-2-pentoxyl_ts2.pttt 1.670e+43 1.36 1.36 1.668e+42 1.58 1-ONO2-2-pentoxyl_ts2.tttt 1.939e+43 1.52 1.52 1.484e+42 1.4 1-ONO2-2-pentoxyl_ts2.tttm 1.072e+43 1.24 1.24 1.326e+42 1.25 1-ONO2-2-pentoxyl_ts2.tppm 1.021e+43 1.26 1.26 1.206e+42 1.14 1-ONO2-2-pentoxyl_ts2.tmpm 6.697e+42 1.09 1.09 1.058e+42 1 1-ONO2-2-pentoxyl_ts2.mttp 1.078e+43 1.44 1.44 9.423e+41 0.89 1-ONO2-2-pentoxyl_ts2.ttpt 1.435e+43 1.64 1.64 8.942e+41 0.845 1-ONO2-2-pentoxyl_ts2.tmmt 1.782e+43 1.79 1.79 8.680e+41 0.82 1-ONO2-2-pentoxyl_ts2.ttpp 8.232e+42 1.36 1.36 8.310e+41 0.785 1-ONO2-2-pentoxyl_ts2.pptp 1.300e+43 1.75 1.75 6.736e+41 0.637 1-ONO2-2-pentoxyl_ts2.tpmt 2.252e+43 2.12 2.12 6.243e+41 0.59 1-ONO2-2-pentoxyl_ts2.tpmm 1.486e+43 1.92 1.92 5.820e+41 0.55 1-ONO2-2-pentoxyl_ts2.mptp 1.685e+43 2.01 2.01 5.673e+41 0.536 1-ONO2-2-pentoxyl_ts2.ptpp 3.484e+42 1.12 1.12 5.245e+41 0.496 1-ONO2-2-pentoxyl_ts2.mmmt 1.817e+43 2.14 2.14 4.910e+41 0.464 1-ONO2-2-pentoxyl_ts2.mttt 2.097e+43 2.22 2.22 4.906e+41 0.464 1-ONO2-2-pentoxyl_ts2.mttm 1.197e+43 1.93 1.93 4.596e+41 0.434 1-ONO2-2-pentoxyl_ts2.ptpt 9.714e+42 1.90 1.90 3.946e+41 0.373 1-ONO2-2-pentoxyl_ts2.pptt 3.521e+43 2.72 2.72 3.546e+41 0.335 1-ONO2-2-pentoxyl_ts2.pptm 1.797e+43 2.37 2.37 3.260e+41 0.308 1-ONO2-2-pentoxyl_ts2.ptmt 1.617e+43 2.35 2.35 3.076e+41 0.291 1-ONO2-2-pentoxyl_ts2.ptmm 1.111e+43 2.21 2.21 2.657e+41 0.251 1-ONO2-2-pentoxyl_ts2.mptt 4.241e+43 3.02 3.02 2.574e+41 0.243 1-ONO2-2-pentoxyl_ts2.tmmm 5.066e+42 1.78 1.78 2.504e+41 0.237 1-ONO2-2-pentoxyl_ts2.mptm 2.051e+43 2.65 2.65 2.323e+41 0.219 1-ONO2-2-pentoxyl_ts2.mtpt 1.705e+43 2.70 2.70 1.777e+41 0.168 1-ONO2-2-pentoxyl_ts2.mtpp 9.404e+42 2.41 2.41 1.616e+41 0.153 1-ONO2-2-pentoxyl_ts2.mmtp 3.126e+43 3.17 3.17 1.491e+41 0.141 1-ONO2-2-pentoxyl_ts2.mmtt 1.275e+44 4.13 4.13 1.198e+41 0.113 1-ONO2-2-pentoxyl_ts2.mtmt 2.886e+43 3.28 3.28 1.132e+41 0.107 1-ONO2-2-pentoxyl_ts2.mmtm 5.272e+43 3.70 3.70 1.013e+41 0.0958 1-ONO2-2-pentoxyl_ts2.mppt 3.139e+43 3.42 3.42 9.741e+40 0.092 1-ONO2-2-pentoxyl_ts2.ptpm 6.060e+42 2.45 2.45 9.597e+40 0.0907 1-ONO2-2-pentoxyl_ts2.ppmt 2.015e+43 3.26 3.26 8.165e+40 0.0772 1-ONO2-2-pentoxyl_ts2.pppt 2.867e+43 3.49 3.49 7.847e+40 0.0742 1-ONO2-2-pentoxyl_ts2.tmmp 8.086e+42 2.75 2.75 7.833e+40 0.074 1-ONO2-2-pentoxyl_ts2.ppmm 1.044e+43 2.96 2.96 7.071e+40 0.0668 1-ONO2-2-pentoxyl_ts2.mppp 1.287e+43 3.15 3.15 6.352e+40 0.06 1-ONO2-2-pentoxyl_ts2.pppp 1.045e+43 3.08 3.08 5.799e+40 0.0548 1-ONO2-2-pentoxyl_ts2.ptmp 6.318e+42 2.86 2.86 5.058e+40 0.0478 1-ONO2-2-pentoxyl_ts2.mppm 1.730e+43 3.46 3.46 5.023e+40 0.0475 1-ONO2-2-pentoxyl_ts2.mpmt 4.126e+43 3.99 3.99 4.853e+40 0.0459 1-ONO2-2-pentoxyl_ts2.mtpm 1.138e+43 3.28 3.28 4.476e+40 0.0423 1-ONO2-2-pentoxyl_ts2.mtmm 9.277e+42 3.26 3.26 3.804e+40 0.0359 1-ONO2-2-pentoxyl_ts2.mpmm 2.025e+43 3.96 3.96 2.522e+40 0.0238 1-ONO2-2-pentoxyl_ts2.pmmm 3.338e+42 2.91 2.91 2.438e+40 0.023 1-ONO2-2-pentoxyl_ts2.ttpm 1.465e+43 3.95 3.95 1.854e+40 0.0175 1-ONO2-2-pentoxyl_ts2.mmpp 2.558e+43 4.30 4.30 1.794e+40 0.017 1-ONO2-2-pentoxyl_ts2.ppmp 1.510e+43 4.01 4.01 1.744e+40 0.0165 1-ONO2-2-pentoxyl_ts2.mtmp 1.474e+43 4.16 4.16 1.317e+40 0.0124 1-ONO2-2-pentoxyl_ts2.mmpm 7.774e+42 3.91 3.91 1.051e+40 0.00993 1-ONO2-2-pentoxyl_ts2.pppm 8.444e+42 3.99 3.99 1.005e+40 0.0095 1-ONO2-2-pentoxyl_ts2.mpmp 1.938e+43 4.68 4.68 7.156e+39 0.00676 1-ONO2-2-pentoxyl_ts2.mmmp 2.943e+43 5.87 5.87 1.466e+39 0.00139 Total 1.058e+44 100 1-ONO2-2-pentoxyl_ts2.mmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94479227 Electronic state : 2-A Cartesian coordinates (Angs): C 0.081712 -0.426582 -0.171419 C -0.326111 1.017147 -0.448586 O 1.379378 -0.642436 -0.743030 H 0.096153 -0.636092 0.894657 H -0.550514 -1.136426 -0.699668 C -2.309954 0.935466 0.287560 O 0.162062 1.936186 0.204365 H -0.722924 1.199889 -1.462286 N 2.460255 -0.365513 0.099314 O 3.494854 -0.354036 -0.486197 O 2.240810 -0.211976 1.262054 C -3.091079 -0.124817 -0.424149 H -2.056786 0.775542 1.329051 H -2.495365 1.968969 0.030435 C -3.220925 -1.423068 0.364824 H -4.087565 0.273729 -0.638714 H -2.653735 -0.316741 -1.410334 H -3.778867 -2.169933 -0.197140 H -2.246050 -1.845150 0.608164 H -3.744814 -1.245979 1.303710 Rotational constants (GHz): 2.6011800 0.6180100 0.5616500 Vibrational harmonic frequencies (cm-1): i419.2179 23.9158 56.0079 67.6081 89.1222 118.7676 139.8869 190.1188 256.7202 287.1742 362.8354 376.3620 412.0023 505.0450 618.9949 641.0848 690.1169 755.5957 812.3573 859.0711 905.0561 911.2903 926.0429 950.2491 990.5557 1072.0660 1086.9102 1100.3738 1116.4197 1169.1815 1280.8967 1304.9966 1359.5725 1366.7348 1390.3262 1409.5604 1419.3556 1470.5249 1474.7710 1479.5585 1503.6929 1511.0097 1609.4248 1777.3182 2962.5320 3029.0082 3051.1937 3070.5733 3116.1763 3137.5865 3144.9742 3147.4827 3182.7910 3244.6994 Zero-point correction (Hartree): 0.157047 1-ONO2-2-pentoxyl_ts2.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95101288 Electronic state : 2-A Cartesian coordinates (Angs): C -0.604040 0.818701 -0.941688 C 0.081134 1.433925 0.275161 O -0.962985 -0.551069 -0.740867 H -1.481486 1.413649 -1.186763 H 0.063214 0.788553 -1.800206 C 2.025224 0.633461 0.124760 O 0.322278 2.638341 0.277790 H -0.033712 0.863509 1.213846 N -2.050105 -0.739999 0.100928 O -2.301718 -1.888096 0.282360 O -2.592244 0.236695 0.532919 C 1.975656 -0.855710 0.033105 H 2.325598 1.187229 -0.757197 H 2.381887 1.064215 1.052333 C 3.395234 -1.436512 0.111327 H 1.373498 -1.267282 0.845274 H 1.507664 -1.169708 -0.899557 H 3.364142 -2.522936 0.040558 H 4.015061 -1.058995 -0.701391 H 3.872968 -1.168396 1.053010 Rotational constants (GHz): 1.6380700 0.8358100 0.6048700 Vibrational harmonic frequencies (cm-1): i419.3175 34.5047 62.3728 83.6654 93.2174 99.9664 130.5944 196.7520 248.8949 328.1657 352.2366 382.1407 414.1213 460.5514 655.0763 670.1011 711.6633 763.4202 818.9131 852.7529 909.0597 914.5320 922.2275 937.5499 1024.3032 1048.8808 1074.1142 1109.5948 1122.1590 1209.8180 1282.7831 1316.4029 1334.7327 1340.4122 1379.8957 1403.5223 1408.5313 1473.2020 1478.4768 1491.5236 1500.0735 1510.9836 1611.9614 1765.7966 2959.4326 3064.4467 3068.5811 3109.7575 3112.8088 3135.5019 3140.3228 3143.2347 3165.2811 3228.9411 Zero-point correction (Hartree): 0.157326 1-ONO2-2-pentoxyl_ts2.mmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94836836 Electronic state : 2-A Cartesian coordinates (Angs): C -0.299348 0.799039 0.873925 C 0.483613 1.236427 -0.366092 O -1.695988 0.809781 0.560700 H -0.002215 -0.186682 1.218758 H -0.201686 1.525628 1.678470 C 2.436988 0.861834 0.378839 O 0.423002 0.571457 -1.399550 H 0.723166 2.310483 -0.413885 N -2.192366 -0.380650 0.027723 O -3.284962 -0.254139 -0.421541 O -1.512908 -1.360396 0.110138 C 2.892122 -0.420088 -0.227418 H 2.895339 1.772267 0.014881 H 2.203177 0.865996 1.439414 C 2.110441 -1.645667 0.227907 H 2.856905 -0.332822 -1.313794 H 3.951077 -0.535112 0.038353 H 2.575451 -2.557005 -0.143553 H 2.079306 -1.709023 1.317629 H 1.089996 -1.612070 -0.151272 Rotational constants (GHz): 2.4624600 0.7593600 0.6788700 Vibrational harmonic frequencies (cm-1): i411.3403 40.2957 64.1037 71.0154 108.9164 126.0217 184.3554 207.2025 273.8623 292.8333 360.8118 379.0564 442.1879 526.2587 632.3599 654.3708 691.0917 743.0025 812.6254 885.2178 900.2155 913.2056 923.4636 937.5912 959.8599 1076.4438 1089.1827 1108.5722 1117.3150 1191.7280 1283.3997 1306.9588 1357.0832 1375.7632 1389.2435 1410.2990 1416.3280 1456.2617 1467.5647 1476.7031 1501.9210 1523.8318 1606.4295 1774.4891 2976.8962 3010.4813 3058.9571 3101.7040 3114.0742 3122.8246 3133.0192 3152.6979 3184.1489 3223.6525 Zero-point correction (Hartree): 0.157508 1-ONO2-2-pentoxyl_ts2.mmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94756914 Electronic state : 2-A Cartesian coordinates (Angs): C 0.214966 0.690497 -0.767877 C -0.445343 1.151282 0.528992 O 1.636200 0.785603 -0.609579 H -0.060688 -0.329178 -1.016775 H -0.007551 1.360910 -1.595957 C -2.484375 0.954677 -0.119272 O -0.368364 0.461242 1.541604 H -0.623453 2.236050 0.608230 N 2.256721 -0.360508 -0.105675 O 3.388118 -0.162617 0.199236 O 1.624548 -1.373148 -0.068631 C -2.726159 -0.400307 -0.690910 H -2.879276 1.150509 0.869701 H -2.501453 1.804059 -0.793301 C -2.396481 -1.549371 0.257010 H -3.794123 -0.441735 -0.946977 H -2.202131 -0.514923 -1.641825 H -2.710591 -2.499799 -0.170453 H -1.329194 -1.595725 0.468187 H -2.908256 -1.415924 1.210186 Rotational constants (GHz): 2.4718400 0.7223300 0.6658500 Vibrational harmonic frequencies (cm-1): i382.1742 14.8277 62.1606 67.5028 99.9087 133.6316 159.6671 213.1787 260.4525 279.3570 373.7585 378.1466 441.6641 514.0063 621.2187 640.9662 689.2419 764.0209 811.9917 871.6769 891.5849 907.1392 923.3820 935.2496 975.0424 1073.6182 1088.7220 1106.7788 1112.5342 1199.4738 1273.4844 1310.0218 1359.9784 1370.5245 1391.9035 1412.4666 1425.9254 1466.9222 1476.0977 1482.0317 1501.1188 1507.7406 1615.1912 1776.1304 2973.2025 2996.8769 3071.2715 3081.4217 3114.4879 3129.7309 3141.5249 3153.0701 3189.3791 3227.4433 Zero-point correction (Hartree): 0.157328 1-ONO2-2-pentoxyl_ts2.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94806956 Electronic state : 2-A Cartesian coordinates (Angs): C -0.550244 0.803952 0.562575 C 0.392268 0.225903 -0.488817 O -1.860341 0.940345 -0.007689 H -0.572590 0.170960 1.445554 H -0.293700 1.828170 0.823054 C 2.190091 1.055442 0.308512 O 0.628760 -0.978090 -0.541677 H 0.507590 0.855830 -1.388071 N -2.656047 -0.206524 0.039923 O -3.669879 -0.078886 -0.568680 O -2.256949 -1.135775 0.673158 C 3.300688 0.338252 -0.378660 H 1.981610 2.078372 0.016955 H 2.012702 0.827860 1.354417 C 3.638222 -1.002735 0.258047 H 3.047361 0.205009 -1.434069 H 4.180710 0.992524 -0.367734 H 4.455071 -1.489666 -0.271653 H 3.942987 -0.867993 1.296555 H 2.771716 -1.661031 0.234705 Rotational constants (GHz): 3.6118400 0.5469900 0.5116500 Vibrational harmonic frequencies (cm-1): i416.5347 15.5252 42.7569 63.7217 82.9696 132.6612 155.1505 187.8393 260.2157 266.3220 357.4559 387.7038 431.3950 489.6872 609.1385 633.0738 689.8566 741.6497 814.8477 886.7141 899.1197 906.0778 921.2644 948.3989 983.1706 1071.2595 1090.4362 1106.9851 1112.1175 1186.5842 1279.2946 1302.8182 1359.4230 1368.5431 1388.8264 1411.3396 1417.2529 1459.6177 1468.0297 1475.8020 1502.8878 1511.7916 1618.3341 1777.0842 2960.6747 3020.8429 3063.4399 3069.9875 3114.3933 3122.0126 3136.9192 3156.4026 3182.1058 3219.2496 Zero-point correction (Hartree): 0.156877 1-ONO2-2-pentoxyl_ts2.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94917920 Electronic state : 2-A Cartesian coordinates (Angs): C -0.563180 0.995640 0.163385 C 0.455924 -0.099882 -0.134429 O -1.751292 0.760727 -0.607241 H -0.787200 1.031918 1.226293 H -0.234032 1.966680 -0.199427 C 2.204628 1.057536 0.275007 O 0.606579 -1.060522 0.615250 H 0.738649 -0.168842 -1.199787 N -2.654240 -0.145112 -0.047957 O -3.556187 -0.397387 -0.781231 O -2.438247 -0.533312 1.059663 C 3.302986 0.064294 0.417014 H 2.185128 1.670238 -0.620625 H 1.838144 1.539512 1.173882 C 3.562943 -0.741648 -0.850119 H 4.209893 0.614690 0.697711 H 3.075046 -0.603091 1.248365 H 4.446908 -1.366297 -0.736800 H 2.718096 -1.395386 -1.063538 H 3.722415 -0.085325 -1.707048 Rotational constants (GHz): 3.4919600 0.5397500 0.5285200 Vibrational harmonic frequencies (cm-1): i402.2880 19.4010 55.4072 62.6404 97.8500 112.1366 156.1312 198.7647 261.6334 284.3996 355.0232 401.3989 436.9576 493.0443 618.7100 633.9676 692.1686 744.5576 815.6289 877.8460 891.6114 914.3078 921.0649 939.6410 987.1531 1072.4311 1091.3146 1110.2421 1112.9793 1196.7980 1283.3235 1299.0792 1361.1508 1374.5914 1391.5452 1411.0834 1415.3201 1459.4707 1469.6195 1473.9428 1501.1333 1515.3195 1623.0363 1775.9485 2962.9410 3015.1949 3063.2909 3103.9980 3112.5170 3121.5877 3135.1354 3148.0020 3179.4028 3219.8519 Zero-point correction (Hartree): 0.157129 1-ONO2-2-pentoxyl_ts2.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94741136 Electronic state : 2-A Cartesian coordinates (Angs): C -0.601577 0.744154 0.497614 C 0.275143 -0.154543 -0.370911 O -1.853991 0.971687 -0.165772 H -0.752225 0.296179 1.476328 H -0.196647 1.749293 0.587192 C 2.163195 0.612002 0.263977 O 0.395149 -1.352912 -0.135736 H 0.456258 0.240661 -1.386372 N -2.807955 -0.033345 0.003068 O -3.778896 0.146855 -0.660005 O -2.559388 -0.911767 0.771684 C 3.166125 -0.311627 -0.333847 H 2.080971 1.611785 -0.149249 H 1.989163 0.541064 1.332172 C 4.591680 0.106205 0.046744 H 2.967616 -1.326466 0.008289 H 3.063394 -0.314622 -1.420465 H 5.317019 -0.577245 -0.392532 H 4.815119 1.112227 -0.307951 H 4.724629 0.092472 1.128276 Rotational constants (GHz): 4.4258700 0.4734300 0.4536400 Vibrational harmonic frequencies (cm-1): i391.8950 9.6797 53.1720 62.8485 71.8727 93.4986 124.9205 190.9019 248.3152 270.3517 344.8974 366.9985 440.3427 486.0230 599.9831 634.2944 692.0243 759.6003 815.5082 872.7526 898.9454 913.8840 918.6744 929.3512 997.0238 1055.3550 1075.3489 1108.1976 1125.7395 1212.7172 1297.8295 1316.8068 1336.9388 1357.3744 1387.7196 1405.2333 1409.4348 1471.1321 1475.2757 1492.7759 1501.9541 1512.0535 1622.8528 1776.0432 2960.3412 3063.5739 3073.3713 3115.0139 3118.2810 3121.7057 3140.0656 3140.8047 3181.0883 3217.6899 Zero-point correction (Hartree): 0.156894 1-ONO2-2-pentoxyl_ts2.mpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94813210 Electronic state : 2-A Cartesian coordinates (Angs): C 0.260897 0.239249 0.340781 C -0.725859 1.175332 -0.343786 O 1.474917 0.419996 -0.405915 H 0.409468 0.542562 1.375518 H -0.038860 -0.804664 0.282685 C -2.507402 0.470465 0.620339 O -0.759126 2.365804 -0.047775 H -1.106551 0.824754 -1.316141 N 2.519679 -0.381815 0.019536 O 3.515042 -0.231033 -0.612954 O 2.310125 -1.113424 0.946526 C -2.692309 -1.003491 0.481265 H -2.267929 0.869270 1.597787 H -3.147060 1.110138 0.025103 C -2.689454 -1.502789 -0.959986 H -1.956932 -1.543052 1.079984 H -3.663810 -1.239371 0.936446 H -2.974702 -2.551833 -1.008381 H -3.391870 -0.931563 -1.567699 H -1.702404 -1.406870 -1.412792 Rotational constants (GHz): 2.0317700 0.6433800 0.5504000 Vibrational harmonic frequencies (cm-1): i395.6273 33.4864 46.5243 88.3419 107.9469 113.0998 158.4000 198.3931 229.5431 280.8966 306.6883 369.6809 432.2894 515.7014 613.5795 656.8950 745.9728 762.6699 820.5158 864.8190 896.5298 929.1619 936.9840 959.0315 982.3779 1073.1667 1093.3419 1108.6353 1111.8469 1195.2773 1273.1615 1277.5491 1357.6580 1370.3130 1391.2765 1415.9696 1423.4515 1473.1666 1478.5867 1497.6673 1507.6240 1509.8821 1613.7718 1763.0362 2993.7287 3002.6092 3066.0819 3088.7920 3101.5540 3132.3771 3143.5537 3147.2556 3169.5135 3238.0417 Zero-point correction (Hartree): 0.157349 1-ONO2-2-pentoxyl_ts2.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94688375 Electronic state : 2-A Cartesian coordinates (Angs): C 0.205639 -0.204458 -0.178684 C -0.637960 -1.404416 0.229390 O 1.531348 -0.556723 0.247856 H 0.183753 -0.075428 -1.259532 H -0.097226 0.708843 0.327654 C -2.553700 -0.579492 -0.147769 O -0.662492 -2.411955 -0.472915 H -0.879446 -1.457148 1.303839 N 2.471405 0.433670 0.022925 O 3.562842 0.137602 0.389476 O 2.091886 1.444979 -0.498966 C -2.752363 0.686606 0.625552 H -2.452991 -0.511354 -1.224614 H -3.054344 -1.474800 0.193419 C -2.559768 1.947908 -0.209636 H -3.763497 0.674144 1.043885 H -2.092650 0.700944 1.500332 H -2.692010 2.843074 0.395303 H -1.565803 1.988976 -0.655482 H -3.285385 1.978947 -1.022002 Rotational constants (GHz): 1.9241300 0.6855100 0.5347800 Vibrational harmonic frequencies (cm-1): i427.1337 40.6401 53.0537 76.3602 86.2477 135.5926 163.4936 184.7337 214.3913 286.1372 308.6917 364.4491 402.7368 519.5334 609.5184 647.5875 745.9097 761.0908 820.6771 862.9347 910.9512 936.9990 950.6265 968.6851 991.3251 1075.4596 1091.1155 1105.6581 1117.0438 1169.1212 1275.8051 1282.9837 1358.0899 1367.0368 1385.2596 1420.2567 1421.8810 1475.8638 1477.5040 1498.2416 1504.0541 1514.4006 1604.7761 1762.4818 2976.3620 3029.7713 3053.1245 3069.6956 3101.1255 3135.2003 3145.0119 3147.9605 3173.1073 3243.2012 Zero-point correction (Hartree): 0.157248 1-ONO2-2-pentoxyl_ts2.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94787900 Electronic state : 2-A Cartesian coordinates (Angs): C -0.457773 0.205762 -0.355476 C 0.463339 1.263232 0.242420 O -1.684017 0.372834 0.373326 H -0.618441 0.409981 -1.412197 H -0.090938 -0.807958 -0.208431 C 2.308196 0.408673 -0.440351 O 0.501101 2.392075 -0.235377 H 0.773345 1.075746 1.283126 N -2.672279 -0.532116 0.026147 O -3.677988 -0.388848 0.643800 O -2.410757 -1.330985 -0.829054 C 2.715450 -0.642367 0.536622 H 1.960060 0.090026 -1.416867 H 2.865914 1.335468 -0.446947 C 4.004221 -1.337810 0.075091 H 2.878320 -0.195719 1.518230 H 1.928477 -1.390832 0.647829 H 4.303169 -2.099816 0.793558 H 3.860884 -1.817725 -0.892338 H 4.817863 -0.619902 -0.020386 Rotational constants (GHz): 2.2082800 0.5452200 0.4688400 Vibrational harmonic frequencies (cm-1): i367.4117 36.6859 49.6392 55.8678 89.5205 127.5357 137.3182 169.2840 226.0935 252.2470 300.7278 371.3475 415.8567 512.4759 610.3740 637.0512 745.9418 757.9513 820.4166 865.6584 911.6560 919.4176 935.6308 956.7331 1000.0539 1047.9026 1083.9839 1111.8963 1122.2011 1211.0829 1271.2843 1317.3496 1336.4787 1354.0588 1382.5446 1405.1419 1419.4338 1476.8216 1493.5413 1499.9923 1500.5455 1512.1775 1619.0006 1763.4882 2982.9932 3063.3614 3067.3691 3099.6389 3104.8521 3137.0633 3142.4487 3143.7281 3167.3060 3237.6719 Zero-point correction (Hartree): 0.157150 1-ONO2-2-pentoxyl_ts2.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94890070 Electronic state : 2-A Cartesian coordinates (Angs): C 0.353776 -0.001721 0.352302 C -0.659970 -1.131575 0.208175 O 1.587112 -0.594133 -0.085319 H 0.092974 0.835396 -0.292138 H 0.462318 0.327780 1.383782 C -2.307387 -0.164476 1.145037 O -1.114246 -1.420326 -0.898945 H -0.627961 -1.882951 1.011580 N 2.673510 0.260135 -0.019765 O 3.689589 -0.243703 -0.376647 O 2.474685 1.374595 0.376620 C -3.265806 0.231187 0.076442 H -2.586913 -0.996053 1.778995 H -1.767897 0.629748 1.650883 C -2.752259 1.331751 -0.842631 H -3.541257 -0.649601 -0.504234 H -4.180724 0.566374 0.581675 H -3.539061 1.676837 -1.510902 H -2.400449 2.190548 -0.268046 H -1.932850 0.958509 -1.454874 Rotational constants (GHz): 2.7999600 0.5721600 0.5325300 Vibrational harmonic frequencies (cm-1): i427.0621 36.3675 44.3644 76.9093 109.1336 138.8981 156.7883 206.1508 227.2140 276.2307 302.2552 360.1970 442.8924 517.1630 620.1800 640.9273 744.3788 748.8628 820.5535 888.5831 915.2798 934.1215 936.4925 955.4667 975.4380 1075.6262 1096.6362 1110.6095 1117.8995 1193.5377 1272.4551 1283.6845 1355.9480 1375.2592 1385.6922 1412.7582 1420.9047 1456.8135 1467.8971 1498.1008 1503.1568 1518.2730 1598.4052 1762.2010 2990.7057 3013.5839 3062.4052 3097.6717 3102.5974 3127.7469 3135.1690 3151.4491 3166.0374 3226.8164 Zero-point correction (Hartree): 0.157319 1-ONO2-2-pentoxyl_ts2.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94938653 Electronic state : 2-A Cartesian coordinates (Angs): C 0.287400 -0.014760 0.202014 C -0.650816 -1.213141 0.283712 O 1.581968 -0.611063 0.029995 H 0.040251 0.596367 -0.664011 H 0.285547 0.585643 1.110190 C -2.328419 -0.178433 1.150803 O -1.110497 -1.710814 -0.739513 H -0.576547 -1.799985 1.212397 N 2.615551 0.306765 -0.051621 O 3.683038 -0.199213 -0.183964 O 2.326225 1.468375 0.018692 C -2.624433 1.050256 0.361410 H -3.006850 -1.015199 1.041648 H -1.908040 -0.056822 2.142764 C -3.060162 0.778815 -1.074101 H -3.430685 1.577222 0.890373 H -1.775180 1.737077 0.389103 H -3.339050 1.704945 -1.573352 H -2.264740 0.298725 -1.641231 H -3.920858 0.109962 -1.091241 Rotational constants (GHz): 2.5342700 0.6008900 0.5468000 Vibrational harmonic frequencies (cm-1): i390.8478 43.8235 55.5353 75.5054 110.7971 130.6457 172.2979 187.8826 212.0015 274.8311 315.1704 371.0306 432.5931 521.7856 619.1896 637.7410 745.1614 754.2060 820.2944 877.3876 893.1680 934.3212 937.7071 953.8297 985.1104 1077.1290 1095.8990 1111.2176 1114.0581 1196.0652 1273.4175 1278.1641 1355.0101 1372.5714 1386.8935 1419.3508 1422.9148 1467.3907 1475.3347 1500.0554 1502.8820 1509.4520 1615.6793 1763.7468 2992.3567 2997.2320 3069.8166 3074.7348 3094.3234 3132.9222 3139.8451 3154.5472 3163.2713 3230.3322 Zero-point correction (Hartree): 0.157304 1-ONO2-2-pentoxyl_ts2.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94888752 Electronic state : 2-A Cartesian coordinates (Angs): C 0.408399 -0.040173 0.060574 C -0.439128 -1.295716 0.236837 O 1.755439 -0.535648 0.107551 H 0.209041 0.409175 -0.909825 H 0.264653 0.685291 0.859374 C -2.259018 -0.326450 0.807572 O -0.792436 -1.945254 -0.742384 H -0.384466 -1.757149 1.235314 N 2.720466 0.450101 -0.009546 O 3.830812 0.028176 0.039728 O 2.339723 1.579405 -0.142186 C -2.618624 0.596324 -0.306441 H -2.828058 -1.243709 0.890078 H -1.942828 0.100453 1.753250 C -4.048276 1.126475 -0.131303 H -1.926355 1.438921 -0.343542 H -2.540905 0.061492 -1.254257 H -4.306056 1.798622 -0.948522 H -4.765081 0.306136 -0.125355 H -4.151626 1.673874 0.805201 Rotational constants (GHz): 2.6390900 0.5391000 0.4722400 Vibrational harmonic frequencies (cm-1): i386.5145 39.9739 49.8070 65.4132 83.0978 122.7144 161.4453 163.2981 211.9916 248.0278 308.0271 357.2077 438.4716 516.3561 610.6794 632.2144 746.4759 764.6528 820.1933 870.9115 909.8807 922.7093 936.8569 957.5002 993.3426 1053.9840 1086.0593 1113.8393 1121.2266 1214.3798 1271.6201 1317.6446 1341.8394 1354.3029 1385.1026 1404.2854 1419.7016 1477.4927 1494.5034 1500.4220 1501.7018 1511.9824 1619.4205 1763.8413 2988.8679 3064.0747 3067.6562 3096.8822 3108.7403 3130.8890 3139.9407 3142.9999 3167.3775 3229.7564 Zero-point correction (Hartree): 0.157243 1-ONO2-2-pentoxyl_ts2.mptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94992033 Electronic state : 2-A Cartesian coordinates (Angs): C -0.556196 0.285580 0.068346 C 0.610161 -0.560826 -0.425687 O -1.711045 -0.503274 -0.258000 H -0.486786 0.420719 1.145866 H -0.623269 1.246736 -0.437758 C 2.050344 1.023977 -0.446911 O 1.116714 -1.408868 0.302404 H 0.704047 -0.634112 -1.521270 N -2.913621 0.097186 0.073941 O -3.861387 -0.561427 -0.211207 O -2.864093 1.176645 0.593495 C 3.375499 0.351500 -0.551650 H 1.656537 1.524195 -1.323914 H 1.788173 1.480600 0.501575 C 3.916421 -0.129336 0.787707 H 3.304304 -0.482776 -1.255045 H 4.076184 1.061125 -1.007930 H 4.886755 -0.607303 0.665643 H 4.037709 0.708703 1.475043 H 3.232805 -0.848171 1.235845 Rotational constants (GHz): 3.9170300 0.4792100 0.4557000 Vibrational harmonic frequencies (cm-1): i402.7018 33.8980 51.7863 69.0363 110.7837 132.8523 163.9434 176.8615 208.9543 262.6060 312.4152 378.0948 413.5325 517.2453 611.9437 624.8929 740.7438 746.6934 820.0442 900.4367 905.6676 937.0637 939.4406 948.4033 983.6243 1075.0178 1095.7842 1106.7192 1115.3206 1186.3430 1272.6173 1279.9023 1355.8404 1369.2081 1386.5129 1416.8779 1421.8164 1459.5488 1469.2734 1501.3753 1503.3402 1512.1642 1621.2041 1763.4734 2980.7421 3020.2549 3062.7630 3069.5976 3098.2278 3124.0703 3137.0585 3155.4508 3165.9023 3221.3445 Zero-point correction (Hartree): 0.157054 1-ONO2-2-pentoxyl_ts2.mptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95103824 Electronic state : 2-A Cartesian coordinates (Angs): C 0.578907 -0.365621 0.176515 C -0.675254 0.493401 0.085147 O 1.643286 0.552505 -0.118224 H 0.690382 -0.757067 1.185752 H 0.588267 -1.172541 -0.553966 C -2.060770 -1.133328 -0.094230 O -1.097199 1.092513 1.069101 H -0.938517 0.823184 -0.933301 N 2.899522 -0.029262 -0.132038 O 3.769848 0.739336 -0.387359 O 2.964757 -1.202410 0.106932 C -3.386553 -0.539439 0.225084 H -1.852353 -1.388588 -1.128089 H -1.603404 -1.781922 0.643631 C -3.816045 0.551727 -0.748420 H -4.121551 -1.354292 0.215011 H -3.368373 -0.150860 1.243540 H -4.837587 0.868912 -0.547943 H -3.170972 1.423937 -0.648979 H -3.769787 0.198082 -1.779568 Rotational constants (GHz): 3.7628400 0.4855500 0.4604700 Vibrational harmonic frequencies (cm-1): i388.0244 38.2089 54.9308 77.8817 102.9201 120.1599 163.0621 186.6304 212.5062 273.8141 309.2934 397.5316 412.0224 517.0875 611.9951 625.5838 741.2868 747.1509 819.9905 885.7670 914.3743 921.8318 937.0909 943.6911 983.7557 1074.4397 1095.3035 1110.2220 1114.3531 1195.7130 1270.6264 1280.8567 1354.9858 1372.7084 1389.2036 1412.8715 1420.1969 1458.9026 1470.0118 1499.9804 1501.1834 1514.6916 1625.9891 1763.7505 2979.7117 3014.0685 3064.8743 3095.8270 3105.0279 3123.0681 3136.7324 3149.0563 3163.9959 3221.3880 Zero-point correction (Hartree): 0.157144 1-ONO2-2-pentoxyl_ts2.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94928361 Electronic state : 2-A Cartesian coordinates (Angs): C 0.631076 -0.194043 0.182899 C -0.483839 0.782044 -0.172402 O 1.823593 0.483289 -0.243644 H 0.655750 -0.354297 1.258900 H 0.547328 -1.140935 -0.346913 C -2.087183 -0.636850 -0.074160 O -0.838293 1.640688 0.627517 H -0.674419 0.901087 -1.251821 N 2.983940 -0.247053 -0.051757 O 3.961834 0.320493 -0.419270 O 2.874573 -1.332260 0.446252 C -3.319492 0.193089 -0.165220 H -1.818047 -1.248475 -0.928550 H -1.836565 -1.061321 0.891721 C -4.575799 -0.683168 -0.086214 H -3.320413 0.924629 0.641844 H -3.321259 0.750896 -1.103324 H -5.471694 -0.067300 -0.150972 H -4.602204 -1.407710 -0.899857 H -4.608284 -1.231318 0.855015 Rotational constants (GHz): 3.9241600 0.4442500 0.4139000 Vibrational harmonic frequencies (cm-1): i372.4232 35.9975 55.8848 60.9938 73.1623 102.7928 157.3363 168.0316 206.1956 248.6299 305.0493 354.3853 418.5639 515.2592 597.9645 623.6809 746.5504 758.1167 820.2512 890.1504 912.5015 922.6927 936.6459 943.9902 988.7401 1052.2261 1084.7832 1112.9264 1126.1479 1211.5675 1271.9363 1316.6309 1336.4174 1356.4590 1385.4021 1404.7253 1421.8163 1472.7845 1492.5580 1501.9754 1502.0315 1512.0184 1627.4810 1763.4543 2977.3696 3064.1186 3072.0662 3097.9759 3118.1232 3123.3174 3140.5891 3141.5802 3165.6543 3219.9754 Zero-point correction (Hartree): 0.157006 1-ONO2-2-pentoxyl_ts2.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94959452 Electronic state : 2-A Cartesian coordinates (Angs): C 0.237912 0.563076 0.814018 C -0.413822 1.024345 -0.486524 O 1.672883 0.574136 0.695660 H 0.056850 1.308602 1.584642 H -0.088067 -0.422303 1.135119 C -2.452495 0.713444 0.101664 O -0.414147 2.219269 -0.772814 H -0.534247 0.258491 -1.266078 N 2.193808 -0.484998 -0.020374 O 3.378721 -0.462371 -0.099626 O 1.420195 -1.289793 -0.467384 C -2.694368 -0.680729 0.575470 H -2.489992 1.519617 0.823398 H -2.830610 0.978060 -0.877895 C -2.256677 -1.762324 -0.408012 H -2.237432 -0.839911 1.553458 H -3.776280 -0.768980 0.744110 H -2.592424 -2.743579 -0.078059 H -2.677515 -1.575852 -1.396707 H -1.171460 -1.795959 -0.505753 Rotational constants (GHz): 2.0047900 0.7771100 0.6296400 Vibrational harmonic frequencies (cm-1): i387.4982 34.5084 69.7384 77.7974 105.9729 131.7920 163.7348 233.2076 247.9761 285.4338 346.6939 403.5545 444.3153 507.9901 632.7565 650.5459 719.1860 764.1267 820.3747 865.1384 895.3476 923.1103 927.6281 936.4530 978.3379 1045.8757 1087.8593 1108.0364 1127.7827 1195.7994 1275.5213 1308.5704 1356.4627 1368.7094 1394.3230 1409.7292 1421.2378 1468.6125 1474.9779 1481.1483 1506.5747 1514.2772 1607.0260 1759.1420 3001.6471 3017.8179 3065.6079 3087.4451 3118.0886 3135.1932 3143.9943 3146.6206 3184.8435 3238.0526 Zero-point correction (Hartree): 0.157687 1-ONO2-2-pentoxyl_ts2.mtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94793129 Electronic state : 2-A Cartesian coordinates (Angs): C -0.268856 0.513293 -0.859501 C 0.269908 1.326863 0.314730 O -1.699246 0.387128 -0.751303 H -0.136504 1.090764 -1.771064 H 0.170704 -0.474831 -0.952718 C 2.272925 0.659886 0.264519 O 0.387683 2.546904 0.206997 H 0.156157 0.856995 1.304251 N -2.125672 -0.603364 0.112891 O -3.308297 -0.682065 0.188365 O -1.286454 -1.257967 0.672306 C 2.306215 -0.805014 0.581794 H 2.479394 0.968733 -0.754196 H 2.599217 1.365989 1.014596 C 2.748898 -1.661124 -0.601593 H 2.975889 -0.965926 1.429335 H 1.321931 -1.138962 0.927639 H 2.739399 -2.718699 -0.344088 H 2.091056 -1.520264 -1.460331 H 3.758430 -1.395674 -0.914276 Rotational constants (GHz): 1.7853700 0.8016500 0.6218300 Vibrational harmonic frequencies (cm-1): i430.9932 39.0544 59.2525 70.2028 95.0013 107.1673 168.6582 209.1209 251.0448 294.3469 347.9834 383.4336 427.0172 495.3063 608.3614 649.5399 707.3656 765.3077 819.1315 857.2925 908.7886 924.7160 936.5111 960.2060 1006.4807 1049.0141 1086.6653 1108.3533 1121.8010 1165.9316 1291.0386 1303.4402 1353.5651 1366.7079 1390.4217 1407.4672 1418.5091 1470.9856 1480.4353 1488.6183 1501.0465 1509.5967 1598.0030 1759.1628 2992.7321 3040.4753 3064.7280 3076.1722 3126.1732 3130.0832 3141.4718 3146.8077 3194.1184 3242.8853 Zero-point correction (Hartree): 0.157462 1-ONO2-2-pentoxyl_ts2.mtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94927210 Electronic state : 2-A Cartesian coordinates (Angs): C 0.604641 0.797035 0.861156 C -0.116023 1.314813 -0.383126 O 1.964534 0.459657 0.533368 H 0.709877 1.619498 1.564057 H 0.125950 -0.057444 1.329746 C -2.099079 0.651208 0.076366 O -0.273372 2.522858 -0.539170 H -0.119029 0.626414 -1.243062 N 2.120068 -0.776742 -0.065478 O 3.249903 -1.031038 -0.329221 O 1.132432 -1.437833 -0.245622 C -2.168953 -0.821614 -0.148879 H -2.132912 1.016912 1.096831 H -2.590071 1.295344 -0.641212 C -3.591458 -1.336157 0.115665 H -1.884978 -1.057345 -1.175528 H -1.468291 -1.347320 0.500476 H -3.642886 -2.410963 -0.052891 H -3.892179 -1.137142 1.143847 H -4.308691 -0.851624 -0.545857 Rotational constants (GHz): 1.8285400 0.7421500 0.5679700 Vibrational harmonic frequencies (cm-1): i368.4920 24.6582 61.9078 68.6947 87.0971 112.3641 144.5637 211.9398 248.4053 253.0023 365.2508 383.0184 429.8829 490.0678 619.8064 653.3268 705.1552 754.3771 819.4742 857.9923 910.5220 919.1299 924.0420 935.2157 1015.8013 1044.8308 1057.4494 1116.3403 1122.2205 1208.0946 1296.2365 1318.9479 1339.2211 1350.3887 1389.6670 1403.4423 1407.3392 1475.1469 1480.5560 1491.2818 1500.6616 1511.2655 1612.5020 1760.2802 2997.0734 3065.2170 3072.3840 3111.3065 3122.9874 3136.6545 3141.2646 3142.6874 3187.5823 3234.3983 Zero-point correction (Hartree): 0.157406 1-ONO2-2-pentoxyl_ts2.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94960900 Electronic state : 2-A Cartesian coordinates (Angs): C 0.276843 -0.219790 -0.692657 C -0.332615 0.615518 0.435972 O 1.473325 -0.890621 -0.268018 H -0.378082 -1.053056 -0.934789 H 0.483195 0.378583 -1.578103 C -2.152603 1.087019 -0.525650 O -0.683980 0.060188 1.479011 H -0.070465 1.681733 0.433749 N 2.553743 -0.053145 -0.071014 O 3.534711 -0.623554 0.281005 O 2.389121 1.119228 -0.275777 C -3.217102 0.243548 0.086709 H -2.160948 2.142109 -0.284787 H -1.859073 0.862156 -1.546758 C -3.080614 -1.246065 -0.199792 H -3.239270 0.419636 1.162511 H -4.174379 0.609959 -0.305790 H -3.957176 -1.788540 0.149618 H -2.978300 -1.432774 -1.270681 H -2.210563 -1.651092 0.314866 Rotational constants (GHz): 3.2499900 0.5988100 0.5743300 Vibrational harmonic frequencies (cm-1): i435.5202 25.3408 60.9417 77.2893 122.7138 127.5625 192.2765 201.5811 255.5620 287.8296 349.2319 388.4659 454.7977 528.8376 638.4967 656.4431 739.1214 744.3243 821.8017 888.8430 907.6390 922.8214 932.6161 945.3863 964.0463 1047.0714 1098.3492 1117.1471 1131.8171 1192.6928 1285.3541 1310.8385 1353.8523 1375.9310 1389.2713 1409.1397 1413.1270 1456.7814 1468.4987 1475.8666 1501.5050 1520.4209 1591.0354 1762.1183 3013.6894 3016.3341 3060.1554 3101.6001 3106.5809 3123.7065 3133.6482 3150.2361 3175.1953 3224.5353 Zero-point correction (Hartree): 0.157741 1-ONO2-2-pentoxyl_ts2.mtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95065061 Electronic state : 2-A Cartesian coordinates (Angs): C -0.428572 -0.631070 0.776359 C 0.367383 -0.802369 -0.522124 O -1.833290 -0.800446 0.531715 H -0.184905 -1.460008 1.435648 H -0.257719 0.315643 1.281253 C 1.503281 0.998589 -0.554716 O 1.237264 -1.668999 -0.591073 H -0.148402 -0.438808 -1.425727 N -2.461707 0.307468 -0.003434 O -3.622717 0.144273 -0.192275 O -1.789603 1.282324 -0.211351 C 2.527304 0.893083 0.524765 H 1.852728 0.921997 -1.577133 H 0.652310 1.652059 -0.406327 C 3.748560 0.073808 0.128698 H 2.832980 1.912372 0.792142 H 2.075224 0.485306 1.434248 H 4.472104 0.035814 0.941345 H 3.457914 -0.943368 -0.126956 H 4.238746 0.517262 -0.738485 Rotational constants (GHz): 2.9809700 0.6265200 0.5660600 Vibrational harmonic frequencies (cm-1): i428.8311 44.8342 54.1651 76.6304 108.3831 125.0062 165.9368 215.1670 243.4062 289.6897 382.1193 390.5148 429.5961 481.9290 635.3195 667.3517 703.8488 742.8852 819.2445 855.1427 897.8281 919.5357 935.7637 948.8001 1017.7171 1051.5133 1088.1279 1100.8941 1114.1310 1188.9954 1278.8132 1293.5203 1342.8918 1370.2552 1389.8613 1406.4953 1418.2070 1460.6955 1474.6899 1485.8291 1504.0606 1513.4539 1607.4822 1761.2675 2979.2904 3013.7306 3052.5275 3069.3371 3119.7879 3136.2628 3139.5476 3156.7166 3181.2358 3236.3961 Zero-point correction (Hartree): 0.157391 1-ONO2-2-pentoxyl_ts2.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95026400 Electronic state : 2-A Cartesian coordinates (Angs): C -0.533349 -0.680844 0.820311 C 0.162003 -1.133163 -0.468094 O -1.952003 -0.584026 0.619370 H -0.434309 -1.473626 1.557068 H -0.158249 0.256319 1.221579 C 1.639258 0.374154 -0.707467 O 0.852156 -2.150468 -0.465965 H -0.308896 -0.763932 -1.393988 N -2.364320 0.571171 -0.016475 O -3.540813 0.630579 -0.167658 O -1.518282 1.363508 -0.335306 C 2.645448 0.140643 0.366855 H 1.930288 0.107130 -1.715789 H 0.982359 1.233157 -0.631242 C 3.804802 1.138657 0.250022 H 2.183938 0.242832 1.351359 H 3.023233 -0.878584 0.291114 H 4.539806 0.961770 1.034210 H 4.304594 1.038313 -0.712961 H 3.450032 2.164995 0.340691 Rotational constants (GHz): 2.3638700 0.6363400 0.5491200 Vibrational harmonic frequencies (cm-1): i407.3076 40.6185 57.6164 67.9859 91.1810 112.1160 145.5548 217.0201 253.9828 274.4052 354.6000 382.3841 436.5693 483.1489 621.9831 667.1258 703.5331 760.3733 819.5732 849.6330 907.8791 920.0816 927.9589 943.8914 1021.7571 1050.5938 1061.6152 1102.2822 1124.4245 1213.1350 1292.2339 1316.8668 1337.0132 1346.8942 1390.3928 1404.0600 1408.1683 1475.4767 1484.3751 1493.8341 1501.2915 1512.1905 1609.7679 1761.4779 2976.5842 3063.4535 3065.9751 3115.0021 3121.7569 3135.8840 3140.2331 3141.0928 3183.2732 3233.7123 Zero-point correction (Hartree): 0.157476 1-ONO2-2-pentoxyl_ts2.mttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95132324 Electronic state : 2-A Cartesian coordinates (Angs): C -0.680396 0.899352 -0.781526 C 0.387032 0.728068 0.302472 O -1.993380 0.884378 -0.198797 H -0.593957 1.902766 -1.189890 H -0.627410 0.159458 -1.575042 C 1.542134 -0.840827 -0.558858 O 1.217374 1.613411 0.495730 H 0.116576 0.022810 1.105907 N -2.476962 -0.377294 0.091457 O -3.566661 -0.365954 0.563401 O -1.768287 -1.316162 -0.156936 C 2.722920 -1.015681 0.332709 H 0.743287 -1.571572 -0.519171 H 1.711084 -0.387595 -1.529747 C 3.856551 -0.044110 0.033527 H 2.407351 -0.922695 1.375998 H 3.075195 -2.048817 0.226956 H 4.697454 -0.207440 0.705388 H 4.212472 -0.174668 -0.989109 H 3.514876 0.982613 0.151382 Rotational constants (GHz): 2.9710900 0.6054400 0.5404000 Vibrational harmonic frequencies (cm-1): i418.6566 39.5931 54.3497 75.7275 108.2481 126.3938 153.1545 206.8756 263.7627 269.1068 373.4015 390.2318 427.8912 472.4147 625.0772 664.7782 703.2068 741.0503 819.3980 882.9910 899.6229 915.9209 933.3112 952.8315 1017.5201 1051.7410 1085.9455 1106.9415 1109.3223 1188.5857 1280.1777 1292.4829 1346.5198 1369.1086 1392.1260 1408.5941 1416.3917 1459.9084 1475.4437 1480.9230 1503.3544 1513.2122 1612.8213 1761.7652 2976.3182 3020.3941 3059.1182 3068.4172 3121.0790 3127.8869 3136.1143 3154.3853 3183.6962 3229.3953 Zero-point correction (Hartree): 0.157305 1-ONO2-2-pentoxyl_ts2.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95224062 Electronic state : 2-A Cartesian coordinates (Angs): C -0.759548 -1.195594 0.547542 C 0.450587 -0.856643 -0.325369 O -1.977782 -0.821511 -0.115623 H -0.833264 -2.277071 0.626235 H -0.731966 -0.743546 1.534929 C 1.645935 0.224593 1.074016 O 1.224082 -1.740545 -0.685621 H 0.348377 0.078397 -0.901357 N -2.280658 0.524734 -0.038935 O -3.294692 0.810393 -0.587298 O -1.513333 1.235307 0.553929 C 2.971132 0.390671 0.418699 H 0.991202 1.085904 1.151024 H 1.577167 -0.486106 1.888823 C 2.916933 1.168513 -0.891277 H 3.624380 0.913097 1.129283 H 3.415405 -0.591488 0.255156 H 3.919720 1.391522 -1.250822 H 2.411671 0.584779 -1.659947 H 2.385481 2.112987 -0.765537 Rotational constants (GHz): 2.2891200 0.6848100 0.6068000 Vibrational harmonic frequencies (cm-1): i400.0156 42.9264 54.7174 76.4626 102.1276 118.9997 166.5967 221.2850 261.2502 280.5576 371.1234 404.0716 426.5486 471.0572 626.0826 664.1502 701.5243 742.0783 819.8277 874.0918 892.7579 917.1260 932.7782 943.4122 1019.0312 1052.2721 1085.6663 1108.5512 1112.1379 1195.6942 1281.3895 1292.8534 1347.9118 1375.4128 1394.0060 1407.4444 1414.9889 1459.5226 1474.3482 1479.0237 1501.6092 1516.2584 1619.2199 1761.5424 2981.0040 3011.5014 3063.6157 3102.0825 3120.4890 3129.1199 3135.2670 3145.8064 3182.8478 3228.5394 Zero-point correction (Hartree): 0.157446 1-ONO2-2-pentoxyl_ts2.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95088184 Electronic state : 2-A Cartesian coordinates (Angs): C 0.889597 1.004785 0.771122 C -0.197446 1.068632 -0.305151 O 2.160984 0.676680 0.188830 H 1.040373 2.007723 1.161662 H 0.669321 0.312698 1.579196 C -1.656890 -0.237232 0.530485 O -0.843081 2.100922 -0.466664 H -0.079277 0.337225 -1.122806 N 2.339141 -0.666104 -0.082438 O 3.400071 -0.913933 -0.555227 O 1.433938 -1.412226 0.180727 C -2.777206 -0.239751 -0.449749 H -1.029742 -1.118215 0.605251 H -1.809525 0.304831 1.457152 C -3.944530 -1.098203 0.053543 H -3.111934 0.783936 -0.615714 H -2.429078 -0.626838 -1.409069 H -4.759858 -1.092056 -0.668626 H -3.634050 -2.131362 0.207294 H -4.326671 -0.716145 0.999898 Rotational constants (GHz): 2.3117600 0.6220100 0.5260100 Vibrational harmonic frequencies (cm-1): i390.9824 37.6562 59.8706 72.6887 81.8268 112.3936 135.9861 216.4763 244.9824 270.5617 353.4699 375.1571 430.4023 468.8409 611.2099 666.1043 702.6333 762.6668 819.5051 869.1359 903.8537 918.3188 928.7237 937.5106 1024.1491 1051.1409 1057.1471 1104.4711 1126.6483 1214.5498 1292.5440 1316.4348 1337.6391 1344.7235 1392.0299 1404.2625 1407.7111 1478.4588 1482.3985 1494.3706 1501.3721 1512.8095 1616.7073 1761.0709 2971.7107 3063.6220 3069.7702 3115.5754 3119.9688 3127.8855 3139.2208 3140.7961 3182.5912 3228.3789 Zero-point correction (Hartree): 0.157331 1-ONO2-2-pentoxyl_ts2.pmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95044139 Electronic state : 2-A Cartesian coordinates (Angs): C 0.194809 0.566286 -1.111083 C -0.410300 1.311216 0.082460 O 1.597383 0.385513 -0.965288 H -0.298524 -0.376270 -1.333846 H 0.125905 1.215210 -1.984734 C -1.563439 -0.072994 1.169020 O 0.317410 1.734396 0.980497 H -1.362955 1.810975 -0.160899 N 1.954083 -0.568915 -0.032158 O 3.116838 -0.585406 0.203269 O 1.082347 -1.275882 0.396064 C -2.276165 -1.009282 0.252928 H -0.764706 -0.474464 1.775299 H -2.161752 0.685554 1.660470 C -3.182974 -0.323977 -0.764106 H -1.560549 -1.672184 -0.235884 H -2.887228 -1.664613 0.887751 H -3.770233 -1.053097 -1.319204 H -3.873324 0.358919 -0.267576 H -2.608632 0.255919 -1.487930 Rotational constants (GHz): 2.2346700 0.8063700 0.7489200 Vibrational harmonic frequencies (cm-1): i448.2718 50.4331 73.3941 87.7551 117.2152 144.3135 194.7880 240.5438 289.6505 296.0334 339.9134 385.2355 430.0694 570.7198 672.7597 694.8704 763.3737 784.4639 822.4999 840.4323 870.6498 899.8605 930.3117 943.3058 957.0506 1044.6969 1095.7671 1115.1826 1131.2612 1194.2997 1276.6256 1297.0934 1356.0181 1369.6015 1375.1558 1407.5803 1417.6732 1469.7751 1475.5559 1486.0311 1506.4532 1508.9704 1604.9314 1767.8403 2962.3199 3007.0600 3061.7411 3092.3539 3099.7295 3125.2205 3143.0046 3145.5270 3162.1772 3249.9653 Zero-point correction (Hartree): 0.157989 1-ONO2-2-pentoxyl_ts2.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94974097 Electronic state : 2-A Cartesian coordinates (Angs): C 0.255502 0.511977 -0.872985 C -0.919209 1.395700 -0.473998 O 1.041394 0.299529 0.299700 H -0.074132 -0.440666 -1.285052 H 0.843512 1.040980 -1.624124 C -1.810990 0.169275 1.042533 O -0.753886 2.442315 0.142458 H -1.809724 1.243069 -1.107146 N 2.216940 -0.391619 0.073120 O 2.856778 -0.563393 1.060903 O 2.448227 -0.735004 -1.052400 C -1.910302 -1.248731 0.593715 H -1.082051 0.413845 1.802646 H -2.726656 0.745976 1.088725 C -2.796822 -1.459495 -0.628734 H -0.913840 -1.666093 0.434194 H -2.324972 -1.818301 1.436409 H -2.923201 -2.519236 -0.842077 H -3.784385 -1.026659 -0.466510 H -2.372312 -0.991510 -1.517374 Rotational constants (GHz): 1.7544700 0.7859600 0.6674400 Vibrational harmonic frequencies (cm-1): i398.7973 38.2739 51.1627 92.5540 123.8770 128.9934 171.6796 204.7681 234.6993 287.2333 315.0294 338.6353 420.6677 566.7257 627.7768 674.1299 754.0303 782.3141 820.7235 865.3989 897.9982 915.4853 934.3719 945.5837 969.7238 1033.8284 1091.4985 1108.8619 1125.3409 1191.7310 1264.2943 1275.4935 1356.3918 1368.6211 1387.6601 1418.1951 1421.9725 1469.5628 1477.2064 1504.2989 1506.5512 1511.0000 1621.8697 1761.2714 2968.9817 3002.5886 3065.2361 3079.3421 3085.5325 3129.2494 3140.9694 3145.5643 3149.3912 3248.8640 Zero-point correction (Hartree): 0.157360 1-ONO2-2-pentoxyl_ts2.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94797622 Electronic state : 2-A Cartesian coordinates (Angs): C 0.349764 0.205075 -0.864250 C -0.823769 1.153277 -0.650959 O 1.209427 0.335700 0.266683 H 0.021628 -0.827679 -0.973286 H 0.877382 0.510537 -1.769281 C -1.766452 0.238293 1.016801 O -0.654891 2.301449 -0.248571 H -1.696172 0.895674 -1.276111 N 2.389188 -0.376407 0.160825 O 3.090228 -0.265874 1.115053 O 2.566082 -1.008256 -0.843364 C -2.990371 -0.462458 0.531368 H -0.927964 -0.369320 1.338787 H -1.902751 1.146377 1.586755 C -2.712981 -1.661488 -0.367451 H -3.541820 -0.798202 1.419075 H -3.651377 0.249542 0.031997 H -3.630607 -2.201840 -0.592244 H -2.273568 -1.354803 -1.317135 H -2.022982 -2.355786 0.114212 Rotational constants (GHz): 1.9915600 0.6780100 0.6013700 Vibrational harmonic frequencies (cm-1): i444.3511 36.8870 51.8320 69.5635 112.7426 150.8438 170.3124 189.8392 224.1498 271.3757 316.3751 353.5508 403.6783 578.6361 650.1930 669.9655 747.6713 786.9530 821.3116 873.9453 899.7875 923.4379 927.1828 948.9102 970.1978 1033.0288 1095.7152 1115.7532 1128.4281 1186.8345 1263.2771 1281.1497 1355.2210 1372.9873 1382.1215 1417.4484 1421.2143 1467.4773 1476.6041 1502.6935 1507.6376 1509.8178 1609.6573 1761.1004 2962.5700 3010.8333 3061.8504 3076.0766 3081.6999 3127.0554 3140.1676 3142.8698 3144.2839 3245.9740 Zero-point correction (Hartree): 0.157264 1-ONO2-2-pentoxyl_ts2.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94924656 Electronic state : 2-A Cartesian coordinates (Angs): C -0.562573 0.830622 0.788463 C 0.556079 1.753801 0.321951 O -1.035355 0.125322 -0.359349 H -0.218298 0.130556 1.547827 H -1.362919 1.444585 1.203320 C 1.900853 0.311260 -0.522569 O 0.402188 2.523619 -0.618124 H 1.306510 1.952047 1.107003 N -2.142512 -0.666484 -0.117807 O -2.518781 -1.251695 -1.082595 O -2.579547 -0.680229 0.998748 C 2.070736 -0.822918 0.431014 H 1.338814 0.138042 -1.430403 H 2.723563 1.007690 -0.625306 C 3.218813 -1.737525 -0.020617 H 2.289936 -0.448185 1.434095 H 1.151060 -1.406442 0.489725 H 3.338213 -2.569341 0.672328 H 3.021024 -2.143709 -1.011693 H 4.158198 -1.187434 -0.061134 Rotational constants (GHz): 1.5755400 0.7852400 0.6109100 Vibrational harmonic frequencies (cm-1): i363.8448 33.2103 49.2293 91.2588 98.5014 123.0081 158.9687 187.7204 237.8571 249.9017 325.0258 334.0734 404.9335 563.9941 621.0582 660.3218 767.0375 783.9392 820.8844 867.8963 913.2173 921.0050 927.0290 949.0745 970.9482 1034.6796 1067.7408 1120.0634 1125.5369 1212.9907 1262.2341 1311.8397 1335.7773 1356.2744 1386.1086 1403.7973 1420.8221 1477.3638 1491.2728 1500.3183 1507.5760 1514.2432 1628.5165 1761.9235 2956.3010 3052.0560 3066.5093 3086.9140 3101.1588 3142.0428 3143.2086 3144.3358 3149.6027 3247.5607 Zero-point correction (Hartree): 0.157350 1-ONO2-2-pentoxyl_ts2.pppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94815352 Electronic state : 2-A Cartesian coordinates (Angs): C 0.110834 -1.115988 0.678163 C -1.295080 -1.475396 0.215447 O 0.750631 -0.440076 -0.401494 H 0.098265 -0.493124 1.570852 H 0.647528 -2.040227 0.904547 C -2.337914 0.318291 0.432805 O -1.535824 -1.753816 -0.959075 H -1.902265 -1.896241 1.035248 N 2.021818 0.009791 -0.108909 O 2.527841 0.601500 -1.008211 O 2.457865 -0.231648 0.982755 C -1.721142 1.376540 -0.424017 H -3.273061 -0.110506 0.098895 H -2.249665 0.424835 1.510218 C -0.732920 2.269387 0.317768 H -1.251677 0.907605 -1.291635 H -2.530658 1.991950 -0.830550 H -0.256978 2.974407 -0.361228 H -1.237885 2.838967 1.098426 H 0.056899 1.689103 0.794791 Rotational constants (GHz): 1.7431700 0.9509900 0.7454500 Vibrational harmonic frequencies (cm-1): i484.9401 37.4825 57.7983 78.6052 145.8346 156.4984 162.3524 183.4294 228.4713 253.2536 314.8017 373.9442 405.9306 578.9692 645.8671 663.3391 760.0370 791.8085 820.1616 875.2477 905.7727 917.6359 950.4295 966.2866 974.9312 1035.3788 1096.9883 1117.3375 1130.1603 1174.8659 1262.2242 1283.4714 1355.2433 1369.7190 1381.0307 1416.0108 1421.9848 1470.7792 1473.2417 1495.9166 1505.7147 1510.3896 1604.7304 1758.7474 2960.6577 3035.3107 3067.3495 3071.6004 3083.4754 3122.0369 3130.6796 3137.6240 3146.1341 3228.4806 Zero-point correction (Hartree): 0.157413 1-ONO2-2-pentoxyl_ts2.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94945783 Electronic state : 2-A Cartesian coordinates (Angs): C -0.381143 -1.236483 -0.304730 C 1.011971 -1.534371 0.232860 O -0.849779 -0.061456 0.351049 H -0.380952 -1.097353 -1.385358 H -1.029077 -2.081223 -0.061610 C 2.211846 -0.245992 -0.957214 O 1.342932 -1.247058 1.379664 H 1.488537 -2.373847 -0.301855 N -2.140432 0.293811 0.010673 O -2.507894 1.290424 0.545726 O -2.724534 -0.414127 -0.761918 C 1.736290 1.161568 -0.847232 H 3.140235 -0.494608 -0.457306 H 2.055014 -0.757541 -1.900977 C 1.887772 1.766140 0.542961 H 2.328793 1.745340 -1.566138 H 0.704335 1.243476 -1.195048 H 1.607972 2.818110 0.535652 H 1.260214 1.243087 1.260765 H 2.921734 1.690441 0.881127 Rotational constants (GHz): 1.8799600 0.8498500 0.7256100 Vibrational harmonic frequencies (cm-1): i439.9986 38.9795 52.7446 68.2591 130.0719 153.8177 173.0469 185.7997 224.4201 277.7255 317.2539 350.7811 421.4533 579.2876 648.1913 661.0654 752.4293 793.9807 820.7635 872.6506 899.7241 909.9555 939.1253 945.0725 969.9877 1031.7841 1098.8331 1117.4188 1132.4551 1197.4096 1261.6709 1273.7880 1356.1277 1368.9015 1378.1946 1419.0589 1422.5320 1464.1685 1474.1085 1500.1721 1502.8108 1508.4277 1619.2286 1760.5744 2957.6788 2990.9685 3070.5503 3074.2164 3081.7764 3125.0768 3130.1757 3139.8289 3164.8729 3221.9464 Zero-point correction (Hartree): 0.157265 1-ONO2-2-pentoxyl_ts2.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94871325 Electronic state : 2-A Cartesian coordinates (Angs): C -0.832609 -1.186723 -0.435150 C 0.517585 -1.772563 -0.039584 O -0.952187 0.082796 0.205462 H -0.920229 -1.074421 -1.515095 H -1.616259 -1.857247 -0.079800 C 1.827161 -0.291735 -0.815983 O 0.871337 -1.832755 1.135551 H 0.899144 -2.490598 -0.784073 N -2.189847 0.679298 0.051946 O -2.267191 1.739093 0.586830 O -3.014399 0.086600 -0.585201 C 2.214698 0.604070 0.310174 H 2.588023 -0.969302 -1.185141 H 1.171345 0.111232 -1.580845 C 3.221927 1.655444 -0.172186 H 1.332383 1.093675 0.718665 H 2.651459 0.006738 1.109535 H 3.512163 2.304892 0.652590 H 4.122703 1.184649 -0.566112 H 2.795133 2.278472 -0.958096 Rotational constants (GHz): 1.8050100 0.7559100 0.6015300 Vibrational harmonic frequencies (cm-1): i413.1884 41.6353 47.8733 62.3976 76.1570 132.0863 160.0104 171.5571 226.9878 242.0963 318.3808 331.7474 411.7490 568.4693 621.8504 647.0858 757.4826 779.8018 820.8551 886.1032 910.4830 922.3778 934.0508 954.9546 968.2827 1030.6648 1069.3534 1125.5065 1128.2977 1212.8309 1262.3238 1316.7053 1338.6921 1356.1884 1383.8407 1403.3582 1421.3435 1469.1274 1494.5172 1500.8363 1506.2213 1513.1678 1612.6114 1761.7203 2968.2543 3061.7487 3081.6909 3092.7270 3123.5683 3124.3779 3137.5977 3138.7561 3146.4532 3220.0068 Zero-point correction (Hartree): 0.157187 1-ONO2-2-pentoxyl_ts2.pptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95037496 Electronic state : 2-A Cartesian coordinates (Angs): C 0.736482 -1.127179 0.132809 C -0.711821 -1.283104 -0.308531 O 1.143814 0.195997 -0.208911 H 0.853265 -1.296781 1.202521 H 1.341574 -1.854978 -0.410462 C -1.630608 0.000787 1.115651 O -1.111090 -0.854748 -1.386373 H -1.215892 -2.134047 0.181985 N 2.482532 0.449767 0.023487 O 2.803425 1.560469 -0.254640 O 3.146031 -0.444988 0.468175 C -3.037882 0.172485 0.656740 H -1.448057 -0.629546 1.978802 H -0.953219 0.838928 1.000209 C -3.196111 1.249782 -0.407405 H -3.420470 -0.784372 0.289534 H -3.650638 0.415545 1.533164 H -4.236029 1.341717 -0.716146 H -2.870612 2.217038 -0.023440 H -2.595454 1.007661 -1.282177 Rotational constants (GHz): 2.5137800 0.6142100 0.5722800 Vibrational harmonic frequencies (cm-1): i426.5981 35.0084 48.5631 63.0262 128.2616 143.6677 171.0462 175.7661 217.3166 264.1617 323.7561 348.5092 399.1020 571.8373 617.7047 657.7588 742.5939 788.0276 821.0426 892.2320 903.8998 918.9063 937.8288 950.9213 968.3702 1032.2948 1095.3686 1111.1488 1129.2016 1187.8109 1261.7255 1280.6513 1356.0815 1370.2063 1385.3729 1418.0263 1422.2390 1460.0727 1473.0724 1502.9795 1505.1577 1512.1198 1626.6289 1762.6605 2956.5822 3019.2279 3058.8403 3069.0437 3079.3921 3125.5839 3135.1284 3136.8736 3155.2408 3225.1697 Zero-point correction (Hartree): 0.157064 1-ONO2-2-pentoxyl_ts2.pptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95149039 Electronic state : 2-A Cartesian coordinates (Angs): C -0.641635 -0.906391 -0.425210 C 0.781887 -1.004609 0.102276 O -1.294560 0.134890 0.298251 H -0.660090 -0.696283 -1.494114 H -1.143660 -1.857913 -0.241893 C 1.552742 0.825637 -0.660064 O 1.042410 -0.922736 1.297877 H 1.449556 -1.549233 -0.588671 N -2.639292 0.264828 0.006093 O -3.165884 1.145176 0.607536 O -3.107029 -0.494522 -0.795890 C 2.844575 1.030992 0.048523 H 1.590729 0.546563 -1.708577 H 0.710263 1.440955 -0.370834 C 3.868895 -0.066243 -0.216006 H 3.247302 1.998084 -0.278337 H 2.653757 1.119304 1.118005 H 4.832896 0.189945 0.219417 H 3.542245 -1.005208 0.229864 H 4.013773 -0.218793 -1.286816 Rotational constants (GHz): 3.1779400 0.5553700 0.5338000 Vibrational harmonic frequencies (cm-1): i412.9147 48.3579 54.6348 59.2854 108.1564 139.0355 175.0507 184.3904 222.6448 277.1291 321.8368 360.6967 403.2938 573.9002 621.7793 658.5566 744.2395 787.2716 821.1828 880.7275 900.8391 920.9025 937.5058 941.4512 967.8114 1029.1765 1096.2238 1111.0373 1129.0813 1196.1847 1262.6688 1282.3847 1357.8770 1373.5214 1389.2496 1411.7701 1422.1973 1459.8152 1471.8248 1500.2774 1503.3266 1515.4289 1631.2078 1762.1235 2953.9119 3014.0016 3061.9291 3078.2593 3107.2413 3123.4050 3132.9941 3134.4341 3146.6579 3229.2071 Zero-point correction (Hartree): 0.157189 1-ONO2-2-pentoxyl_ts2.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94980949 Electronic state : 2-A Cartesian coordinates (Angs): C -0.824695 -0.920275 -0.587921 C 0.533662 -1.396486 -0.092059 O -1.277202 0.087510 0.314031 H -0.768943 -0.525753 -1.601651 H -1.511813 -1.768029 -0.573801 C 1.670252 0.367261 -0.462505 O 0.753824 -1.606932 1.094648 H 1.119234 -1.904613 -0.878779 N -2.562264 0.530415 0.064141 O -2.919838 1.378301 0.817408 O -3.150433 0.031826 -0.854569 C 3.031264 0.056084 0.054333 H 1.535736 0.428898 -1.537705 H 1.050093 1.038045 0.119525 C 3.964693 1.262982 -0.103304 H 2.958605 -0.225726 1.104094 H 3.448026 -0.799030 -0.481360 H 4.956161 1.029045 0.282119 H 4.065711 1.548565 -1.150250 H 3.581177 2.122655 0.445404 Rotational constants (GHz): 2.4542900 0.5579400 0.5087000 Vibrational harmonic frequencies (cm-1): i395.4258 45.2353 46.1637 54.9978 78.9112 120.3050 155.6704 174.0116 222.1831 250.7537 319.4972 326.8837 399.1857 572.2883 613.0359 656.5943 759.3619 785.5684 820.6940 880.5056 911.5059 916.4663 933.5455 937.7335 968.3964 1034.0003 1066.7544 1127.2305 1129.0703 1213.0526 1261.3109 1315.5917 1336.8824 1356.8223 1384.4125 1404.9814 1421.5479 1477.6594 1493.9432 1502.0144 1504.0052 1513.0316 1633.3628 1761.5783 2953.1363 3063.4197 3068.2727 3080.5985 3116.2949 3125.2867 3136.6399 3139.8663 3140.8866 3227.6170 Zero-point correction (Hartree): 0.157054 1-ONO2-2-pentoxyl_ts2.ptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95083676 Electronic state : 2-A Cartesian coordinates (Angs): C 0.325712 0.061000 1.059911 C -0.430464 -0.842656 0.092354 O 1.269930 0.858810 0.363351 H -0.325972 0.775196 1.558148 H 0.819654 -0.554104 1.812325 C -1.738395 0.582300 -0.761378 O 0.129771 -1.276223 -0.912166 H -1.284095 -1.373671 0.547147 N 2.437416 0.181093 -0.005270 O 3.075875 0.780313 -0.807075 O 2.671184 -0.854679 0.540098 C -2.884945 0.777299 0.174182 H -0.986428 1.358693 -0.834486 H -1.933823 0.059597 -1.688654 C -3.941908 -0.316318 0.079518 H -2.525972 0.873607 1.203630 H -3.342037 1.747596 -0.055241 H -4.764302 -0.128817 0.767447 H -4.349235 -0.366345 -0.929995 H -3.523783 -1.294921 0.315393 Rotational constants (GHz): 3.2547800 0.6009700 0.5821700 Vibrational harmonic frequencies (cm-1): i443.6309 44.4012 46.8828 79.9700 97.5078 129.2325 145.5190 202.3130 274.8344 314.8193 321.9052 390.7056 430.6412 573.5537 655.8941 680.1749 745.9333 753.4550 809.5562 866.2328 886.9442 897.8397 916.1507 935.9456 943.4899 1032.9373 1090.9443 1111.2625 1121.1279 1184.7855 1279.4095 1290.2035 1352.8623 1366.0282 1371.4113 1407.9606 1421.2268 1465.5784 1477.2815 1480.3006 1502.6367 1507.4704 1613.9262 1782.0903 2969.6895 3018.8931 3052.8512 3068.8162 3098.2353 3135.0607 3143.3626 3146.5172 3154.9473 3239.5366 Zero-point correction (Hartree): 0.157265 1-ONO2-2-pentoxyl_ts2.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95014081 Electronic state : 2-A Cartesian coordinates (Angs): C 0.172598 -0.772764 -0.602890 C -0.425267 0.622181 -0.765623 O 1.089391 -0.795249 0.479885 H -0.573234 -1.520864 -0.348573 H 0.665388 -1.058990 -1.532528 C -1.762740 0.669446 0.871569 O 0.261226 1.613580 -0.520976 H -1.268653 0.674518 -1.475874 N 2.339162 -0.236172 0.191827 O 2.973910 -0.015501 1.170771 O 2.631499 -0.096268 -0.957032 C -3.133845 0.356241 0.371987 H -1.256048 -0.075002 1.476479 H -1.566252 1.689767 1.169014 C -3.303624 -1.051605 -0.186629 H -3.821395 0.491648 1.216919 H -3.435206 1.099994 -0.368900 H -4.348778 -1.257744 -0.409582 H -2.741081 -1.184433 -1.111373 H -2.959821 -1.799189 0.529962 Rotational constants (GHz): 2.8331700 0.6465800 0.6293400 Vibrational harmonic frequencies (cm-1): i454.6547 47.4996 59.5998 80.9682 108.1612 126.7851 185.8808 210.1820 285.0669 296.4329 331.5874 405.0363 435.4010 578.0019 670.2699 681.3069 741.2518 752.6583 809.6385 874.1057 889.8266 899.7713 917.8225 924.1365 949.7201 1034.5257 1096.9822 1114.3744 1123.7826 1186.7104 1281.8464 1293.1555 1356.5478 1371.1740 1375.1193 1407.0716 1417.8001 1467.9355 1475.3318 1483.1089 1506.7523 1511.8403 1606.6023 1781.6723 2962.2804 3008.5467 3060.4179 3076.9379 3099.2165 3125.7416 3139.1858 3143.4133 3166.9590 3242.9202 Zero-point correction (Hartree): 0.157602 1-ONO2-2-pentoxyl_ts2.ptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95070367 Electronic state : 2-A Cartesian coordinates (Angs): C 0.387789 -0.211750 1.079228 C -0.193603 -1.179294 0.054102 O 1.110065 0.824523 0.433181 H -0.381480 0.301745 1.650868 H 1.031853 -0.762585 1.765069 C -1.817051 -0.013402 -0.648996 O 0.405486 -1.396921 -0.995999 H -0.899527 -1.915430 0.475785 N 2.381263 0.449378 -0.015198 O 2.844570 1.235558 -0.774799 O 2.853520 -0.550757 0.433864 C -2.919522 -0.085643 0.354050 H -1.261220 0.913452 -0.736646 H -1.960128 -0.537071 -1.584849 C -4.103448 0.789424 -0.081839 H -3.257285 -1.117005 0.466854 H -2.574275 0.250921 1.333807 H -4.909624 0.732457 0.648473 H -3.800128 1.831351 -0.176790 H -4.491145 0.461280 -1.045422 Rotational constants (GHz): 2.8933500 0.5923400 0.5625500 Vibrational harmonic frequencies (cm-1): i410.4009 37.4963 57.2558 69.3191 86.3182 121.3982 146.8770 205.7334 252.3928 303.6490 319.5360 392.3805 425.3549 571.0595 635.8873 678.7667 748.7067 761.9447 809.1056 861.4460 888.8123 912.8468 916.3009 920.7985 943.1697 1035.3271 1068.7513 1120.1306 1122.6820 1212.5251 1285.4908 1317.7439 1335.7323 1356.1981 1368.1870 1405.3051 1407.4315 1472.5626 1481.1718 1494.2443 1500.6638 1512.3608 1617.9023 1781.9130 2963.9093 3059.8222 3066.3205 3096.4681 3100.0612 3138.9485 3141.5372 3142.7116 3157.4377 3237.7255 Zero-point correction (Hartree): 0.157348 1-ONO2-2-pentoxyl_ts2.ptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95067767 Electronic state : 2-A Cartesian coordinates (Angs): C -0.271634 0.614822 1.195855 C 0.273567 1.553888 0.122191 O -0.691723 -0.610929 0.618496 H 0.478681 0.333515 1.930634 H -1.102316 1.104664 1.705118 C 2.228712 0.881430 -0.144515 O -0.151502 1.472241 -1.031699 H 0.666841 2.504258 0.519479 N -1.904099 -0.534404 -0.074889 O -2.077585 -1.467467 -0.788894 O -2.615843 0.395412 0.156301 C 2.219912 -0.516367 -0.674885 H 2.474098 1.672750 -0.840092 H 2.594587 1.040333 0.865898 C 2.370950 -1.590834 0.395244 H 1.308158 -0.673428 -1.256843 H 3.041347 -0.601638 -1.394169 H 2.401444 -2.581251 -0.055420 H 3.293906 -1.449153 0.958845 H 1.536138 -1.580911 1.093805 Rotational constants (GHz): 1.9897100 0.9338300 0.7772500 Vibrational harmonic frequencies (cm-1): i479.8033 43.4104 65.4037 87.9542 110.6699 131.4432 163.8598 193.0929 250.4094 303.3094 356.9144 372.8650 443.7653 581.7031 644.0879 681.1171 745.9812 760.7299 809.9751 861.4989 892.8022 914.7335 923.8006 940.3750 964.9951 1037.2983 1096.9731 1113.9194 1126.2448 1174.4266 1283.9218 1290.5746 1354.3801 1366.9823 1371.6749 1405.9528 1419.2296 1464.0083 1470.7654 1477.5336 1503.4003 1510.1546 1602.5473 1781.1369 2969.9432 3034.0580 3067.3903 3077.4381 3094.8013 3121.7680 3137.0255 3149.5258 3157.1949 3227.3473 Zero-point correction (Hartree): 0.157495 1-ONO2-2-pentoxyl_ts2.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95279807 Electronic state : 2-A Cartesian coordinates (Angs): C 0.348576 -1.166877 0.880503 C -0.410373 -1.440029 -0.415481 O 0.801836 0.177010 0.918596 H -0.277203 -1.270524 1.763886 H 1.187116 -1.860027 0.955115 C -2.354345 -0.758359 0.102253 O -0.159656 -0.784909 -1.425153 H -0.826968 -2.458366 -0.486575 N 1.895535 0.435408 0.086044 O 2.057193 1.596656 -0.104246 O 2.541290 -0.497933 -0.283721 C -2.290444 0.647503 0.592652 H -2.785702 -0.922889 -0.877777 H -2.571096 -1.535445 0.827936 C -1.894475 1.666746 -0.468211 H -3.293026 0.888335 0.973719 H -1.629421 0.721191 1.459115 H -1.974479 2.678595 -0.074939 H -0.870942 1.504151 -0.797883 H -2.545960 1.586626 -1.339013 Rotational constants (GHz): 2.0296800 0.9625300 0.8148700 Vibrational harmonic frequencies (cm-1): i439.3393 58.1218 68.6442 93.4659 116.1345 136.3516 175.9652 199.4723 275.0474 301.7039 326.4143 398.8983 437.6832 582.3609 651.7243 679.4874 743.1778 759.1878 809.5553 864.2461 889.2105 909.2412 914.7965 928.4586 941.9003 1032.3316 1098.1468 1114.6324 1123.3486 1195.2249 1274.4512 1287.6450 1356.4959 1368.2877 1370.5812 1405.7875 1419.4132 1464.4487 1473.0383 1477.4949 1498.9668 1505.2925 1614.4779 1780.2156 2970.2639 2992.1538 3070.2914 3079.4139 3094.5768 3123.2459 3139.9276 3154.2385 3163.9829 3220.4117 Zero-point correction (Hartree): 0.157490 1-ONO2-2-pentoxyl_ts2.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95157063 Electronic state : 2-A Cartesian coordinates (Angs): C 0.554105 -0.851898 1.062008 C -0.090939 -1.491744 -0.166319 O 0.925277 0.490620 0.796508 H -0.127409 -0.784713 1.906826 H 1.423328 -1.442671 1.353057 C -2.098164 -0.887400 0.050458 O 0.162714 -1.062805 -1.290133 H -0.409823 -2.535975 -0.011144 N 2.060298 0.622396 -0.008150 O 2.190233 1.722945 -0.434871 O 2.764305 -0.334281 -0.132117 C -2.118797 0.602621 0.008486 H -2.464124 -1.407872 -0.826176 H -2.326652 -1.377027 0.992155 C -3.562221 1.118771 -0.063382 H -1.628574 1.018052 0.889481 H -1.558976 0.946350 -0.861584 H -3.572896 2.207391 -0.094396 H -4.061983 0.747878 -0.957747 H -4.139109 0.797881 0.803980 Rotational constants (GHz): 2.2364200 0.7622600 0.6643200 Vibrational harmonic frequencies (cm-1): i435.8686 42.9666 64.1152 80.1351 88.5697 129.1181 149.6691 204.8056 248.6159 305.0521 330.3473 378.6078 438.5058 579.8819 634.6721 679.7869 755.4785 761.7288 810.6625 857.8823 898.7781 911.1885 915.2316 925.6615 944.5989 1030.3263 1075.7875 1122.2945 1126.0946 1211.9401 1287.3839 1320.3197 1345.1254 1356.4360 1367.4400 1403.2475 1407.3690 1472.0909 1477.2429 1491.2641 1500.8375 1510.2164 1617.1701 1780.1331 2967.5990 3063.6826 3077.7457 3092.8071 3115.6435 3122.4766 3139.4014 3142.1793 3153.4766 3220.4302 Zero-point correction (Hartree): 0.157499 1-ONO2-2-pentoxyl_ts2.pttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95273835 Electronic state : 2-A Cartesian coordinates (Angs): C 0.743917 1.419522 -0.343743 C -0.382135 1.064525 0.620589 O 1.280813 0.246460 -0.934637 H 0.397701 2.018270 -1.182965 H 1.516398 1.969695 0.194078 C -1.901065 0.677365 -0.798707 O -0.343502 0.014868 1.259118 H -0.953557 1.932639 0.991935 N 2.146080 -0.473761 -0.103740 O 2.358123 -1.569133 -0.510128 O 2.589371 0.086636 0.852442 C -3.016753 0.022796 -0.058285 H -2.034146 1.706151 -1.114931 H -1.301409 0.062320 -1.460970 C -2.827919 -1.478309 0.111996 H -3.136582 0.503917 0.916965 H -3.947527 0.226086 -0.601163 H -3.662901 -1.915969 0.656500 H -2.764042 -1.968477 -0.859924 H -1.911219 -1.684342 0.661199 Rotational constants (GHz): 2.3385700 0.7416600 0.6810000 Vibrational harmonic frequencies (cm-1): i443.0475 33.9866 61.4113 82.7593 104.1555 128.5435 171.3928 196.4030 258.9736 302.3423 333.1213 401.6200 423.8657 572.7464 631.9990 679.9486 738.7927 749.7155 809.6939 885.7069 901.4382 907.1704 915.9738 926.1610 953.0054 1032.4941 1095.5707 1108.0925 1121.8861 1188.8329 1277.9420 1289.3271 1356.8309 1368.6140 1371.1413 1408.8161 1416.5414 1458.5391 1471.2129 1479.4668 1502.9119 1511.1544 1619.4833 1782.0945 2962.1597 3019.5497 3058.4931 3069.7610 3097.3521 3120.1472 3137.6704 3155.1494 3155.5837 3218.7715 Zero-point correction (Hartree): 0.157254 1-ONO2-2-pentoxyl_ts2.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95386871 Electronic state : 2-A Cartesian coordinates (Angs): C -0.644016 0.819366 1.090400 C 0.490048 0.886905 0.075098 O -1.436279 -0.339185 0.880048 H -0.278654 0.723000 2.110357 H -1.250888 1.721659 1.011811 C 1.758734 -0.583995 0.913762 O 0.336891 0.446585 -1.062160 H 1.238160 1.670545 0.287383 N -2.328246 -0.240686 -0.193437 O -2.772328 -1.294776 -0.512327 O -2.565725 0.849554 -0.617460 C 2.757648 -0.913035 -0.138657 H 2.100934 -0.014133 1.772526 H 0.976473 -1.305872 1.115538 C 3.616230 0.274926 -0.557041 H 3.399295 -1.711681 0.254428 H 2.239853 -1.327402 -1.003531 H 4.407108 -0.037877 -1.236154 H 3.009269 1.017871 -1.073543 H 4.083832 0.746275 0.309065 Rotational constants (GHz): 2.8981800 0.6454300 0.6380400 Vibrational harmonic frequencies (cm-1): i430.0517 44.0534 61.3096 90.1271 104.0726 120.2369 178.5795 204.0312 274.8724 308.6067 348.5810 401.8183 422.4495 573.7843 635.7401 679.8905 741.4716 751.9267 809.3478 887.4509 889.2990 910.5392 917.4870 922.0786 945.5848 1031.2035 1096.6429 1110.8957 1120.3174 1198.2937 1282.8412 1289.6819 1361.0271 1371.7578 1377.3993 1409.1636 1412.6922 1461.0314 1469.8718 1478.2922 1501.0231 1516.0774 1623.5284 1781.6655 2959.3990 3015.6589 3061.1246 3097.3089 3105.8169 3117.9389 3133.2717 3145.9178 3155.0543 3221.5155 Zero-point correction (Hartree): 0.157489 1-ONO2-2-pentoxyl_ts2.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95216694 Electronic state : 2-A Cartesian coordinates (Angs): C 0.783162 1.036193 -0.898834 C -0.218054 1.150071 0.245350 O 1.349182 -0.264409 -0.937893 H 0.316284 1.163575 -1.872632 H 1.559133 1.791638 -0.772685 C -1.830683 0.098130 -0.629999 O -0.050244 0.513025 1.281841 H -0.815094 2.078827 0.236151 N 2.338142 -0.492035 0.025140 O 2.595586 -1.644773 0.147314 O 2.821951 0.460474 0.557697 C -2.849066 -0.043316 0.446902 H -2.050565 0.777663 -1.447491 H -1.259491 -0.781771 -0.904048 C -4.074643 -0.815805 -0.056226 H -2.402442 -0.559688 1.295460 H -3.158652 0.943244 0.797548 H -4.812014 -0.918057 0.738841 H -4.547301 -0.302704 -0.893680 H -3.792950 -1.814656 -0.388282 Rotational constants (GHz): 2.7787700 0.6013500 0.5779100 Vibrational harmonic frequencies (cm-1): i418.6266 35.4678 60.7998 82.5376 87.6500 98.3994 149.8377 197.2794 247.0761 303.6229 324.0948 382.0147 423.3395 570.0324 618.7702 679.0256 746.3459 762.2885 809.0587 882.4402 890.3038 914.2268 916.1723 919.7042 938.6173 1033.0050 1068.2967 1119.1715 1128.0866 1213.6660 1287.7432 1315.8627 1335.9790 1357.4710 1369.2396 1404.4166 1408.4924 1471.8795 1478.8702 1493.0227 1501.4617 1512.1331 1624.1511 1781.7943 2957.3338 3063.6248 3069.1344 3097.0565 3115.6837 3120.3330 3139.9109 3140.9766 3156.5343 3218.4566 Zero-point correction (Hartree): 0.157246 1-ONO2-2-pentoxyl_ts2.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95184092 Electronic state : 2-A Cartesian coordinates (Angs): C 0.125366 -1.588136 0.510797 C 1.190325 -1.013206 -0.413592 O -0.858457 -0.642097 0.945398 H -0.357940 -2.431734 0.019284 H 0.589077 -1.922484 1.435163 C 1.816293 0.714969 0.612118 O 2.244617 -1.641492 -0.526780 H 0.835127 -0.356184 -1.221170 N -1.757250 -0.248255 -0.027069 O -2.482460 0.623492 0.335676 O -1.710256 -0.802983 -1.088897 C 0.855859 1.859078 0.555951 H 1.969955 0.231650 1.569837 H 2.716600 0.806134 0.016680 C 0.449203 2.286347 -0.851744 H -0.023438 1.662358 1.166986 H 1.372360 2.700738 1.038071 H -0.088877 3.231785 -0.824231 H 1.324792 2.410660 -1.490188 H -0.206718 1.555196 -1.325310 Rotational constants (GHz): 1.5169600 1.1482000 0.8098600 Vibrational harmonic frequencies (cm-1): i432.2144 43.6965 68.1989 83.2969 112.1683 136.8295 190.9638 214.9941 275.2118 318.0514 362.3842 368.8435 415.1980 458.0420 653.5329 674.0037 706.2697 774.3862 821.8282 852.8450 890.2333 892.9501 934.0621 938.6997 1010.0382 1058.4988 1093.1543 1115.9211 1129.0297 1197.6485 1277.9892 1284.8540 1335.7922 1372.5621 1384.2536 1408.1823 1421.1790 1468.4344 1474.8141 1477.5946 1504.0738 1507.4638 1596.3199 1757.0809 2997.1397 3010.8414 3064.8592 3102.8144 3116.8448 3133.9308 3136.9047 3146.4930 3168.9555 3230.8118 Zero-point correction (Hartree): 0.157584 1-ONO2-2-pentoxyl_ts2.tmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95004280 Electronic state : 2-A Cartesian coordinates (Angs): C -0.259251 -0.761448 0.986615 C 0.408389 -1.461792 -0.191973 O -0.812734 0.509390 0.633436 H -1.030098 -1.414610 1.390872 H 0.461195 -0.528119 1.767003 C 2.169492 -0.387403 -0.476971 O 0.857667 -2.595979 -0.024834 H 0.081946 -1.111808 -1.187181 N -1.982116 0.440939 -0.111423 O -2.379666 1.510841 -0.446274 O -2.442084 -0.643865 -0.324138 C 1.925340 1.072615 -0.705571 H 2.654381 -0.680126 0.447742 H 2.461373 -0.987617 -1.328366 C 2.032141 1.924219 0.553148 H 2.664235 1.413769 -1.439219 H 0.956539 1.227567 -1.188753 H 1.874022 2.976545 0.323911 H 1.288959 1.637491 1.294922 H 3.020132 1.820099 1.002017 Rotational constants (GHz): 1.5633100 1.0021200 0.6960500 Vibrational harmonic frequencies (cm-1): i468.9020 45.7218 62.1750 87.4515 98.1975 134.3103 154.6424 185.1057 267.9899 336.8235 350.1759 379.0848 402.2919 462.3911 665.9931 673.9172 708.8266 752.8503 818.8433 860.0597 892.4279 920.3015 938.0669 956.5744 1025.3697 1060.4491 1089.8924 1109.3353 1125.6531 1172.9725 1280.6225 1285.9004 1335.3408 1366.0042 1379.1445 1406.3671 1419.7224 1463.6096 1472.9968 1477.6088 1503.2018 1506.2347 1597.1327 1766.0008 2955.7662 3028.2109 3061.8299 3073.2527 3110.6704 3136.8263 3141.1240 3151.8698 3166.5489 3233.3666 Zero-point correction (Hartree): 0.157324 1-ONO2-2-pentoxyl_ts2.tmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95165877 Electronic state : 2-A Cartesian coordinates (Angs): C 0.970701 1.180237 0.723729 C -0.044109 1.587618 -0.336692 O 1.058295 -0.235783 0.920566 H 1.947074 1.584544 0.461527 H 0.666795 1.565056 1.693565 C -1.750440 0.542032 0.328357 O -0.422619 2.759256 -0.356066 H -0.060910 0.968491 -1.247921 N 1.747655 -0.918442 -0.068301 O 1.732569 -2.098287 0.087264 O 2.262103 -0.273366 -0.936583 C -1.851723 -0.744240 -0.422990 H -1.493408 0.484486 1.380219 H -2.467100 1.315548 0.084559 C -3.110725 -1.511356 0.004726 H -1.898750 -0.547139 -1.495171 H -0.975623 -1.366495 -0.236882 H -3.190366 -2.446747 -0.547440 H -3.078633 -1.745735 1.068150 H -4.007672 -0.923220 -0.186725 Rotational constants (GHz): 1.4062900 1.0018700 0.6637700 Vibrational harmonic frequencies (cm-1): i409.2451 43.5618 53.3854 60.9157 84.7956 113.1356 160.8045 196.6385 245.3448 319.7179 369.4314 372.1788 412.0398 456.2132 647.8922 675.3838 702.2921 764.9057 819.3821 861.7691 902.6672 917.0045 922.0556 937.0646 1021.2428 1049.5536 1075.8423 1122.1039 1127.4087 1214.9188 1281.5578 1319.2373 1333.7730 1338.6901 1383.6198 1403.3737 1407.9084 1472.6936 1475.1893 1492.6850 1500.8426 1509.7098 1601.6728 1761.6248 2986.2913 3065.1851 3069.5280 3107.7432 3111.2105 3135.7702 3141.8895 3142.7201 3170.9645 3234.1987 Zero-point correction (Hartree): 0.157416 1-ONO2-2-pentoxyl_ts2.tmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95295636 Electronic state : 2-A Cartesian coordinates (Angs): C -0.307537 0.395162 -0.877071 C 0.396318 0.978828 0.342728 O -1.212842 -0.661576 -0.541220 H -0.832419 1.192758 -1.399576 H 0.404290 -0.073599 -1.551046 C 1.462353 -0.684891 1.038194 O 1.279904 1.822180 0.173532 H -0.194998 0.953543 1.272376 N -2.421623 -0.241563 -0.002668 O -3.139341 -1.144800 0.284188 O -2.600788 0.937800 0.106620 C 2.872458 -0.566361 0.570857 H 1.288712 -0.533094 2.096053 H 0.837081 -1.448489 0.586350 C 3.046067 -0.632622 -0.941102 H 3.302764 0.357611 0.957572 H 3.428864 -1.387144 1.041425 H 4.099671 -0.699382 -1.206423 H 2.541277 -1.506376 -1.357909 H 2.642702 0.265587 -1.406740 Rotational constants (GHz): 2.5809200 0.6698500 0.6129300 Vibrational harmonic frequencies (cm-1): i449.1376 46.2687 64.6071 72.7338 108.6832 127.2095 194.3402 205.5952 292.8383 336.3156 349.2368 384.8039 421.3718 466.0573 656.5897 674.2863 704.3739 745.2694 818.2524 856.6013 906.3839 915.0303 933.0088 946.6510 1001.3441 1063.3192 1101.6607 1118.4918 1122.1170 1192.9949 1283.1277 1288.7257 1335.7951 1377.3654 1382.1956 1406.1654 1412.3506 1457.1520 1471.9799 1476.0103 1502.5778 1521.4796 1599.2252 1766.8205 2974.9581 3012.2462 3059.1163 3103.7378 3113.6432 3127.1745 3132.9204 3147.2935 3176.8649 3224.4656 Zero-point correction (Hartree): 0.157603 1-ONO2-2-pentoxyl_ts2.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95357779 Electronic state : 2-A Cartesian coordinates (Angs): C 0.239607 0.590545 0.867639 C -0.435151 1.166257 -0.367945 O 1.054985 -0.553554 0.593086 H 0.830573 1.369677 1.346223 H -0.508014 0.225603 1.567649 C -1.362572 -0.569805 -1.157675 O -1.363654 1.959684 -0.210936 H 0.177064 1.182519 -1.283549 N 2.292495 -0.267064 0.035403 O 2.927888 -1.242522 -0.206818 O 2.573467 0.885294 -0.133174 C -2.092315 -1.290159 -0.077220 H -1.957746 -0.023536 -1.879177 H -0.474037 -1.043240 -1.558634 C -3.220997 -0.487121 0.559071 H -2.509366 -2.197744 -0.535021 H -1.388857 -1.654283 0.674612 H -3.764191 -1.091127 1.283755 H -2.840011 0.403048 1.057456 H -3.925812 -0.150985 -0.201607 Rotational constants (GHz): 2.3160000 0.7545200 0.6469300 Vibrational harmonic frequencies (cm-1): i424.4176 46.0615 63.8312 67.7293 104.3275 135.5179 182.9656 211.3300 286.7376 322.4932 363.7264 389.1326 428.3599 455.0687 646.0087 677.8592 701.9183 758.7074 818.1748 855.6270 897.4304 903.5108 931.4522 939.6597 1008.9736 1060.6497 1099.3030 1113.7787 1122.1567 1197.6684 1274.0795 1284.1331 1335.8742 1370.9979 1384.3207 1407.0581 1421.3911 1463.1506 1472.1653 1484.3033 1498.9193 1508.0116 1603.1727 1764.7983 2984.1658 2999.6162 3069.6305 3079.9766 3108.8521 3133.8480 3138.4336 3149.5208 3168.0203 3230.8799 Zero-point correction (Hartree): 0.157479 1-ONO2-2-pentoxyl_ts2.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95295597 Electronic state : 2-A Cartesian coordinates (Angs): C 0.522030 0.764902 0.900560 C -0.163822 1.389329 -0.305782 O 1.043906 -0.545573 0.655296 H 1.315447 1.428225 1.241272 H -0.197793 0.621642 1.701995 C -1.505604 -0.147105 -0.839837 O -0.915803 2.345295 -0.115723 H 0.337540 1.240303 -1.275288 N 2.235736 -0.575409 -0.053078 O 2.622806 -1.680242 -0.262128 O 2.724869 0.473330 -0.363587 C -2.325873 -0.458139 0.365300 H -1.985538 0.424745 -1.624293 H -0.799721 -0.895186 -1.182361 C -3.552881 -1.296007 -0.018053 H -1.730158 -1.008775 1.094490 H -2.653198 0.473764 0.830489 H -4.147078 -1.525906 0.865329 H -4.184078 -0.755370 -0.722416 H -3.254902 -2.235939 -0.481670 Rotational constants (GHz): 1.9636900 0.7401100 0.5942000 Vibrational harmonic frequencies (cm-1): i416.8509 28.8187 64.1250 69.8378 86.3274 117.2841 154.4598 202.2461 249.3731 326.7604 366.3496 384.7133 411.0681 454.6439 637.9218 676.9391 702.1034 773.1116 818.6111 852.7436 902.4628 917.6669 927.9195 934.2776 1019.9849 1052.8687 1077.6726 1121.3364 1125.5528 1217.6091 1283.4789 1316.0103 1335.8405 1343.8418 1385.6297 1403.7164 1408.0493 1473.1102 1475.3777 1496.5512 1500.9220 1511.7159 1607.9865 1764.6386 2984.2523 3062.5428 3066.4824 3106.4643 3110.1540 3133.0998 3140.4249 3142.2106 3173.0961 3230.8673 Zero-point correction (Hartree): 0.157493 1-ONO2-2-pentoxyl_ts2.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95346034 Electronic state : 2-A Cartesian coordinates (Angs): C 0.665112 0.887066 0.852800 C -0.423828 0.832027 -0.210304 O 1.515378 -0.263584 0.844804 H 1.251713 1.793239 0.712411 H 0.228988 0.890297 1.848331 C -1.435668 -0.916245 0.418053 O -1.301414 1.692421 -0.206757 H -0.156380 0.292484 -1.134918 N 2.468480 -0.272433 -0.164780 O 3.144741 -1.250070 -0.153882 O 2.502170 0.668753 -0.905130 C -2.615266 -1.046564 -0.484345 H -0.598508 -1.590297 0.280481 H -1.622121 -0.621758 1.445037 C -3.810529 -0.212231 -0.044000 H -2.324249 -0.785002 -1.505976 H -2.891884 -2.106924 -0.524911 H -4.647163 -0.338717 -0.729030 H -4.141443 -0.513444 0.950548 H -3.544234 0.842678 -0.014010 Rotational constants (GHz): 2.7149200 0.6195500 0.5621700 Vibrational harmonic frequencies (cm-1): i430.9147 32.3364 46.4831 69.5706 98.0715 122.1461 157.3199 188.6960 259.6874 343.2602 369.0873 386.8063 402.2909 452.0831 626.0697 674.0718 703.8854 744.3868 818.0415 867.3242 897.7542 911.7525 929.2536 947.6944 1006.7293 1061.4738 1095.0063 1107.6758 1121.4136 1185.3969 1280.2593 1284.6644 1338.0389 1369.2962 1386.3337 1409.6275 1416.6513 1462.6485 1470.7302 1474.9244 1503.0160 1512.7704 1618.8765 1767.3854 2970.0785 3020.9001 3058.3813 3069.1573 3111.1451 3127.6191 3136.6436 3155.8244 3170.7314 3225.8873 Zero-point correction (Hartree): 0.157119 1-ONO2-2-pentoxyl_ts2.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17951473 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08137823 T1 diagnostic: 0.023992 E(MP2/Aug-CC-pVTZ) (Hartree): -551.03598984 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05752214 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05179065 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06888867 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03514925 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01662325 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95435344 Electronic state : 2-A Cartesian coordinates (Angs): C 0.731489 1.238522 0.530957 C -0.509643 0.916268 -0.288140 O 1.497889 0.078358 0.870826 H 1.346540 1.950603 -0.016772 H 0.452481 1.665636 1.490645 C -1.454825 -0.459880 1.009167 O -1.366803 1.784992 -0.437091 H -0.395817 0.094924 -1.016028 N 2.285368 -0.419012 -0.157365 O 2.887949 -1.396160 0.152137 O 2.272429 0.167845 -1.201924 C -2.846669 -0.583239 0.496169 H -0.781258 -1.298245 0.867366 H -1.304702 0.091460 1.929674 C -2.929990 -1.116492 -0.929530 H -3.383152 -1.259908 1.173458 H -3.343354 0.384489 0.565449 H -3.962534 -1.320524 -1.206549 H -2.536012 -0.383708 -1.632846 H -2.363657 -2.042996 -1.036169 Rotational constants (GHz): 2.1565000 0.6945500 0.6354500 Vibrational harmonic frequencies (cm-1): i416.9138 42.1679 46.1842 69.0722 102.2473 113.2100 167.2793 195.5086 269.4979 355.1734 376.3268 382.8593 410.3370 452.9188 629.9481 675.6356 701.7724 745.0164 818.5622 861.5162 897.4660 916.2623 926.4961 940.0197 1001.2602 1063.6492 1097.1431 1112.9215 1123.2434 1193.9253 1281.2008 1283.4852 1338.4851 1374.4520 1387.5474 1408.8816 1412.8682 1459.2978 1469.0476 1475.8706 1500.5674 1514.0141 1620.8641 1765.4120 2969.5753 3012.4912 3063.0366 3106.5723 3108.3260 3126.9938 3135.3126 3146.4624 3169.3560 3224.3409 Zero-point correction (Hartree): 0.157289 1-ONO2-2-pentoxyl_ts2.tmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95312308 Electronic state : 2-A Cartesian coordinates (Angs): C 0.864973 0.984272 0.832804 C -0.222822 1.133983 -0.222362 O 1.441765 -0.324951 0.857545 H 1.633879 1.735165 0.660626 H 0.452437 1.112068 1.830402 C -1.623510 -0.269563 0.515307 O -0.879895 2.170442 -0.259324 H -0.109981 0.491498 -1.113009 N 2.350445 -0.575569 -0.161806 O 2.796125 -1.677064 -0.124157 O 2.575837 0.311203 -0.934990 C -2.700029 -0.312819 -0.513365 H -0.961841 -1.123543 0.611745 H -1.848171 0.244385 1.443019 C -3.862048 -1.202146 -0.053222 H -3.059170 0.699595 -0.698581 H -2.301634 -0.695189 -1.454591 H -4.645226 -1.225786 -0.809757 H -3.528028 -2.224356 0.122830 H -4.295420 -0.824262 0.872396 Rotational constants (GHz): 2.0866300 0.6401200 0.5474100 Vibrational harmonic frequencies (cm-1): i407.1669 40.4049 42.4930 66.6358 79.1556 99.1133 130.8631 191.8729 242.0897 326.1789 368.0798 382.8490 400.0655 451.5138 624.8536 673.7707 703.9171 760.3928 818.2772 857.8685 900.3745 916.3878 923.1270 934.9717 1012.6635 1055.2037 1071.9616 1115.4472 1126.6095 1213.7126 1281.3461 1317.3425 1334.3944 1341.2258 1381.9739 1404.6800 1408.0767 1471.0656 1477.7774 1494.7709 1501.0466 1512.6365 1623.8333 1766.9114 2961.5384 3064.2489 3070.6973 3109.4384 3113.8614 3125.5336 3140.2065 3140.4035 3168.9559 3223.8569 Zero-point correction (Hartree): 0.157118 1-ONO2-2-pentoxyl_ts2.tpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95119109 Electronic state : 2-A Cartesian coordinates (Angs): C -0.182198 -1.236687 0.083355 C 1.211886 -1.230432 -0.531488 O -0.871944 -0.114668 -0.478316 H -0.686112 -2.162658 -0.191822 H -0.144904 -1.160719 1.169070 C 2.200269 0.203246 0.671215 O 1.939152 -2.206331 -0.357875 H 1.339836 -0.560729 -1.397695 N -2.154355 0.071161 0.002357 O -2.692550 1.027079 -0.459555 O -2.561986 -0.720898 0.802831 C 1.447377 1.487543 0.763223 H 2.234514 -0.428990 1.549803 H 3.115324 0.201420 0.091241 C 1.366515 2.263805 -0.545144 H 0.450511 1.319897 1.176465 H 1.969248 2.096864 1.514024 H 0.906523 3.237943 -0.389762 H 2.362721 2.422175 -0.959589 H 0.768344 1.730355 -1.281881 Rotational constants (GHz): 1.6277400 0.9004900 0.6566800 Vibrational harmonic frequencies (cm-1): i429.8360 31.8659 48.7719 72.6042 131.8707 160.7283 162.6732 173.2502 224.7392 283.1112 327.7646 367.6678 423.0139 456.5632 657.8115 687.9881 749.6904 753.6865 817.6262 845.3197 897.9982 915.3358 937.0903 952.4934 1022.0788 1070.6873 1092.6916 1114.2810 1119.0769 1191.0221 1246.4520 1275.8116 1333.6895 1367.9539 1377.5000 1415.6146 1421.9380 1465.5058 1474.4855 1498.8068 1504.3007 1509.4225 1608.8556 1762.1980 2979.6655 2998.5019 3068.9345 3081.1589 3092.4549 3138.6108 3139.9426 3146.9538 3151.3943 3232.7611 Zero-point correction (Hartree): 0.157154 1-ONO2-2-pentoxyl_ts2.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95098822 Electronic state : 2-A Cartesian coordinates (Angs): C 0.796881 1.195932 0.079373 C -0.574672 1.623399 -0.421015 O 0.958299 -0.184460 -0.264485 H 1.555592 1.793509 -0.426809 H 0.880396 1.343885 1.154129 C -1.816579 0.221655 0.566964 O -1.025811 2.703166 -0.041146 H -0.880263 1.179214 -1.382108 N 2.215947 -0.697935 -0.000071 O 2.324925 -1.843866 -0.302517 O 3.020212 0.041246 0.489557 C -2.215080 -0.819808 -0.424821 H -1.122052 -0.072757 1.345980 H -2.574375 0.925932 0.884432 C -3.108434 -1.875814 0.240360 H -2.758484 -0.356300 -1.249777 H -1.329592 -1.301557 -0.839505 H -3.407873 -2.630635 -0.485543 H -2.579594 -2.375389 1.051383 H -4.009081 -1.421223 0.651881 Rotational constants (GHz): 1.5515200 0.7893200 0.5523000 Vibrational harmonic frequencies (cm-1): i396.7332 44.0156 50.9875 66.9543 84.4524 134.9342 164.4650 180.6496 229.0183 249.2405 322.5240 365.5391 406.8418 463.4733 642.7439 664.6808 751.4725 763.7069 819.4189 867.2312 914.5419 918.8062 919.5550 955.1964 1030.5761 1061.9216 1088.3046 1116.9401 1127.6810 1214.6023 1246.7027 1319.3504 1333.7219 1338.7012 1373.1086 1403.7248 1419.6933 1475.2870 1494.5253 1500.5119 1502.1267 1511.3354 1607.5171 1764.6301 2981.4416 3064.4162 3070.4490 3089.0491 3115.0369 3135.2373 3140.3375 3142.0282 3152.7678 3234.3283 Zero-point correction (Hartree): 0.157277 1-ONO2-2-pentoxyl_ts2.tppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95247443 Electronic state : 2-A Cartesian coordinates (Angs): C 0.375288 -0.731137 -0.476155 C -0.807482 -1.315038 0.283893 O 1.277054 -0.209610 0.506514 H 0.859189 -1.533487 -1.033479 H 0.062661 0.048814 -1.166969 C -1.620772 0.400259 1.191793 O -1.761608 -1.761463 -0.356509 H -0.560649 -1.701171 1.285225 N 2.469530 0.267332 -0.008217 O 3.202778 0.691838 0.827067 O 2.620603 0.203862 -1.194512 C -2.798174 0.834836 0.389490 H -1.824743 -0.041720 2.158828 H -0.725933 1.012617 1.158683 C -2.460479 1.309094 -1.018158 H -3.526192 0.024358 0.348948 H -3.274779 1.650133 0.948965 H -3.331080 1.755504 -1.495321 H -1.667652 2.059401 -1.001193 H -2.138443 0.469121 -1.631826 Rotational constants (GHz): 2.2386000 0.6478200 0.6145400 Vibrational harmonic frequencies (cm-1): i435.9698 42.7657 47.6965 82.7701 121.8601 152.6388 172.4859 204.4930 225.6725 282.2781 331.3779 370.4130 416.4819 466.9949 647.3081 674.6013 743.4502 753.2593 818.7690 860.0684 910.0021 919.0240 941.1794 956.5625 1014.8840 1080.3542 1101.2581 1118.3490 1122.1259 1192.3940 1249.7923 1284.9400 1333.4298 1372.6287 1376.3145 1410.8247 1419.2010 1457.4513 1472.7533 1496.8337 1504.0589 1519.1375 1602.0176 1764.5167 2984.7441 3011.4096 3059.8197 3092.2813 3103.2680 3132.0724 3134.1726 3147.8169 3157.8412 3229.5385 Zero-point correction (Hartree): 0.157395 1-ONO2-2-pentoxyl_ts2.tppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95367684 Electronic state : 2-A Cartesian coordinates (Angs): C 0.274286 0.918290 0.377743 C -0.918765 1.378333 -0.442537 O 1.133185 0.185123 -0.501572 H 0.795877 1.797547 0.757178 H -0.044886 0.303802 1.217541 C -1.615626 -0.481098 -1.214055 O -1.894849 1.839741 0.146895 H -0.691960 1.660241 -1.482829 N 2.329888 -0.212830 0.069104 O 3.030925 -0.809862 -0.684315 O 2.513517 0.074154 1.217057 C -1.686073 -1.477507 -0.109597 H -2.551974 -0.075625 -1.577144 H -0.845810 -0.616356 -1.963899 C -2.679439 -1.123169 0.990922 H -1.978722 -2.432393 -0.567479 H -0.689191 -1.658489 0.299294 H -2.737299 -1.919622 1.730709 H -2.398959 -0.197651 1.491399 H -3.674822 -0.973983 0.572118 Rotational constants (GHz): 2.0367600 0.7330400 0.6599200 Vibrational harmonic frequencies (cm-1): i406.5920 40.7913 56.8164 91.7837 131.6986 137.3498 178.4417 206.1363 243.6966 291.8214 334.9383 365.6750 417.9130 470.8089 645.0278 664.3005 750.3316 757.6642 818.7883 859.6046 897.6655 909.1893 940.0530 951.1349 1021.2418 1084.2155 1097.1545 1113.3769 1118.3177 1197.1167 1248.4525 1272.9213 1333.9289 1369.6538 1375.4307 1418.4225 1421.4918 1467.7378 1474.8060 1498.4529 1506.7794 1509.3107 1610.3493 1764.4136 2986.1940 3000.3048 3069.9373 3075.4066 3088.8384 3136.9511 3139.2695 3149.0946 3151.7721 3235.0881 Zero-point correction (Hartree): 0.157417 1-ONO2-2-pentoxyl_ts2.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95299143 Electronic state : 2-A Cartesian coordinates (Angs): C -0.544699 1.054195 -0.342172 C 0.637135 1.644644 0.409080 O -1.123339 0.046380 0.493656 H -1.271830 1.846790 -0.521988 H -0.225712 0.638362 -1.295491 C 1.760807 -0.100894 0.835978 O 1.444893 2.329229 -0.216055 H 0.488864 1.774074 1.493004 N -2.299949 -0.494997 0.004855 O -2.767191 -1.321213 0.722422 O -2.695924 -0.088863 -1.049625 C 1.977208 -0.799776 -0.462142 H 2.604650 0.436325 1.250460 H 1.100930 -0.559988 1.562439 C 3.044802 -1.892499 -0.317043 H 1.046118 -1.252838 -0.806302 H 2.297366 -0.076379 -1.214462 H 3.197366 -2.403042 -1.266949 H 3.995747 -1.462875 -0.004077 H 2.747115 -2.633729 0.423979 Rotational constants (GHz): 1.7086700 0.7446900 0.5891500 Vibrational harmonic frequencies (cm-1): i396.7029 36.0177 49.3463 86.7486 98.0419 136.6658 158.1838 196.3518 235.1044 257.0163 339.1559 363.1352 406.3429 468.5573 631.6958 661.7922 751.5658 771.3354 818.8591 856.8973 908.3460 919.2994 927.4489 952.8874 1027.6221 1068.6025 1088.7444 1116.6655 1123.6703 1217.5140 1248.3860 1314.3070 1334.9623 1342.0417 1375.5016 1404.9880 1419.5106 1477.8685 1492.4593 1501.0414 1503.8200 1512.4093 1615.5324 1764.6111 2985.7012 3061.8640 3066.0063 3089.7374 3105.4022 3137.7067 3139.8914 3142.3584 3154.7619 3236.3015 Zero-point correction (Hartree): 0.157423 1-ONO2-2-pentoxyl_ts2.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95322569 Electronic state : 2-A Cartesian coordinates (Angs): C 0.650422 0.929421 0.052356 C -0.700505 0.878960 -0.643081 O 1.374370 -0.238159 -0.348319 H 1.178712 1.823936 -0.279271 H 0.530926 0.964836 1.133293 C -1.433226 -0.966563 0.109186 O -1.563239 1.691423 -0.317896 H -0.696890 0.418995 -1.645187 N 2.684733 -0.278475 0.095839 O 3.268926 -1.251506 -0.260882 O 3.065289 0.636151 0.768429 C -2.870551 -1.010239 -0.282547 H -0.730312 -1.597509 -0.420259 H -1.201518 -0.799638 1.155672 C -3.785988 -0.270654 0.683301 H -2.983929 -0.610612 -1.294600 H -3.167517 -2.063580 -0.350875 H -4.824006 -0.332243 0.360883 H -3.717666 -0.702918 1.682261 H -3.504612 0.779244 0.741267 Rotational constants (GHz): 2.9152000 0.5580000 0.5026900 Vibrational harmonic frequencies (cm-1): i413.2177 30.7010 49.8143 66.0046 120.9441 129.3229 170.4329 177.0954 220.3875 262.0385 344.7019 370.1628 397.5801 461.7577 619.7407 666.7734 741.8877 752.2854 818.8342 871.5479 902.3372 915.5712 946.0300 948.6630 1021.5839 1082.2423 1097.3393 1108.8288 1120.3198 1184.1279 1246.5525 1280.9370 1335.5242 1368.2320 1377.6556 1415.5167 1419.9257 1460.1374 1471.7105 1500.7341 1503.0993 1512.3225 1621.9094 1765.7241 2977.6589 3021.2247 3059.2372 3068.0866 3088.9216 3130.2180 3136.0694 3151.8351 3153.6841 3231.2064 Zero-point correction (Hartree): 0.156959 1-ONO2-2-pentoxyl_ts2.tptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17902212 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08124574 T1 diagnostic: 0.024333 E(MP2/Aug-CC-pVTZ) (Hartree): -551.03487305 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05707405 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05114917 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06884961 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03695973 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01795359 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95423382 Electronic state : 2-A Cartesian coordinates (Angs): C 0.680528 0.989233 0.030348 C -0.771365 0.925868 -0.413929 O 1.263329 -0.284708 -0.262718 H 1.187187 1.767611 -0.541303 H 0.754333 1.219147 1.091367 C -1.443219 -0.724341 0.741299 O -1.537150 1.825106 -0.074873 H -0.956282 0.324485 -1.319857 N 2.628381 -0.352321 -0.045237 O 3.091288 -1.416002 -0.309393 O 3.167672 0.631326 0.373729 C -2.928541 -0.644266 0.699798 H -0.955268 -1.512029 0.178329 H -0.947684 -0.448642 1.664663 C -3.507822 -0.773019 -0.704413 H -3.315262 -1.453309 1.332527 H -3.253313 0.290246 1.157253 H -4.593384 -0.843445 -0.670883 H -3.249945 0.100182 -1.302759 H -3.127642 -1.664618 -1.205263 Rotational constants (GHz): 2.7160500 0.5832900 0.5178800 Vibrational harmonic frequencies (cm-1): i398.3398 46.3376 51.8155 66.4662 106.4326 127.1578 178.4392 186.7898 222.8278 273.5095 353.3854 376.6148 407.8057 462.9393 626.7298 666.5659 742.0460 752.4689 818.8169 864.4937 897.0102 913.5575 938.5965 949.7679 1017.2812 1085.0725 1098.0973 1112.4354 1119.1923 1194.1144 1246.0881 1282.5458 1335.9572 1371.8744 1378.8893 1412.2052 1419.8542 1459.6780 1470.8550 1500.2097 1502.6046 1516.2097 1624.4794 1764.6184 2972.3996 3013.9288 3063.6152 3087.9945 3105.4296 3129.2201 3135.5265 3146.6099 3151.3708 3226.9908 Zero-point correction (Hartree): 0.157139 1-ONO2-2-pentoxyl_ts2.tptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95271981 Electronic state : 2-A Cartesian coordinates (Angs): C 0.832594 1.014775 0.159766 C -0.535927 1.259156 -0.456354 O 1.311219 -0.229946 -0.359681 H 1.499048 1.822849 -0.143305 H 0.773695 0.988713 1.245992 C -1.588441 -0.434570 0.282859 O -1.213227 2.195176 -0.042055 H -0.674088 0.851230 -1.471864 N 2.609809 -0.539957 0.004311 O 2.987290 -1.573817 -0.447589 O 3.183258 0.238130 0.711101 C -2.977270 -0.264028 -0.226635 H -0.969773 -1.212359 -0.149582 H -1.417635 -0.242726 1.336218 C -3.886859 -1.389661 0.281980 H -3.364133 0.702198 0.095474 H -2.975128 -0.265129 -1.318175 H -4.900875 -1.256979 -0.092816 H -3.527175 -2.364277 -0.047005 H -3.925506 -1.394198 1.370985 Rotational constants (GHz): 2.2592800 0.5703500 0.4795500 Vibrational harmonic frequencies (cm-1): i381.6654 43.4286 45.5210 55.8191 76.9117 116.1384 157.1315 175.0029 222.4364 248.8209 326.1484 370.0794 396.4430 459.9048 611.1051 667.2719 751.5213 760.4795 818.4911 860.8772 902.4462 912.8241 927.8105 950.8426 1024.6596 1061.9972 1086.9186 1115.6668 1127.2875 1212.9081 1246.7428 1316.8766 1333.8104 1339.3914 1375.4151 1404.5841 1419.3169 1477.1975 1495.1149 1499.9057 1501.5691 1513.6516 1628.5943 1764.6505 2972.4733 3064.2962 3071.2619 3088.2425 3116.4822 3128.8739 3140.5000 3140.9899 3150.1787 3228.3358 Zero-point correction (Hartree): 0.156978 1-ONO2-2-pentoxyl_ts2.ttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94816389 Electronic state : 2-A Cartesian coordinates (Angs): C -0.325653 -0.799961 0.884080 C 0.403985 -1.451952 -0.295370 O -1.725436 -0.643758 0.615856 H -0.307075 -1.504251 1.712027 H 0.107695 0.145520 1.197466 C 1.673282 0.028711 -1.040077 O 1.231518 -2.336648 -0.062289 H -0.151911 -1.422173 -1.248264 N -2.067614 0.486722 -0.098653 O -3.232041 0.569400 -0.317842 O -1.183588 1.240405 -0.406968 C 2.531845 0.524531 0.083323 H 2.127129 -0.627620 -1.769316 H 0.917422 0.700371 -1.429200 C 2.175349 1.938627 0.532279 H 2.475921 -0.175707 0.923148 H 3.577023 0.490011 -0.233544 H 2.790415 2.249199 1.375323 H 2.331713 2.648659 -0.279656 H 1.128484 2.014011 0.827115 Rotational constants (GHz): 1.7960700 0.8675800 0.6652800 Vibrational harmonic frequencies (cm-1): i484.5212 28.9487 56.1117 82.5911 93.5193 132.2838 161.3812 198.9715 250.8244 305.1969 363.3205 388.4772 419.7543 477.8551 629.0829 678.4077 696.3074 762.4100 818.8544 843.5087 908.8814 928.8777 951.5693 970.6506 1029.1782 1045.2753 1089.8689 1096.3221 1115.7160 1175.0812 1277.2818 1291.2802 1333.7413 1363.9212 1380.5197 1404.3009 1420.0673 1472.3339 1479.4804 1481.4316 1500.4903 1512.0416 1583.0008 1760.4019 2962.2809 3041.0356 3067.3228 3069.1522 3125.2685 3133.2692 3142.8480 3146.0432 3183.4530 3245.5667 Zero-point correction (Hartree): 0.157366 1-ONO2-2-pentoxyl_ts2.ttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95202766 Electronic state : 2-A Cartesian coordinates (Angs): C -0.494765 1.258011 -0.620462 C 0.668797 1.453693 0.341697 O -1.688213 0.878362 0.072405 H -0.722818 2.227254 -1.064414 H -0.250645 0.555059 -1.409860 C 1.035384 -0.529448 1.024260 O 1.758312 1.792184 -0.115476 H 0.374931 1.690943 1.377567 N -2.107234 -0.435279 -0.083446 O -3.057896 -0.692314 0.582652 O -1.499858 -1.140893 -0.837354 C 1.672443 -1.288604 -0.088225 H 1.669373 -0.236217 1.852273 H 0.016703 -0.771675 1.304279 C 3.166248 -1.026787 -0.223444 H 1.489410 -2.354450 0.096734 H 1.157159 -1.080238 -1.028962 H 3.589885 -1.611030 -1.038612 H 3.350758 0.027924 -0.419526 H 3.688481 -1.300521 0.693873 Rotational constants (GHz): 2.0742700 0.8261300 0.6679600 Vibrational harmonic frequencies (cm-1): i416.4483 44.2268 66.9622 81.3658 84.4767 137.9620 168.3513 198.4912 259.5975 335.0004 362.5038 385.4769 412.2411 454.1302 625.5269 679.9065 692.5515 735.0503 810.6937 843.0108 891.7894 899.1028 929.4165 947.5979 1000.5122 1081.3053 1092.1086 1108.6799 1113.7322 1184.5946 1275.0021 1279.5761 1333.6366 1363.9402 1371.4657 1407.3812 1417.1460 1457.2295 1472.1967 1474.7547 1504.0746 1512.7740 1617.4000 1763.3542 2975.7500 3017.2754 3067.0216 3076.3523 3101.8950 3135.2838 3138.5411 3154.4053 3186.3789 3228.5498 Zero-point correction (Hartree): 0.157097 1-ONO2-2-pentoxyl_ts2.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95183271 Electronic state : 2-A Cartesian coordinates (Angs): C -0.728496 1.330888 -0.594010 C 0.397795 1.755702 0.339082 O -1.774679 0.669709 0.126306 H -1.190094 2.234726 -0.991932 H -0.364613 0.725012 -1.417033 C 1.276503 -0.100972 0.874155 O 1.358702 2.361738 -0.128119 H 0.101405 1.861378 1.396257 N -1.884578 -0.700924 -0.049833 O -2.719865 -1.184997 0.644039 O -1.164910 -1.232548 -0.847230 C 2.013821 -0.590144 -0.323450 H 1.868944 0.304125 1.685234 H 0.393683 -0.644953 1.193919 C 2.714559 -1.919053 -0.010811 H 1.326317 -0.742586 -1.155612 H 2.744376 0.158976 -0.626780 H 3.265325 -2.270286 -0.882371 H 3.418318 -1.805053 0.813330 H 1.989309 -2.684610 0.264063 Rotational constants (GHz): 1.5438000 0.9640700 0.6675100 Vibrational harmonic frequencies (cm-1): i396.2652 32.5774 54.9710 75.8227 115.6678 117.0855 153.6594 194.0966 258.1851 327.9418 348.1935 382.7530 407.5685 456.2100 622.3089 679.4606 692.3346 760.5056 810.4366 840.5840 900.9417 916.8454 923.2860 932.0626 1012.4008 1057.1277 1089.3238 1106.9799 1125.3833 1211.9679 1281.6637 1319.0346 1332.7436 1341.8334 1373.8685 1401.8945 1408.6539 1472.0901 1475.0953 1493.5926 1500.3309 1511.1693 1620.7675 1762.8088 2973.2169 3063.5121 3084.0172 3101.2059 3121.9035 3131.7921 3140.3383 3142.8319 3186.2769 3224.4258 Zero-point correction (Hartree): 0.157357 1-ONO2-2-pentoxyl_ts2.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95223419 Electronic state : 2-A Cartesian coordinates (Angs): C 0.724774 1.411141 0.267329 C -0.635567 1.252628 -0.397147 O 1.741585 0.716900 -0.462563 H 1.006562 2.462968 0.210344 H 0.697736 1.103984 1.307419 C -0.950362 -0.832333 -0.188406 O -1.621329 1.755771 0.136910 H -0.601260 1.077889 -1.486539 N 2.226513 -0.453791 0.106616 O 2.973433 -1.033645 -0.614586 O 1.868200 -0.740445 1.212028 C -2.358557 -1.056070 -0.623211 H -0.158375 -1.147472 -0.859852 H -0.723247 -0.919923 0.867606 C -3.378127 -0.812093 0.480896 H -2.578015 -0.425857 -1.490105 H -2.436827 -2.087840 -0.985945 H -4.390249 -0.991298 0.122095 H -3.196068 -1.479676 1.323707 H -3.313924 0.215480 0.833883 Rotational constants (GHz): 2.1820500 0.7291700 0.6206500 Vibrational harmonic frequencies (cm-1): i422.2567 44.3003 60.5416 78.2171 96.1903 127.7942 144.6056 191.2532 260.9591 334.4869 365.1905 390.0172 404.7330 450.1583 620.4237 681.5135 690.2526 742.7035 811.0033 848.1922 910.0982 913.7881 927.2654 955.8286 999.8150 1085.4890 1091.5152 1104.0673 1121.4272 1188.2081 1279.5006 1284.0611 1336.0429 1370.9401 1375.2928 1409.9622 1415.5805 1461.2967 1472.6424 1477.7202 1503.0075 1513.2019 1620.3780 1765.7527 2962.2685 3022.1385 3059.1083 3068.6295 3099.3111 3123.4544 3136.6750 3154.4436 3187.4420 3225.2970 Zero-point correction (Hartree): 0.157112 1-ONO2-2-pentoxyl_ts2.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95317018 Electronic state : 2-A Cartesian coordinates (Angs): C -0.726825 1.458520 0.018337 C 0.741915 1.174566 0.296933 O -1.567822 0.557624 0.747265 H -0.962112 2.446163 0.416062 H -0.945644 1.439512 -1.044091 C 0.954230 -0.762651 -0.541776 O 1.603418 1.822112 -0.292554 H 0.939289 0.714363 1.281005 N -2.196684 -0.439472 0.013584 O -2.766836 -1.221257 0.704954 O -2.114391 -0.406450 -1.180216 C 2.423640 -0.994019 -0.595374 H 0.385336 -1.319460 0.197878 H 0.437063 -0.569391 -1.472870 C 3.104937 -0.967058 0.768015 H 2.578422 -1.974382 -1.063651 H 2.878321 -0.257992 -1.258321 H 4.142515 -1.285674 0.687759 H 3.099030 0.042815 1.176681 H 2.602239 -1.632011 1.472058 Rotational constants (GHz): 2.0550000 0.7524400 0.6471800 Vibrational harmonic frequencies (cm-1): i404.3192 45.3881 51.6559 90.2251 101.3599 105.7550 151.2950 199.3505 275.7884 345.4065 369.3808 389.6645 410.6327 451.5204 620.7167 681.0688 689.5603 745.5647 811.3912 844.5622 895.3414 919.5154 930.7652 942.6382 997.2352 1085.3598 1093.9362 1110.7200 1118.0244 1199.6704 1280.0169 1283.1781 1337.2993 1373.6684 1378.7338 1409.9652 1414.0125 1460.9960 1475.1265 1478.9550 1501.8205 1516.9392 1626.0181 1765.2555 2963.4028 3013.9852 3062.3490 3098.0246 3104.9770 3118.2771 3134.6464 3145.3825 3185.9781 3228.9594 Zero-point correction (Hartree): 0.157265 1-ONO2-2-pentoxyl_ts2.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95176245 Electronic state : 2-A Cartesian coordinates (Angs): C 1.043667 1.437862 0.161484 C -0.390506 1.547801 -0.336686 O 1.784012 0.468793 -0.587729 H 1.543007 2.386300 -0.038699 H 1.078983 1.232721 1.226191 C -1.144987 -0.382634 0.112379 O -1.170229 2.289996 0.253766 H -0.532904 1.290528 -1.401151 N 2.046487 -0.737569 0.048158 O 2.556049 -1.531588 -0.676097 O 1.755116 -0.847262 1.203872 C -2.589249 -0.297685 -0.240955 H -0.507019 -0.977916 -0.534037 H -0.880020 -0.401588 1.162655 C -3.294044 -1.632676 0.030072 H -3.056211 0.497787 0.338111 H -2.699163 -0.036025 -1.295169 H -4.350295 -1.562655 -0.226313 H -2.853490 -2.436547 -0.559210 H -3.217166 -1.905144 1.082272 Rotational constants (GHz): 1.6779000 0.7970100 0.6022900 Vibrational harmonic frequencies (cm-1): i391.9737 41.9419 66.2189 77.4317 90.1074 94.3646 113.0096 193.5049 250.8992 325.1667 359.8747 385.5910 394.6492 449.1944 608.5442 680.6116 688.3006 763.6927 811.5911 842.3250 907.1082 920.4556 927.2079 930.4679 1004.9257 1058.0400 1090.4711 1108.9044 1129.2207 1216.0167 1281.0124 1316.3278 1332.3705 1338.6566 1371.6638 1405.2755 1409.6764 1473.4958 1477.6040 1493.9082 1501.7867 1512.8802 1624.7318 1765.6026 2957.3950 3063.8519 3069.3780 3098.8693 3116.6843 3122.0876 3140.6239 3140.9591 3185.7146 3225.5925 Zero-point correction (Hartree): 0.157093 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------- TS.1-ONO2-2-pentoxyl.15Hshift.dpt 1.734e+42 0.00 0.00 1.734e+42 24.7 TS.1-ONO2-2-pentoxyl.15Hshift.dpp 1.538e+42 0.09 0.09 1.316e+42 18.8 TS.1-ONO2-2-pentoxyl.15Hshift.upt 1.721e+42 0.69 0.69 5.336e+41 7.62 TS.1-ONO2-2-pentoxyl.15Hshift.upp 1.765e+42 0.72 0.72 5.198e+41 7.42 TS.1-ONO2-2-pentoxyl.15Hshift.dpm 8.696e+41 0.36 0.36 4.730e+41 6.75 TS.1-ONO2-2-pentoxyl.15Hshift.utm 1.638e+42 0.88 0.88 3.705e+41 5.29 TS.1-ONO2-2-pentoxyl.15Hshift.utt 1.631e+42 0.97 0.97 3.149e+41 4.5 TS.1-ONO2-2-pentoxyl.15Hshift.dtt 1.525e+42 0.99 0.99 2.867e+41 4.09 TS.1-ONO2-2-pentoxyl.15Hshift.dtp 1.391e+42 0.99 0.99 2.607e+41 3.72 TS.1-ONO2-2-pentoxyl.15Hshift.dtm 1.352e+42 0.99 0.99 2.528e+41 3.61 TS.1-ONO2-2-pentoxyl.15Hshift.dmt 1.793e+42 1.24 1.24 2.209e+41 3.15 TS.1-ONO2-2-pentoxyl.15Hshift.umt 1.584e+42 1.27 1.27 1.852e+41 2.64 TS.1-ONO2-2-pentoxyl.15Hshift.umm 1.141e+42 1.10 1.10 1.789e+41 2.55 TS.1-ONO2-2-pentoxyl.15Hshift.upm 1.170e+42 1.19 1.19 1.576e+41 2.25 TS.1-ONO2-2-pentoxyl.15Hshift.dmm 7.278e+41 1.17 1.17 1.014e+41 1.45 TS.1-ONO2-2-pentoxyl.15Hshift.utp 1.868e+42 1.74 1.74 9.910e+40 1.41 Total 7.005e+42 100 TS.1-ONO2-2-pentoxyl.15Hshift.dmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95789166 Electronic state : 2-A Cartesian coordinates (Angs): C 1.413328 1.653463 0.427081 C 2.024222 0.818924 -0.672737 C 0.905575 -1.175998 0.387025 O 0.455701 -0.388548 1.439738 C 2.217674 -0.621321 -0.190125 H 0.764911 0.821667 1.078992 H 2.119844 2.030147 1.163096 H 0.688854 2.401020 0.117254 H 2.996175 1.224812 -0.964832 H 1.388029 0.834753 -1.555843 H 2.573338 -1.267704 -0.993626 H 2.959657 -0.643712 0.609870 H 1.128612 -2.166315 0.806344 C -0.201594 -1.357219 -0.659767 O -0.810728 -0.093913 -0.951912 H 0.192610 -1.692386 -1.618223 H -0.961746 -2.053158 -0.318001 N -1.862635 0.262220 -0.109192 O -2.429161 -0.603710 0.483506 O -2.086696 1.432201 -0.135026 Rotational constants (GHz): 2.1918200 1.0538600 0.9101400 Vibrational harmonic frequencies (cm-1): i1369.5123 55.2786 71.8699 97.8257 102.8612 229.1455 301.6646 309.8878 396.4150 426.9647 468.4368 488.7849 595.3360 659.4629 683.5107 766.2723 799.7399 825.0575 865.6827 896.0945 915.7757 927.8150 953.4968 1034.0342 1063.7562 1074.0068 1100.1419 1144.7206 1172.2624 1203.3974 1234.2466 1270.4077 1275.1273 1323.5549 1347.7246 1350.9294 1368.6912 1384.4316 1422.3013 1455.3966 1481.7492 1494.3220 1498.0825 1533.3655 1770.2261 3007.1153 3055.0544 3071.4556 3105.9093 3107.0153 3113.2864 3130.0267 3171.8413 3190.5551 Zero-point correction (Hartree): 0.156721 TS.1-ONO2-2-pentoxyl.15Hshift.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95764039 Electronic state : 2-A Cartesian coordinates (Angs): C -2.065523 1.449720 -0.598432 C -1.810949 1.057109 0.837113 C -1.128835 -1.223165 -0.063747 O -1.484404 -0.825562 -1.345101 C -1.934616 -0.461092 1.003837 H -1.699984 0.454831 -1.233945 H -3.115225 1.526603 -0.872436 H -1.475393 2.278776 -0.977724 H -2.541398 1.535591 1.494885 H -0.825618 1.391078 1.150056 H -1.623174 -0.778475 1.999860 H -2.978337 -0.752485 0.875362 H -1.421539 -2.279559 0.024521 C 0.383504 -1.217886 0.126941 O 0.831568 0.137421 -0.029123 H 0.666535 -1.583201 1.114545 H 0.850597 -1.834588 -0.638054 N 2.200351 0.292569 0.001169 O 2.866809 -0.688719 0.173769 O 2.548476 1.422527 -0.146985 Rotational constants (GHz): 2.2812400 0.8343100 0.7309400 Vibrational harmonic frequencies (cm-1): i1370.3514 46.2488 56.8331 72.7110 152.3716 166.8434 253.6703 273.0492 368.5088 387.5794 468.1827 494.4709 585.1989 655.0099 707.1214 800.1661 816.5478 823.3248 865.3871 897.1873 922.9963 953.1747 968.3609 1037.9931 1069.6713 1073.7348 1116.9805 1151.2685 1170.0646 1205.7702 1250.5934 1267.7058 1280.9869 1312.9859 1353.7641 1362.8560 1366.2900 1388.7274 1432.2992 1457.3789 1480.4329 1497.2278 1508.7648 1539.2094 1755.6251 2994.3805 3054.4430 3073.1666 3087.4382 3106.6025 3116.1377 3147.1304 3149.5833 3188.9518 Zero-point correction (Hartree): 0.156586 TS.1-ONO2-2-pentoxyl.15Hshift.dpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95910984 Electronic state : 2-A Cartesian coordinates (Angs): C 2.864639 -0.838620 -0.455085 C 1.571143 -1.384194 0.093030 C 0.822900 0.995414 0.446451 O 2.028245 1.446526 -0.079872 C 0.970925 -0.392642 1.090168 H 2.638524 0.381429 -0.493570 H 3.709363 -0.895236 0.227730 H 3.129415 -1.139351 -1.464608 H 1.741516 -2.336541 0.602468 H 0.862726 -1.580584 -0.710010 H 0.008033 -0.737282 1.468698 H 1.638877 -0.283444 1.946387 H 0.545314 1.696544 1.244977 C -0.250509 1.078318 -0.637992 O -1.569571 0.974014 -0.072540 H -0.232760 2.072207 -1.078403 H -0.112029 0.336406 -1.419593 N -2.159375 -0.273420 -0.099253 O -1.583646 -1.164028 -0.660788 O -3.211020 -0.300246 0.457108 Rotational constants (GHz): 2.5436000 0.8293900 0.7114800 Vibrational harmonic frequencies (cm-1): i1418.2583 52.5778 78.7496 94.2240 113.8924 207.3338 284.1819 349.8872 381.5131 418.0235 443.9086 478.5759 567.6996 667.6989 684.7187 701.5107 802.6877 816.7234 854.0284 900.7966 912.4090 934.2233 1020.6622 1029.8796 1058.7211 1073.1114 1113.0862 1153.4948 1171.9787 1204.7236 1246.0532 1267.1720 1277.9736 1304.7476 1346.9193 1349.2498 1369.4289 1388.4985 1423.0241 1459.9019 1482.8126 1490.2628 1503.4699 1549.9269 1755.7052 3005.5629 3053.9884 3074.7797 3106.2951 3117.1286 3122.0446 3130.3021 3179.7113 3187.3063 Zero-point correction (Hartree): 0.156654 TS.1-ONO2-2-pentoxyl.15Hshift.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95955937 Electronic state : 2-A Cartesian coordinates (Angs): C -3.104339 -0.442914 0.376074 C -1.957521 -1.314244 -0.073900 C -0.640096 0.793482 -0.390787 O -1.748631 1.567796 -0.059295 C -1.057458 -0.534760 -1.035849 H -2.604073 0.707162 0.354680 H -3.911588 -0.346423 -0.346038 H -3.471796 -0.602904 1.385613 H -2.331974 -2.207099 -0.580932 H -1.374211 -1.660451 0.779588 H -0.180472 -1.117200 -1.317681 H -1.607049 -0.293548 -1.946799 H -0.074642 1.368389 -1.131854 C 0.201300 0.613024 0.875441 O 1.185967 -0.431257 0.788663 H 0.672543 1.549414 1.163333 H -0.434895 0.269099 1.688815 N 2.284093 -0.130775 0.008920 O 2.337765 0.963503 -0.479921 O 3.059673 -1.029860 -0.076577 Rotational constants (GHz): 2.7962400 0.7663800 0.6895300 Vibrational harmonic frequencies (cm-1): i1504.9461 30.9227 69.0204 80.2382 132.3221 209.9946 303.5143 349.5009 386.9467 418.4784 442.7442 487.7116 566.5695 665.2926 675.1095 724.8870 803.3842 823.0717 857.8735 901.2602 913.3819 937.4215 1008.9185 1027.9495 1059.4606 1069.9834 1119.9684 1148.2057 1172.6278 1204.8544 1242.5970 1266.2447 1282.2834 1306.4414 1339.4665 1350.9035 1365.1165 1391.1848 1418.6831 1459.7686 1478.0890 1487.8225 1503.0632 1536.3354 1757.2585 3043.4665 3056.1035 3079.6364 3104.6479 3110.0325 3114.2604 3129.6808 3168.9087 3189.0684 Zero-point correction (Hartree): 0.156676 TS.1-ONO2-2-pentoxyl.15Hshift.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.18564035 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08639897 T1 diagnostic: 0.022266 E(MP2/Aug-CC-pVTZ) (Hartree): -551.04557483 E(MP3/Aug-CC-pVTZ) (Hartree): -551.06624995 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05621786 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.07355251 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.02232904 E(UHF/Aug-CC-pVTZ) (Hartree): -549.00926166 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95954949 Electronic state : 2-A Cartesian coordinates (Angs): C -2.951482 -0.306492 1.025122 C -1.971196 -1.290268 0.435551 C -0.969620 0.639102 -0.818518 O -1.941091 1.497772 -0.315263 C -1.497895 -0.798054 -0.933790 H -2.557669 0.784729 0.563637 H -3.958192 -0.371634 0.619152 H -2.949184 -0.203964 2.106393 H -2.438204 -2.271305 0.317261 H -1.117521 -1.429696 1.099064 H -0.729636 -1.447753 -1.350032 H -2.339439 -0.778027 -1.627954 H -0.734844 0.988684 -1.831880 C 0.278398 0.768250 0.049938 O 1.261499 -0.113922 -0.512542 H 0.643385 1.792740 0.033762 H 0.070308 0.484773 1.081130 N 2.475749 -0.110244 0.144095 O 2.583158 0.601376 1.102306 O 3.277874 -0.841735 -0.345628 Rotational constants (GHz): 2.7249500 0.6643400 0.6368900 Vibrational harmonic frequencies (cm-1): i1472.1903 42.1059 55.4637 92.2238 141.2661 172.8873 274.3402 301.5300 365.0154 407.4837 452.0798 480.5209 573.2037 649.7531 683.2016 747.2598 814.8433 824.8340 858.7528 906.1038 917.4307 956.7351 1021.5120 1037.9453 1060.4096 1089.0491 1119.0997 1154.6930 1168.8002 1201.9422 1240.7153 1249.0825 1277.1298 1289.5625 1337.5772 1349.3520 1363.6024 1387.6746 1430.6521 1459.7235 1480.1817 1494.2975 1523.0785 1538.7138 1758.9701 3016.0681 3056.6922 3079.8588 3097.5559 3106.1438 3111.1978 3138.2463 3157.7677 3189.5359 Zero-point correction (Hartree): 0.156519 TS.1-ONO2-2-pentoxyl.15Hshift.dtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95805222 Electronic state : 2-A Cartesian coordinates (Angs): C -3.159802 0.824820 0.167434 C -2.778025 -0.581769 0.558455 C -0.560043 -0.158217 -0.536909 O -0.980151 1.106969 -0.936807 C -1.744521 -1.130495 -0.429695 H -2.101934 1.263267 -0.346781 H -3.857872 0.889407 -0.663663 H -3.416636 1.502976 0.975820 H -3.655980 -1.232752 0.556054 H -2.377161 -0.602806 1.572498 H -1.394023 -2.120764 -0.138069 H -2.194017 -1.211758 -1.420111 H 0.103613 -0.526825 -1.327853 C 0.220994 -0.092009 0.770763 O 1.438389 0.656561 0.635087 H -0.326984 0.495674 1.504935 H 0.440028 -1.079845 1.171712 N 2.473589 -0.031313 0.037012 O 2.282273 -1.177132 -0.271094 O 3.458767 0.622181 -0.092675 Rotational constants (GHz): 3.4247200 0.6582700 0.6205800 Vibrational harmonic frequencies (cm-1): i1546.7500 40.8115 70.9018 81.5910 118.8631 209.3348 260.5802 357.9093 397.8264 400.2424 459.9443 491.5640 564.8236 654.2329 686.3893 714.8407 821.5180 851.4379 870.6441 894.3238 916.4323 939.8608 982.3860 1010.0570 1055.2900 1088.6164 1120.6995 1143.8571 1168.1666 1199.9501 1242.2532 1269.6041 1274.4513 1312.6104 1342.6095 1356.9484 1367.7109 1393.2419 1426.6497 1458.7388 1479.8447 1486.4192 1498.5202 1540.2153 1756.4073 3034.9504 3055.4326 3078.1204 3098.7274 3103.7492 3110.7034 3128.4027 3161.6498 3190.1524 Zero-point correction (Hartree): 0.156604 TS.1-ONO2-2-pentoxyl.15Hshift.dtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95816960 Electronic state : 2-A Cartesian coordinates (Angs): C 1.978037 1.570449 0.183692 C 2.437916 0.424807 -0.684406 C 0.742047 -1.001536 0.509498 O 0.408027 0.069310 1.328696 C 2.197041 -0.911716 0.027034 H 1.024571 1.076885 0.810727 H 2.665867 1.840808 0.981303 H 1.576588 2.436927 -0.332992 H 3.503812 0.516941 -0.907999 H 1.916215 0.445179 -1.640508 H 2.430732 -1.755599 -0.624389 H 2.841574 -0.980506 0.904225 H 0.644100 -1.892641 1.143301 C -0.229535 -1.144905 -0.664496 O -1.575332 -1.001225 -0.207484 H -0.038743 -0.428447 -1.457686 H -0.195472 -2.152812 -1.075137 N -2.029307 0.310387 -0.142502 O -1.404469 1.154281 -0.719087 O -3.042866 0.414880 0.468967 Rotational constants (GHz): 2.5132900 0.8878100 0.7929700 Vibrational harmonic frequencies (cm-1): i1435.4363 27.9537 70.4975 79.8321 146.6007 228.9680 285.1010 348.7556 377.0826 405.0783 458.2688 511.0014 561.8946 668.6136 681.2305 698.7275 814.8498 847.8888 857.8954 882.5246 914.4026 924.3136 986.0517 1021.6338 1061.1706 1094.5561 1125.1199 1135.8714 1170.9355 1203.6718 1255.5537 1269.3951 1280.3069 1307.5902 1343.3167 1360.5764 1368.4712 1393.8726 1423.7967 1459.0569 1481.0627 1490.5226 1499.3809 1541.0955 1767.4502 3008.5407 3057.4125 3072.8891 3104.8207 3110.9881 3112.1794 3124.2261 3175.9560 3192.9201 Zero-point correction (Hartree): 0.156719 TS.1-ONO2-2-pentoxyl.15Hshift.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95793349 Electronic state : 2-A Cartesian coordinates (Angs): C -2.910207 0.158054 -1.209667 C -2.670316 0.981700 0.031690 C -0.871988 -0.663006 0.634257 O -1.172942 -1.427892 -0.487890 C -2.112725 0.087825 1.142468 H -2.011210 -0.711566 -1.138511 H -3.813540 -0.446548 -1.183838 H -2.777608 0.662428 -2.162179 H -3.601521 1.439769 0.374621 H -1.978105 1.798182 -0.176514 H -1.868509 0.662423 2.036081 H -2.857091 -0.660639 1.417176 H -0.560266 -1.370459 1.413205 C 0.280603 0.293282 0.363228 O 1.441183 -0.535906 0.214428 H 0.115431 0.848785 -0.558621 H 0.437618 0.989274 1.187838 N 2.587588 0.149840 -0.122368 O 2.504868 1.340903 -0.248529 O 3.540576 -0.553063 -0.243576 Rotational constants (GHz): 3.0784600 0.6178100 0.5914400 Vibrational harmonic frequencies (cm-1): i1528.6026 54.3724 55.8932 90.9891 141.0636 166.7689 242.1226 293.8907 369.5735 400.4975 464.8330 498.5925 566.0258 643.0876 694.1477 743.4969 823.7152 854.9797 872.3859 906.1157 923.3314 961.6276 985.1196 1029.7460 1056.7498 1089.3615 1120.6275 1141.0664 1174.3740 1200.1886 1244.1993 1268.3485 1269.3090 1290.2610 1342.6435 1356.3320 1367.4415 1387.6564 1436.7130 1460.5226 1485.3139 1496.7627 1507.6996 1539.7082 1755.4346 3020.1805 3055.1597 3076.6658 3084.1425 3100.9166 3111.6175 3127.7225 3145.9475 3191.4303 Zero-point correction (Hartree): 0.156480 TS.1-ONO2-2-pentoxyl.15Hshift.umm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95795455 Electronic state : 2-A Cartesian coordinates (Angs): C -2.597273 -1.371008 0.147973 C -2.910273 -0.009228 -0.417953 C -0.759676 0.819702 0.527278 O -0.529313 -0.431642 1.093473 C -1.607432 0.713548 -0.746599 H -1.582831 -1.139301 0.817831 H -3.329140 -1.794808 0.829342 H -2.244550 -2.093760 -0.584154 H -3.482672 0.577788 0.302560 H -3.521922 -0.097515 -1.319858 H -1.044015 0.151931 -1.494230 H -1.793033 1.714165 -1.139827 H -1.268531 1.488372 1.237372 C 0.608077 1.438851 0.236823 O 1.325645 0.648755 -0.711561 H 0.487573 2.405650 -0.249432 H 1.190687 1.551928 1.145789 N 2.124776 -0.356690 -0.166680 O 2.413524 -0.282600 0.988646 O 2.454453 -1.161865 -0.978527 Rotational constants (GHz): 2.5249600 0.7879100 0.7450500 Vibrational harmonic frequencies (cm-1): i1418.6403 47.8846 69.9991 96.6397 104.3736 228.3335 248.1274 299.7089 393.3408 415.6076 481.6718 485.5035 575.3729 650.3889 681.3254 734.9415 808.3955 820.0104 890.5523 903.5027 916.0871 928.5582 959.6003 1017.2368 1057.0750 1093.8077 1129.1686 1132.5423 1162.9362 1230.9406 1252.2575 1271.6529 1302.8384 1322.7965 1352.9235 1366.8262 1370.7647 1381.0574 1427.2980 1459.4459 1480.9652 1483.5896 1493.4666 1559.5211 1773.9178 2986.9687 3049.9269 3069.0524 3092.8606 3108.4848 3111.3693 3122.4139 3179.0059 3188.5375 Zero-point correction (Hartree): 0.156673 TS.1-ONO2-2-pentoxyl.15Hshift.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95770378 Electronic state : 2-A Cartesian coordinates (Angs): C 3.263505 -0.628403 -0.676018 C 2.972497 -0.358576 0.779480 C 0.916986 0.848949 0.080830 O 1.227287 0.626345 -1.259805 C 1.463086 -0.264849 0.982292 H 2.391984 0.031892 -1.244169 H 4.218182 -0.273312 -1.053195 H 3.044808 -1.644348 -0.996845 H 3.443093 0.574935 1.093178 H 3.382555 -1.153236 1.408091 H 0.988967 -1.207026 0.704557 H 1.208827 -0.047624 2.020840 H 1.333725 1.808375 0.421977 C -0.594861 1.000087 0.189578 O -1.169640 -0.289947 -0.058692 H -0.868268 1.335437 1.189857 H -0.961534 1.710305 -0.548057 N -2.546243 -0.307261 -0.031923 O -3.109903 0.726156 0.200682 O -3.008482 -1.383532 -0.245904 Rotational constants (GHz): 3.2628600 0.6047500 0.5875300 Vibrational harmonic frequencies (cm-1): i1377.5933 51.8097 63.2727 75.9231 156.8576 173.2273 258.4808 266.1684 320.5362 394.0243 479.2439 485.6501 580.1808 623.6260 697.3805 788.3716 819.6414 823.4492 891.6129 913.5882 921.7317 958.1902 971.2005 1026.2835 1057.9963 1103.7333 1132.7519 1136.8230 1170.2966 1232.8831 1254.9750 1278.6905 1287.3812 1330.3525 1360.8563 1365.0801 1374.4322 1384.3448 1432.6578 1459.2092 1482.0410 1493.3809 1507.5207 1567.5782 1755.9404 2982.7730 3051.7089 3074.9238 3092.2524 3094.0457 3108.2335 3128.1294 3154.3822 3186.9152 Zero-point correction (Hartree): 0.156699 TS.1-ONO2-2-pentoxyl.15Hshift.upm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95792784 Electronic state : 2-A Cartesian coordinates (Angs): C -3.340278 -0.442510 0.234782 C -2.275478 -1.281407 -0.425493 C -0.769884 0.690688 -0.379831 O -1.776013 1.459730 0.202160 C -0.896986 -0.786529 0.005515 H -2.824526 0.676388 0.236457 H -4.282818 -0.348212 -0.296822 H -3.482502 -0.647317 1.293522 H -2.361473 -1.217979 -1.511468 H -2.390283 -2.334062 -0.153968 H -0.780013 -0.881206 1.087260 H -0.105456 -1.364282 -0.473599 H -0.793049 0.771294 -1.475366 C 0.535040 1.317648 0.118272 O 1.664428 0.746995 -0.557497 H 0.568353 2.369339 -0.154394 H 0.632532 1.212522 1.194370 N 2.309345 -0.292143 0.094425 O 1.952080 -0.578739 1.201042 O 3.176922 -0.775340 -0.561510 Rotational constants (GHz): 2.7906000 0.7152000 0.6380200 Vibrational harmonic frequencies (cm-1): i1345.8260 52.0427 69.9934 90.4591 119.9924 199.4725 249.6267 329.8376 396.4177 408.7337 444.6121 488.1214 524.4235 656.3019 691.6519 702.6399 807.0982 816.2018 868.2223 905.2561 927.2329 935.5928 1000.0719 1059.1523 1072.7351 1087.2575 1121.3742 1140.8625 1174.1999 1232.3931 1254.1087 1276.2402 1293.9600 1337.9308 1348.8535 1365.1710 1375.4163 1391.2520 1417.9103 1458.4138 1474.9134 1489.6378 1491.9170 1566.1972 1761.6344 2999.8723 3051.9324 3068.0240 3096.7172 3107.9192 3123.2784 3124.6731 3186.3643 3187.9140 Zero-point correction (Hartree): 0.156789 TS.1-ONO2-2-pentoxyl.15Hshift.upp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95859081 Electronic state : 2-A Cartesian coordinates (Angs): C -3.470915 -0.038841 -0.300614 C -2.512170 -1.202499 -0.338587 C -0.641625 0.409091 -0.071869 O -1.542309 1.472988 -0.051429 C -1.273142 -0.869099 0.488264 H -2.704587 0.929683 -0.292085 H -4.117097 0.086687 -1.164561 H -4.010448 0.070475 0.637530 H -2.215222 -1.416215 -1.366503 H -2.986744 -2.105777 0.053832 H -1.556086 -0.689282 1.529234 H -0.544041 -1.678810 0.469296 H -0.282426 0.216242 -1.091093 C 0.533596 0.872838 0.790813 O 1.560454 -0.125216 0.868591 H 0.943373 1.808511 0.422589 H 0.211371 0.989132 1.823321 N 2.433810 -0.157104 -0.206836 O 2.293044 0.662995 -1.068406 O 3.240157 -1.028249 -0.121476 Rotational constants (GHz): 3.0304000 0.6548900 0.6100800 Vibrational harmonic frequencies (cm-1): i1384.7112 45.9557 58.1474 72.2469 126.2223 212.5643 242.2780 339.9385 386.9351 409.6867 443.4517 493.9596 528.5215 651.3705 691.6560 708.4105 810.7566 819.8302 870.2905 903.7507 926.2634 935.9260 994.9487 1055.8254 1058.4546 1099.9315 1117.3564 1139.6875 1176.5535 1230.9829 1251.3931 1273.5028 1295.1686 1334.2770 1348.3212 1365.5445 1381.0921 1383.4003 1418.9607 1458.3885 1479.1580 1490.8406 1492.6870 1558.6742 1763.1480 3016.5626 3051.2843 3057.3804 3097.8952 3107.8187 3118.0784 3126.2647 3181.0181 3186.7870 Zero-point correction (Hartree): 0.156714 TS.1-ONO2-2-pentoxyl.15Hshift.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95859456 Electronic state : 2-A Cartesian coordinates (Angs): C -3.660668 0.103944 0.206449 C -2.828805 -1.134826 -0.011453 C -0.865273 0.328350 -0.439944 O -1.659863 1.461835 -0.268212 C -1.382875 -0.853663 0.386826 H -2.875229 1.001160 -0.099509 H -4.530129 0.223978 -0.433458 H -3.883518 0.319160 1.249133 H -2.864175 -1.436515 -1.059464 H -3.218502 -1.969757 0.576807 H -1.332092 -0.582791 1.445126 H -0.742756 -1.719793 0.224175 H -0.821829 0.032112 -1.496312 C 0.530313 0.758082 0.006503 O 1.384317 -0.359889 -0.278668 H 0.864255 1.630330 -0.550458 H 0.540899 0.978044 1.072783 N 2.712765 -0.152158 0.033612 O 3.010118 0.909272 0.503269 O 3.405124 -1.088986 -0.213187 Rotational constants (GHz): 3.7106500 0.5704200 0.5155200 Vibrational harmonic frequencies (cm-1): i1349.3816 53.1735 59.6649 84.1895 135.3327 179.8354 254.9598 263.2619 322.6140 399.6101 456.5978 495.5263 530.1914 634.6767 701.3716 754.6248 817.3891 822.5396 875.4939 908.2264 933.0489 959.4326 1001.7486 1057.6496 1084.9022 1097.9632 1124.9646 1143.0574 1172.0124 1227.7401 1252.8295 1262.8709 1282.2711 1332.1322 1345.2758 1366.3477 1376.7126 1386.1892 1427.7755 1459.1334 1480.5078 1492.4259 1518.3523 1565.4603 1760.0263 3009.2212 3052.3310 3059.1029 3098.4084 3100.0990 3108.5631 3131.7589 3163.2997 3186.9786 Zero-point correction (Hartree): 0.156669 TS.1-ONO2-2-pentoxyl.15Hshift.utm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95827683 Electronic state : 2-A Cartesian coordinates (Angs): C -3.337905 -0.704532 0.479447 C -2.937944 0.748877 0.439576 C -0.607531 0.028244 -0.059189 O -1.003296 -1.308068 0.006587 C -1.760891 0.932128 -0.514475 H -2.242804 -1.275886 0.383416 H -3.792410 -1.056536 1.400806 H -3.871101 -1.050930 -0.402917 H -2.649137 1.089360 1.435058 H -3.776214 1.371838 0.116407 H -2.053057 0.644652 -1.528580 H -1.423831 1.968960 -0.536299 H -0.246592 0.379735 0.914956 C 0.523353 0.118809 -1.075609 O 1.697434 -0.592142 -0.660977 H 0.234098 -0.400753 -1.986714 H 0.776589 1.154330 -1.290548 N 2.490847 0.078819 0.248836 O 2.165203 1.190223 0.566903 O 3.432414 -0.554720 0.604244 Rotational constants (GHz): 3.3403800 0.6240600 0.5928700 Vibrational harmonic frequencies (cm-1): i1439.4201 46.2014 60.9988 78.7353 119.6602 211.8854 244.3477 322.7417 385.4111 405.9417 474.6508 481.9060 516.4290 656.6247 677.8255 711.4990 820.9726 831.6821 890.0900 912.9417 922.0461 940.2756 971.8977 1047.6391 1059.4721 1102.4119 1111.8936 1136.0801 1169.9215 1229.5277 1251.5571 1271.5924 1310.5421 1318.8948 1358.4805 1368.5358 1380.9033 1390.4955 1419.3974 1458.6269 1473.1377 1479.9956 1490.4394 1557.6078 1758.3127 3029.0848 3050.4305 3055.6033 3098.2012 3109.3772 3109.8489 3118.1550 3171.0364 3188.9448 Zero-point correction (Hartree): 0.156649 TS.1-ONO2-2-pentoxyl.15Hshift.utp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95671909 Electronic state : 2-A Cartesian coordinates (Angs): C 2.960193 -1.287691 -0.014382 C 3.179351 0.190693 -0.217716 C 0.712513 0.467076 -0.328048 O 0.537381 -0.899676 -0.124984 C 1.993328 0.970703 0.346145 H 1.734527 -1.396210 -0.165005 H 3.423051 -1.949652 -0.740280 H 3.104526 -1.629566 1.007882 H 3.283847 0.414855 -1.280374 H 4.101501 0.514595 0.272031 H 1.911253 0.800992 1.422958 H 2.106115 2.042247 0.175821 H 0.754195 0.700004 -1.401153 C -0.496948 1.177553 0.266186 O -1.685932 0.847216 -0.457105 H -0.614665 0.934206 1.318731 H -0.398725 2.254132 0.135880 N -2.419113 -0.228655 0.039753 O -2.164483 -0.627506 1.136103 O -3.257272 -0.594410 -0.721247 Rotational constants (GHz): 3.2807400 0.6607300 0.6109000 Vibrational harmonic frequencies (cm-1): i1444.8933 46.8439 62.3631 73.2310 104.4799 202.5810 242.6395 326.9491 391.3149 398.7314 475.8155 476.9176 514.0241 654.5851 672.0054 700.9385 813.6494 831.7225 891.5126 899.3808 925.2575 925.5655 974.7301 1058.0741 1073.8750 1085.4015 1115.4010 1135.5865 1174.9172 1228.9669 1251.3512 1273.2903 1307.8008 1314.4718 1358.1206 1369.7342 1374.6362 1393.2489 1420.0179 1459.1430 1473.7805 1481.3012 1491.6829 1553.8102 1772.2034 3000.6252 3051.0855 3059.4397 3097.3548 3107.0817 3109.9748 3117.0190 3173.9586 3189.3780 Zero-point correction (Hartree): 0.156460 TS.1-ONO2-2-pentoxyl.15Hshift.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95801813 Electronic state : 2-A Cartesian coordinates (Angs): C 3.512998 -0.760529 0.389857 C 3.281307 0.485848 -0.426630 C 0.837247 0.015211 -0.339684 O 1.086519 -1.150345 0.383493 C 1.917080 1.076163 -0.082367 H 2.378063 -1.252867 0.433421 H 4.160884 -1.513684 -0.048713 H 3.740993 -0.578207 1.437495 H 3.314631 0.252127 -1.491915 H 4.063002 1.225478 -0.234344 H 1.887322 1.356848 0.973907 H 1.705773 1.964772 -0.677906 H 0.791454 -0.194919 -1.416587 C -0.508041 0.559254 0.109328 O -1.489512 -0.391313 -0.329408 H -0.538923 0.646241 1.194032 H -0.709854 1.526117 -0.350488 N -2.783554 -0.052410 -0.000118 O -2.951849 0.973518 0.600233 O -3.589160 -0.846949 -0.369456 Rotational constants (GHz): 4.2391100 0.5385300 0.5037300 Vibrational harmonic frequencies (cm-1): i1430.2991 53.5817 62.3421 82.7618 140.7493 168.3707 253.4572 272.1906 316.9633 397.9885 475.8964 494.1512 519.2668 643.4709 685.8084 749.7718 823.0124 836.1935 891.4400 922.1159 925.0861 962.8378 976.0206 1057.7150 1079.0757 1095.2481 1121.6056 1140.2859 1169.5481 1229.2967 1250.4357 1269.2625 1287.2445 1314.3316 1356.3064 1367.7356 1374.5679 1387.1237 1430.0582 1459.9694 1479.0602 1490.8124 1502.7194 1560.2290 1756.0709 3008.9470 3051.1221 3059.2000 3090.7248 3097.5063 3110.2293 3119.1894 3154.3432 3189.6959 Zero-point correction (Hartree): 0.156540 ################################################################################# 2-ONO2-1-pentoxyl (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-1-pentoxyl.tptt 6.409e+42 0.00 0.00 6.409e+42 18.5 2-ONO2-1-pentoxyl.tptp 7.532e+42 0.36 0.36 4.094e+42 11.8 2-ONO2-1-pentoxyl.ppmt 5.710e+42 0.43 0.43 2.773e+42 8.02 2-ONO2-1-pentoxyl.pptt 5.739e+42 0.48 0.48 2.544e+42 7.36 2-ONO2-1-pentoxyl.tppt 7.227e+42 0.71 0.71 2.176e+42 6.29 2-ONO2-1-pentoxyl.ptmt 7.676e+42 0.85 0.85 1.833e+42 5.3 2-ONO2-1-pentoxyl.tttt 7.120e+42 0.87 0.87 1.629e+42 4.71 2-ONO2-1-pentoxyl.pptp 4.982e+42 0.74 0.74 1.439e+42 4.16 2-ONO2-1-pentoxyl.mtmt 9.624e+42 1.17 1.17 1.338e+42 3.87 2-ONO2-1-pentoxyl.ttpt 7.672e+42 1.06 1.06 1.272e+42 3.68 2-ONO2-1-pentoxyl.tptm 6.158e+42 1.04 1.04 1.061e+42 3.07 2-ONO2-1-pentoxyl.tpmt 4.441e+42 0.88 0.88 1.012e+42 2.93 2-ONO2-1-pentoxyl.pttt 8.045e+42 1.25 1.25 9.686e+41 2.8 2-ONO2-1-pentoxyl.tttp 5.280e+42 1.08 1.08 8.491e+41 2.45 2-ONO2-1-pentoxyl.ttmt 5.397e+42 1.32 1.32 5.857e+41 1.69 2-ONO2-1-pentoxyl.ppmm 2.992e+42 0.99 0.99 5.638e+41 1.63 2-ONO2-1-pentoxyl.tpmm 2.580e+42 0.98 0.98 4.922e+41 1.42 2-ONO2-1-pentoxyl.mtpt 5.499e+42 1.44 1.44 4.848e+41 1.4 2-ONO2-1-pentoxyl.ptmm 4.239e+42 1.47 1.47 3.534e+41 1.02 2-ONO2-1-pentoxyl.mtmm 7.487e+42 1.85 1.85 3.286e+41 0.95 2-ONO2-1-pentoxyl.pppt 3.575e+42 1.49 1.49 2.901e+41 0.839 2-ONO2-1-pentoxyl.ttmm 3.464e+42 1.52 1.52 2.660e+41 0.769 2-ONO2-1-pentoxyl.tmtt 7.650e+42 2.05 2.05 2.407e+41 0.696 2-ONO2-1-pentoxyl.pptm 5.264e+42 1.85 1.85 2.314e+41 0.669 2-ONO2-1-pentoxyl.mttp 4.266e+42 1.83 1.83 1.952e+41 0.564 2-ONO2-1-pentoxyl.tmtp 5.670e+42 2.07 2.07 1.733e+41 0.501 2-ONO2-1-pentoxyl.ttpp 3.572e+42 1.91 1.91 1.430e+41 0.413 2-ONO2-1-pentoxyl.tppp 2.916e+42 1.93 1.93 1.115e+41 0.322 2-ONO2-1-pentoxyl.mmtt 6.594e+42 2.55 2.55 8.874e+40 0.257 2-ONO2-1-pentoxyl.ptpt 4.450e+42 2.46 2.46 6.928e+40 0.2 2-ONO2-1-pentoxyl.mtpp 3.813e+42 2.44 2.44 6.232e+40 0.18 2-ONO2-1-pentoxyl.ppmp 6.095e+42 2.75 2.75 5.831e+40 0.169 2-ONO2-1-pentoxyl.tmmm 3.291e+42 2.41 2.41 5.668e+40 0.164 2-ONO2-1-pentoxyl.tmmt 3.894e+42 2.58 2.58 5.006e+40 0.145 2-ONO2-1-pentoxyl.tppm 2.931e+42 2.49 2.49 4.353e+40 0.126 2-ONO2-1-pentoxyl.pppp 1.909e+42 2.26 2.26 4.219e+40 0.122 2-ONO2-1-pentoxyl.mmtp 3.604e+42 2.64 2.64 4.203e+40 0.122 2-ONO2-1-pentoxyl.pttm 5.626e+42 2.95 2.95 3.829e+40 0.111 2-ONO2-1-pentoxyl.tmtm 3.339e+42 2.90 2.90 2.514e+40 0.0727 2-ONO2-1-pentoxyl.ttpm 2.329e+42 2.70 2.70 2.441e+40 0.0706 2-ONO2-1-pentoxyl.mmmt 6.160e+42 3.35 3.35 2.140e+40 0.0619 2-ONO2-1-pentoxyl.tpmp 2.816e+42 2.89 2.89 2.127e+40 0.0615 2-ONO2-1-pentoxyl.mtpm 3.124e+42 2.97 2.97 2.067e+40 0.0598 2-ONO2-1-pentoxyl.mtmp 5.133e+42 3.37 3.37 1.723e+40 0.0498 2-ONO2-1-pentoxyl.ttmp 3.696e+42 3.20 3.20 1.663e+40 0.0481 2-ONO2-1-pentoxyl.ptpp 2.132e+42 2.96 2.96 1.439e+40 0.0416 2-ONO2-1-pentoxyl.mmtm 4.161e+42 3.81 3.81 6.685e+39 0.0193 2-ONO2-1-pentoxyl.mmmm 7.248e+42 4.14 4.14 6.623e+39 0.0191 2-ONO2-1-pentoxyl.tmmp 4.408e+42 4.31 4.31 3.063e+39 0.00886 2-ONO2-1-pentoxyl.tmpt 3.164e+42 4.76 4.76 1.021e+39 0.00295 2-ONO2-1-pentoxyl.tmpm 2.408e+42 6.49 6.49 4.165e+37 0.00012 2-ONO2-1-pentoxyl.ptmp 3.060e+42 7.28 7.28 1.403e+37 4.06e-05 2-ONO2-1-pentoxyl.mmpp 2.110e+42 7.49 7.49 6.799e+36 1.97e-05 2-ONO2-1-pentoxyl.pmpt 4.169e+42 8.34 8.34 3.167e+36 9.16e-06 Total 3.459e+43 100 2-ONO2-1-pentoxyl.mmmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97203933 Electronic state : 2-A Cartesian coordinates (Angs): C -0.259811 1.436753 -0.345378 C -0.314493 0.116621 0.430760 O 0.658195 2.332041 0.108859 H -0.019552 1.265649 -1.406209 H -1.259178 1.896424 -0.349776 C -1.060450 -0.996201 -0.289985 O 0.978277 -0.310461 0.915193 H -0.795288 0.315333 1.389018 N 1.975275 -0.517363 -0.010875 O 3.001346 -0.864480 0.478866 O 1.720110 -0.337934 -1.171824 C -2.506061 -0.623913 -0.630875 H -0.525829 -1.258885 -1.201733 H -1.056416 -1.873273 0.360481 C -3.338613 -0.208032 0.577396 H -2.519905 0.169281 -1.381438 H -2.966928 -1.490602 -1.105228 H -4.385915 -0.088352 0.305338 H -3.280721 -0.959695 1.366303 H -3.004041 0.740964 0.999115 Rotational constants (GHz): 2.2296400 0.8243800 0.7109500 Vibrational harmonic frequencies (cm-1): 28.6865 64.6274 73.3089 111.4966 164.3789 188.9490 254.8379 265.4162 296.0836 341.1139 425.2547 449.9486 514.8614 544.5135 648.5133 742.6864 805.5419 818.5998 852.5201 897.5970 917.0366 956.3947 1022.7345 1050.8479 1088.0455 1102.8016 1134.8223 1162.3326 1199.1336 1269.1591 1298.3894 1341.7862 1362.2618 1375.1637 1377.2748 1394.0102 1399.0236 1422.1913 1434.1095 1498.6843 1499.9323 1511.3427 1515.6420 1755.0920 2975.8211 3005.1399 3058.1368 3065.3042 3071.9991 3099.3118 3104.0312 3125.6874 3132.2612 3139.0435 Zero-point correction (Hartree): 0.160278 2-ONO2-1-pentoxyl.mmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97316863 Electronic state : 2-A Cartesian coordinates (Angs): C 0.193717 1.651351 -0.500204 C -0.078898 0.500515 0.462036 O 0.983433 2.640290 0.004198 H 0.680580 1.289716 -1.418784 H -0.760541 2.079343 -0.842517 C -1.162032 -0.457323 -0.018747 O 1.147903 -0.147278 0.882860 H -0.378796 0.934104 1.417376 N 1.821007 -0.892691 -0.057365 O 2.792512 -1.425483 0.374077 O 1.377865 -0.930315 -1.175064 C -2.557110 0.037126 0.356811 H -1.094512 -0.594564 -1.098380 H -0.990792 -1.435412 0.435641 C -3.646605 -0.883656 -0.175429 H -2.631547 0.110867 1.444045 H -2.711026 1.047227 -0.031721 H -4.637231 -0.531522 0.107456 H -3.607869 -0.942922 -1.263457 H -3.523458 -1.893786 0.216523 Rotational constants (GHz): 1.7661300 0.8285900 0.6416600 Vibrational harmonic frequencies (cm-1): 58.1902 69.3344 77.4845 100.6265 116.4727 206.9914 240.8044 246.0634 263.0099 334.8684 371.6850 433.9298 560.5482 587.2878 673.5207 741.2323 785.1818 821.6485 852.9321 919.3290 928.0956 960.6756 1037.5896 1062.7479 1089.9132 1099.5523 1155.2688 1164.7153 1202.8446 1262.1844 1300.8919 1325.8649 1341.9439 1371.1262 1375.1377 1401.2263 1402.0169 1417.0870 1429.9065 1489.9332 1497.9456 1504.3023 1513.6111 1751.9763 2981.9433 3007.4859 3050.5445 3063.5943 3072.1929 3082.3474 3096.2897 3120.7272 3132.0378 3141.7621 Zero-point correction (Hartree): 0.160147 2-ONO2-1-pentoxyl.mmpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96705278 Electronic state : 2-A Cartesian coordinates (Angs): C 1.118744 -1.572489 0.376746 C 0.256011 -0.969316 -0.737147 O 2.401109 -1.120990 0.413789 H 0.701284 -1.375353 1.374354 H 1.102874 -2.667235 0.270144 C -1.227116 -1.298695 -0.614652 O 0.537114 0.421644 -1.028081 H 0.611460 -1.406157 -1.671426 N 0.675547 1.316521 0.007227 O 0.987394 2.403550 -0.361865 O 0.460019 0.939372 1.126036 C -2.030093 -0.665847 0.525964 H -1.705227 -1.055874 -1.565876 H -1.264304 -2.388691 -0.528395 C -2.578725 0.716149 0.184207 H -2.872718 -1.323484 0.744109 H -1.434052 -0.618975 1.436870 H -3.131620 1.133359 1.024401 H -1.796634 1.426363 -0.077567 H -3.257904 0.652985 -0.666952 Rotational constants (GHz): 1.5794900 1.2782800 0.8789800 Vibrational harmonic frequencies (cm-1): 51.7885 77.2856 105.9221 135.2512 164.6452 180.1966 226.8319 285.9200 296.5093 320.7981 393.0375 501.0595 553.9883 575.2576 664.8684 766.5713 788.5657 814.9853 844.6033 866.9170 914.0802 957.9234 1015.1614 1061.0676 1088.9866 1100.1931 1135.7412 1154.8940 1201.5911 1278.4947 1308.1168 1336.7684 1372.5785 1382.0529 1384.3310 1389.6639 1410.0292 1423.1720 1440.1542 1478.8534 1494.1357 1503.1001 1509.2471 1754.1547 2988.1280 3013.7364 3050.9578 3071.0318 3074.1724 3090.9395 3095.6810 3114.9340 3137.6752 3157.7204 Zero-point correction (Hartree): 0.160621 2-ONO2-1-pentoxyl.mmtm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97281581 Electronic state : 2-A Cartesian coordinates (Angs): C 1.899361 -0.973952 0.320854 C 0.534131 -0.865571 -0.355199 O 2.937339 -0.501305 -0.422258 H 1.917071 -0.411736 1.267239 H 2.082866 -2.019785 0.608097 C -0.588246 -1.498227 0.453573 O 0.272490 0.477224 -0.832575 H 0.603048 -1.373729 -1.318795 N 0.075064 1.463595 0.104167 O -0.224445 2.509934 -0.375659 O 0.213456 1.183755 1.265309 C -1.973648 -1.433689 -0.191633 H -0.299815 -2.546755 0.564589 H -0.621034 -1.074943 1.457382 C -2.662981 -0.073800 -0.099578 H -1.901987 -1.744178 -1.237111 H -2.599725 -2.175818 0.305370 H -3.710980 -0.158886 -0.383420 H -2.626502 0.311314 0.920876 H -2.210808 0.663918 -0.760032 Rotational constants (GHz): 1.6228200 1.1882600 0.8117700 Vibrational harmonic frequencies (cm-1): 49.7593 55.6845 82.1682 100.5344 167.7477 195.3701 242.8442 286.0410 301.0837 330.5010 436.2533 444.7131 540.7759 583.0896 667.1391 759.7878 779.7355 821.5430 872.0467 904.1449 920.8116 960.4523 1023.0463 1062.3401 1086.2643 1109.2220 1131.2790 1163.0609 1198.3316 1266.8421 1298.1697 1321.9211 1365.8427 1371.6479 1382.0167 1386.1522 1407.2242 1420.4280 1431.9123 1490.1233 1492.7094 1505.0501 1527.8842 1751.1187 2978.7118 3007.9796 3054.9653 3063.3582 3066.6247 3092.4089 3095.8764 3123.7833 3132.6718 3149.7875 Zero-point correction (Hartree): 0.160522 2-ONO2-1-pentoxyl.mmtp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97452545 Electronic state : 2-A Cartesian coordinates (Angs): C -1.373438 1.543341 0.296347 C -0.087134 0.876115 -0.176122 O -2.309180 1.727493 -0.676406 H -1.856449 0.951490 1.089125 H -1.131241 2.505614 0.772177 C 1.009190 0.866850 0.882218 O -0.337827 -0.412780 -0.792201 H 0.260388 1.417060 -1.056750 N -0.738931 -1.442514 0.025285 O -0.846627 -2.480241 -0.545700 O -0.933091 -1.202380 1.187915 C 2.194573 -0.029125 0.531554 H 1.353028 1.901553 0.967728 H 0.596504 0.584990 1.849489 C 2.843556 0.320964 -0.802334 H 2.929077 0.054655 1.333104 H 1.875167 -1.073362 0.522827 H 3.742348 -0.271451 -0.964838 H 2.168938 0.127038 -1.636142 H 3.128079 1.374411 -0.832559 Rotational constants (GHz): 1.4633800 1.1565500 0.8123900 Vibrational harmonic frequencies (cm-1): 52.6195 65.0054 78.2162 117.1042 162.2938 197.2861 242.8160 262.1835 301.2411 351.0635 432.4378 455.6047 521.6374 586.5757 617.5086 755.1242 771.0661 821.7649 882.4007 893.9024 918.9689 963.5287 1019.7584 1056.5976 1070.6790 1101.4188 1153.4144 1167.9001 1190.6573 1265.5866 1281.2463 1322.4602 1361.8577 1372.3297 1378.8676 1390.9529 1403.1585 1423.2101 1430.2507 1494.8049 1497.1782 1508.2229 1517.1595 1750.0855 2979.5238 3006.4983 3057.7059 3059.8652 3070.3938 3101.7974 3105.2127 3128.9432 3130.2215 3142.1406 Zero-point correction (Hartree): 0.160361 2-ONO2-1-pentoxyl.mmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97433775 Electronic state : 2-A Cartesian coordinates (Angs): C 1.367043 -1.567094 0.400842 C 0.285713 -0.868209 -0.415281 O 2.563771 -1.699319 -0.236333 H 1.568134 -1.020894 1.335447 H 1.001140 -2.553147 0.724362 C -1.089118 -0.913767 0.236171 O 0.704153 0.450582 -0.850099 H 0.236040 -1.355437 -1.390181 N 0.812946 1.430903 0.106890 O 1.089109 2.496969 -0.342048 O 0.624905 1.127019 1.255865 C -2.116628 -0.019680 -0.447516 H -1.420138 -1.954431 0.175984 H -1.021774 -0.663539 1.294857 C -3.508637 -0.211131 0.139024 H -1.819156 1.025658 -0.344724 H -2.127155 -0.231620 -1.519291 H -4.234230 0.442058 -0.342749 H -3.846757 -1.240405 0.013209 H -3.512466 0.012719 1.206337 Rotational constants (GHz): 1.5769100 1.0065700 0.7132100 Vibrational harmonic frequencies (cm-1): 51.5656 63.5706 73.5479 90.3384 134.1888 199.2120 243.1769 263.6140 289.4308 326.7636 379.8656 433.2193 535.8171 608.7863 612.8267 738.7523 769.8448 821.8554 885.6794 910.2206 919.5062 965.6865 1030.6566 1063.0670 1074.1985 1108.6090 1151.4970 1166.9773 1202.3333 1267.0282 1289.2366 1332.8083 1346.9282 1372.4845 1375.8928 1391.8095 1415.1843 1417.7348 1428.5089 1487.8513 1495.0060 1505.6032 1511.2132 1749.3022 2982.6303 3008.5865 3053.9226 3059.8980 3063.2153 3089.7260 3098.2231 3120.2156 3130.3415 3140.5455 Zero-point correction (Hartree): 0.160038 2-ONO2-1-pentoxyl.mtmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97587736 Electronic state : 2-A Cartesian coordinates (Angs): C 0.676754 1.793344 0.207110 C 0.201237 0.359472 0.039656 O 0.137421 2.675932 -0.683760 H 0.515435 2.146928 1.235828 H 1.766995 1.835108 0.051753 C 0.929447 -0.625861 0.938939 O -1.196195 0.424415 0.406197 H 0.264631 0.082550 -1.010086 N -1.992465 -0.584993 -0.097214 O -3.121207 -0.516785 0.272977 O -1.485146 -1.390769 -0.827374 C 2.416359 -0.780464 0.614491 H 0.799492 -0.304486 1.975041 H 0.441327 -1.596199 0.837832 C 2.683654 -1.152592 -0.840625 H 2.958204 0.132795 0.870106 H 2.818891 -1.555610 1.267083 H 3.729714 -1.414534 -0.989707 H 2.074250 -2.006902 -1.139400 H 2.454625 -0.330434 -1.519707 Rotational constants (GHz): 1.6569600 0.9233000 0.6913100 Vibrational harmonic frequencies (cm-1): 35.4160 70.9904 77.8984 96.2140 139.3612 202.5494 225.3092 255.6121 288.2457 338.2405 431.4253 456.6687 512.6039 602.5982 672.6715 751.5497 778.2293 820.7937 858.6250 896.7129 951.0781 985.0356 1025.9171 1034.5538 1094.2273 1095.1401 1143.2927 1158.7713 1215.5385 1256.8446 1290.4610 1334.4599 1352.7506 1374.8107 1380.4833 1389.9076 1410.6820 1421.1696 1433.8623 1493.0391 1499.0044 1509.3136 1516.1998 1756.6710 2977.6355 3012.7488 3059.0021 3063.0748 3065.2700 3097.0196 3113.6877 3126.7842 3140.1252 3144.5506 Zero-point correction (Hartree): 0.160462 2-ONO2-1-pentoxyl.mtmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97333005 Electronic state : 2-A Cartesian coordinates (Angs): C 0.769577 1.583866 0.096661 C 0.101678 0.252780 -0.210446 O 0.127233 2.666732 -0.431715 H 0.919647 1.716065 1.177774 H 1.778599 1.591924 -0.345694 C 0.887215 -0.959105 0.264585 O -1.156495 0.344262 0.494779 H -0.103254 0.198444 -1.278618 N -2.167328 -0.472030 0.026003 O -3.162872 -0.398933 0.673316 O -1.946157 -1.138817 -0.946347 C 2.247681 -1.107738 -0.435137 H 1.024364 -0.881029 1.346378 H 0.270600 -1.838115 0.083887 C 3.422779 -0.612667 0.403017 H 2.411130 -2.157105 -0.677149 H 2.225248 -0.584675 -1.395367 H 4.362302 -0.707209 -0.139632 H 3.310274 0.432475 0.693331 H 3.505135 -1.195334 1.320739 Rotational constants (GHz): 1.9171300 0.8071900 0.6301300 Vibrational harmonic frequencies (cm-1): 62.0693 67.5863 84.1182 101.7628 136.3279 197.4135 205.1228 239.5733 278.6317 348.5563 427.6687 439.4087 493.1693 602.5221 661.2618 756.8233 779.7850 820.5398 844.2929 919.0644 948.2140 988.2780 1032.1151 1051.2787 1090.2478 1098.7636 1131.1139 1168.6212 1202.7244 1251.6799 1294.6295 1337.4102 1347.0266 1372.4718 1380.5661 1383.8889 1405.5952 1420.8482 1428.8396 1495.3671 1501.6851 1506.6179 1513.9708 1758.0625 2981.8891 3016.6915 3052.0272 3063.2214 3065.7210 3102.8091 3121.0158 3129.8444 3133.4052 3139.2997 Zero-point correction (Hartree): 0.160341 2-ONO2-1-pentoxyl.mtmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97654714 Electronic state : 2-A Cartesian coordinates (Angs): C -0.146250 1.999749 -0.240164 C 0.000503 0.528383 0.115135 O 0.701930 2.838540 0.421819 H -0.022693 2.148305 -1.323819 H -1.171951 2.334605 -0.021745 C -1.120383 -0.329407 -0.448067 O 1.272353 0.173626 -0.472403 H 0.079145 0.424866 1.196345 N 1.867132 -0.959884 0.044601 O 2.885116 -1.244357 -0.501880 O 1.318295 -1.515581 0.955673 C -2.392844 -0.254583 0.390186 H -1.324153 -0.021397 -1.478145 H -0.784481 -1.366184 -0.486787 C -3.507259 -1.112689 -0.193888 H -2.164174 -0.584711 1.405926 H -2.735211 0.779950 0.469883 H -4.407448 -1.063025 0.416419 H -3.764752 -0.783175 -1.201026 H -3.198357 -2.156590 -0.254154 Rotational constants (GHz): 1.5258100 0.8810500 0.6129400 Vibrational harmonic frequencies (cm-1): 48.0426 66.3628 74.4923 97.5379 106.2202 208.9822 229.9823 239.6148 254.8947 337.8164 389.7589 432.3607 533.9800 577.4131 658.7378 737.5675 765.1597 821.6413 857.1485 924.0877 949.5828 992.6101 1018.9318 1059.2939 1093.2731 1096.2707 1154.7656 1159.0821 1218.9193 1258.2679 1305.2706 1319.4699 1345.5673 1367.0572 1374.3407 1397.5570 1416.7084 1418.0257 1430.4542 1488.0999 1496.5512 1504.7803 1512.4976 1756.9261 2980.8536 3009.1085 3048.3617 3056.4245 3063.4046 3085.5797 3113.3941 3124.7240 3131.4338 3141.7159 Zero-point correction (Hartree): 0.160044 2-ONO2-1-pentoxyl.mtpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97421081 Electronic state : 2-A Cartesian coordinates (Angs): C 1.543707 -1.377395 -0.008178 C 0.399731 -0.577937 0.605799 O 1.220412 -2.661004 -0.336083 H 1.936687 -0.890109 -0.912589 H 2.392485 -1.401995 0.691441 C 0.818419 0.775706 1.188151 O -0.537341 -0.447114 -0.484947 H -0.064756 -1.197613 1.371561 N -1.811713 -0.068149 -0.122945 O -2.540276 0.079659 -1.052801 O -2.041845 0.069323 1.046726 C 0.765878 1.957778 0.220324 H 0.183611 0.995132 2.044367 H 1.837297 0.668067 1.570613 C 1.660767 1.824384 -1.006516 H -0.265179 2.125376 -0.097493 H 1.052647 2.847195 0.782664 H 1.696999 2.760993 -1.560872 H 2.683438 1.568404 -0.721612 H 1.290157 1.059470 -1.688112 Rotational constants (GHz): 1.4189000 1.1473700 0.8232500 Vibrational harmonic frequencies (cm-1): 55.0022 71.0419 96.9709 112.2070 134.7398 218.5434 222.8278 268.1143 305.6598 365.2609 386.1241 452.0914 540.1015 579.0806 686.4776 764.2003 794.7557 821.7553 827.4762 886.3652 942.2706 980.1087 1026.0776 1033.7149 1085.6956 1097.3258 1124.0101 1166.4524 1217.1486 1266.3169 1294.3641 1334.1641 1351.9837 1372.3702 1383.0012 1388.7727 1411.8446 1416.7589 1429.6917 1493.4552 1498.9439 1506.5807 1520.8751 1754.2738 2987.9370 3016.5282 3056.2599 3058.8977 3070.0884 3101.4424 3113.0151 3127.3067 3129.3706 3141.1303 Zero-point correction (Hartree): 0.160581 2-ONO2-1-pentoxyl.mtpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97504201 Electronic state : 2-A Cartesian coordinates (Angs): C 1.293237 -1.553750 -0.185853 C 0.324043 -0.634301 0.542834 O 0.769066 -2.765213 -0.532276 H 1.642337 -1.086132 -1.121008 H 2.200660 -1.701130 0.417547 C 0.991684 0.586411 1.161757 O -0.636487 -0.275586 -0.476371 H -0.196643 -1.211007 1.305061 N -1.854917 0.178364 -0.016970 O -2.576283 0.542468 -0.891262 O -2.053643 0.158078 1.165971 C 1.944549 1.370008 0.257177 H 0.210310 1.247494 1.539781 H 1.537645 0.229869 2.038611 C 1.288183 1.998910 -0.968595 H 2.390922 2.158463 0.864810 H 2.775546 0.732331 -0.054183 H 1.984714 2.664263 -1.476727 H 0.954380 1.250975 -1.685771 H 0.413140 2.584693 -0.681748 Rotational constants (GHz): 1.4245800 1.1098400 0.8038400 Vibrational harmonic frequencies (cm-1): 44.4336 67.7814 89.5076 115.0740 164.8414 195.4839 245.2863 262.2470 297.3100 333.9019 394.5454 484.3643 561.0832 596.5201 653.9769 765.7990 801.6017 818.7236 838.0318 882.3116 948.9750 976.9503 1018.8443 1027.5485 1082.6839 1098.3466 1126.7944 1160.1395 1223.6389 1264.5750 1296.7198 1319.1908 1366.7470 1374.1363 1385.3185 1394.9096 1411.4271 1423.3127 1431.8560 1482.6160 1497.8854 1505.8077 1513.1387 1754.9971 2973.4049 3011.7406 3057.5842 3064.1134 3065.5693 3092.2013 3111.5535 3125.9478 3130.4497 3145.2414 Zero-point correction (Hartree): 0.160559 2-ONO2-1-pentoxyl.mtpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97652439 Electronic state : 2-A Cartesian coordinates (Angs): C 0.143022 -2.050560 -0.106279 C -0.089818 -0.666131 0.483543 O -0.962318 -2.850130 -0.113315 H 0.465993 -1.970053 -1.157147 H 0.971178 -2.551945 0.414784 C 1.192600 0.107734 0.742739 O -0.907535 -0.006224 -0.508963 H -0.675690 -0.768616 1.394749 N -1.669055 1.050972 -0.051076 O -2.284332 1.590189 -0.915338 O -1.633702 1.303583 1.120879 C 2.096698 0.259033 -0.477699 H 0.927973 1.091754 1.133439 H 1.731722 -0.404652 1.544416 C 3.291445 1.155813 -0.180459 H 2.453313 -0.721238 -0.802360 H 1.519279 0.672528 -1.306814 H 3.940162 1.254470 -1.049219 H 2.962223 2.154219 0.108864 H 3.886653 0.752049 0.639641 Rotational constants (GHz): 1.3776800 0.9963400 0.6731200 Vibrational harmonic frequencies (cm-1): 54.9154 73.5654 79.8023 102.9705 133.8376 184.0516 243.1689 250.3931 262.2602 324.3678 371.2751 476.3511 571.2757 644.6758 701.2756 746.0230 772.6443 820.9419 869.1229 874.4191 952.5346 984.4668 1019.8897 1046.8356 1072.6989 1100.3288 1133.3131 1173.5913 1222.5456 1268.7975 1299.5112 1330.1482 1341.2515 1363.5932 1377.4260 1400.8194 1409.0512 1417.8953 1429.6299 1486.0088 1499.1077 1504.7883 1515.0681 1757.1765 2973.4631 3013.4346 3054.9054 3060.1026 3063.1480 3089.6135 3110.2986 3129.7986 3130.5877 3140.7065 Zero-point correction (Hartree): 0.160451 2-ONO2-1-pentoxyl.mttp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97541448 Electronic state : 2-A Cartesian coordinates (Angs): C 0.758806 1.740676 0.315757 C 0.194599 0.355078 0.038736 O 0.361635 2.710483 -0.556209 H 0.511613 2.056885 1.340940 H 1.858823 1.701850 0.289795 C 0.855538 -0.737051 0.877064 O -1.205364 0.505818 0.363858 H 0.271949 0.142093 -1.027237 N -2.025687 -0.487023 -0.130625 O -3.165752 -0.355374 0.183756 O -1.520736 -1.346637 -0.799794 C 1.900160 -1.531044 0.096074 H 1.310405 -0.284974 1.764074 H 0.083992 -1.417701 1.234218 C 3.059211 -0.685732 -0.420261 H 2.287717 -2.320765 0.740304 H 1.401294 -2.025084 -0.740377 H 3.805301 -1.307171 -0.912768 H 2.726419 0.055526 -1.148888 H 3.554140 -0.157371 0.397213 Rotational constants (GHz): 1.7072300 0.9366100 0.6720000 Vibrational harmonic frequencies (cm-1): 51.4251 75.2049 89.4326 103.9851 143.4390 206.5573 243.5472 281.4859 312.5882 318.4214 357.0876 432.6723 456.0874 542.8446 642.8035 760.1591 777.3981 823.0061 863.8566 902.6705 943.1258 981.6791 1017.8865 1031.6636 1089.9665 1102.2832 1141.0156 1159.8723 1214.8908 1252.5952 1300.3077 1317.4693 1354.0687 1369.8072 1383.4635 1389.0245 1412.1604 1418.4647 1430.5803 1492.2468 1497.4150 1508.6301 1514.1918 1755.3195 2981.5122 3008.0577 3046.8834 3052.4100 3067.6543 3100.2901 3113.2337 3121.1925 3124.0153 3136.4205 Zero-point correction (Hartree): 0.159960 2-ONO2-1-pentoxyl.pmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96604213 Electronic state : 2-A Cartesian coordinates (Angs): C -0.139836 1.921180 0.128537 C -0.115742 0.830976 -0.944381 O -0.330380 1.459734 1.398930 H 0.744337 2.564238 0.036099 H -1.025183 2.554156 -0.053822 C 1.163532 -0.018484 -0.978867 O -1.376593 0.121988 -0.925885 H -0.218980 1.334650 -1.905403 N -1.609733 -0.826852 0.061791 O -2.766025 -1.080718 0.180532 O -0.671731 -1.303879 0.627441 C 1.999522 -0.046997 0.299112 H 0.896268 -1.033105 -1.272807 H 1.785715 0.377518 -1.784730 C 3.127708 -1.064285 0.191936 H 2.420605 0.944657 0.480880 H 1.368627 -0.283212 1.154768 H 3.755411 -1.054313 1.081418 H 2.724639 -2.070875 0.075521 H 3.763418 -0.857093 -0.670627 Rotational constants (GHz): 1.8984000 0.9801700 0.8325400 Vibrational harmonic frequencies (cm-1): 37.8960 56.5626 90.8414 128.6703 167.3257 201.3959 245.4831 263.5270 296.8426 326.3662 343.8942 479.4971 581.4386 677.5862 738.8455 795.1419 804.6999 827.4084 882.9172 899.7252 918.5247 945.0462 1017.2101 1056.5063 1079.7332 1108.5132 1143.4163 1165.0740 1190.3665 1278.7343 1292.8990 1316.9686 1348.2323 1365.9008 1377.4118 1404.6963 1410.8182 1413.4706 1430.9203 1486.8563 1497.6248 1504.7750 1512.3715 1765.3105 2958.7764 3032.7031 3057.2279 3062.0522 3062.7851 3105.0241 3109.6349 3119.5977 3133.8260 3140.4488 Zero-point correction (Hartree): 0.160974 2-ONO2-1-pentoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97753129 Electronic state : 2-A Cartesian coordinates (Angs): C -0.302866 1.247343 0.696933 C -0.167824 -0.118839 0.032601 O -0.519532 2.279856 -0.169119 H -1.094992 1.224699 1.459277 H 0.611136 1.498440 1.257694 C -1.240729 -0.370729 -1.015040 O 1.070524 -0.205066 -0.710192 H -0.163957 -0.894977 0.796233 N 2.208072 -0.389007 0.047226 O 3.201181 -0.455670 -0.603624 O 2.083547 -0.462380 1.241044 C -2.659405 -0.219901 -0.468838 H -1.082056 0.331470 -1.833399 H -1.097602 -1.377553 -1.410396 C -2.962131 -1.134124 0.713288 H -2.838830 0.821875 -0.193290 H -3.352767 -0.437704 -1.281439 H -4.013297 -1.078833 0.991354 H -2.733608 -2.172825 0.468782 H -2.378562 -0.867955 1.596065 Rotational constants (GHz): 2.2550600 0.7581400 0.6938300 Vibrational harmonic frequencies (cm-1): 62.0521 70.9915 86.5041 126.8756 135.9464 199.7906 237.6765 267.6336 307.7285 322.0460 403.8378 451.8607 603.1755 666.6417 703.6821 742.6999 771.8154 823.3190 859.4134 899.2483 925.5205 959.4669 1001.8990 1031.7147 1076.7228 1097.9113 1126.3504 1176.2979 1197.4773 1258.5828 1298.9456 1341.0492 1359.6569 1370.4320 1377.4055 1387.0297 1402.8980 1421.6609 1429.8047 1492.4200 1499.5676 1509.1946 1513.5220 1753.6449 2981.9488 3010.9557 3057.5818 3065.6925 3076.9327 3100.6131 3114.4638 3126.0418 3131.9342 3138.8419 Zero-point correction (Hartree): 0.160741 2-ONO2-1-pentoxyl.ppmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97421866 Electronic state : 2-A Cartesian coordinates (Angs): C 0.282667 1.376254 -0.349490 C 0.175744 -0.121642 -0.067190 O 0.371987 2.155386 0.765611 H 1.143487 1.586813 -0.998811 H -0.586447 1.729447 -0.925307 C 1.255388 -0.644726 0.874457 O -1.072365 -0.385822 0.622458 H 0.172118 -0.678137 -1.005073 N -2.206039 -0.355108 -0.161313 O -3.206743 -0.549542 0.451445 O -2.072032 -0.151559 -1.338921 C 2.498608 -1.166345 0.154993 H 1.520950 0.145793 1.578786 H 0.820320 -1.455173 1.458383 C 3.216778 -0.141273 -0.715727 H 3.188382 -1.534894 0.915018 H 2.222540 -2.030643 -0.453621 H 4.171737 -0.531775 -1.063962 H 2.634645 0.114686 -1.602042 H 3.412658 0.778326 -0.161175 Rotational constants (GHz): 2.2890100 0.7517000 0.6837300 Vibrational harmonic frequencies (cm-1): 31.4662 68.7258 83.1951 105.6890 170.1574 192.5045 242.6433 287.2920 303.1815 312.9197 391.2071 442.2138 528.4746 605.8962 715.3596 743.1835 778.9147 822.2450 846.7425 902.0639 914.9035 960.3504 991.9969 1036.5328 1071.6199 1103.2883 1123.5597 1163.7342 1206.8987 1256.5996 1301.8036 1337.4939 1354.4782 1366.0534 1378.6071 1392.3122 1409.3721 1416.1567 1426.1332 1492.9841 1498.4804 1508.0110 1516.7413 1752.0228 2987.4303 3023.0315 3054.6063 3059.8677 3075.1754 3097.6227 3101.0599 3122.5025 3126.8821 3135.1206 Zero-point correction (Hartree): 0.160241 2-ONO2-1-pentoxyl.ppmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97773369 Electronic state : 2-A Cartesian coordinates (Angs): C -0.026276 1.510649 0.309293 C -0.027482 -0.014786 0.326975 O -0.420549 2.064404 -0.874110 H -0.646581 1.901682 1.128300 H 0.981682 1.901669 0.518499 C -1.289493 -0.612892 -0.268743 O 1.037645 -0.533407 -0.504196 H 0.127292 -0.365071 1.347210 N 2.304435 -0.456695 0.033997 O 3.147939 -0.891416 -0.682835 O 2.421219 0.020463 1.131697 C -2.554263 -0.145643 0.445147 H -1.337585 -0.340250 -1.324030 H -1.210816 -1.699787 -0.214671 C -3.786094 -0.884730 -0.060919 H -2.448169 -0.297922 1.522862 H -2.688045 0.927002 0.290357 H -4.690129 -0.535021 0.434884 H -3.910718 -0.734747 -1.133682 H -3.696359 -1.956626 0.117324 Rotational constants (GHz): 2.4693800 0.6801400 0.6089400 Vibrational harmonic frequencies (cm-1): 62.0027 69.8866 81.8597 93.4320 127.1789 175.5237 242.0552 263.5621 273.3283 324.2270 348.3252 458.5373 505.6633 641.6363 661.7131 745.0174 766.8944 822.8388 859.4147 915.2405 926.8109 963.4762 1004.4996 1046.5979 1073.0999 1105.4432 1127.4914 1176.3889 1206.3505 1265.6990 1304.1575 1333.4319 1356.0855 1362.8020 1377.5020 1391.0167 1407.0020 1417.1932 1428.5683 1491.4958 1498.4559 1505.0458 1513.3093 1752.8930 2985.7093 3013.4793 3048.0244 3063.6553 3075.0918 3085.5759 3109.0233 3125.6101 3133.5450 3140.9441 Zero-point correction (Hartree): 0.160050 2-ONO2-1-pentoxyl.pppp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97585672 Electronic state : 2-A Cartesian coordinates (Angs): C -0.211993 -1.691436 0.295041 C -0.071730 -0.581949 -0.747362 O -0.731937 -1.289266 1.488982 H -0.767173 -2.535305 -0.137181 H 0.788740 -2.080205 0.549015 C -1.410585 -0.078312 -1.272526 O 0.605136 0.565517 -0.194826 H 0.523287 -0.960501 -1.578133 N 1.967115 0.429271 -0.021132 O 2.478384 1.393779 0.449819 O 2.476948 -0.606121 -0.357383 C -2.469632 0.299249 -0.237952 H -1.211490 0.772435 -1.927749 H -1.799886 -0.877816 -1.907279 C -2.125188 1.512618 0.618160 H -3.393977 0.493753 -0.785281 H -2.679243 -0.558892 0.407004 H -2.980607 1.802639 1.226834 H -1.291102 1.303370 1.283501 H -1.851829 2.363333 -0.007700 Rotational constants (GHz): 2.0208900 0.9311400 0.8185700 Vibrational harmonic frequencies (cm-1): 68.3053 79.9240 86.4010 122.5806 156.2987 213.8830 253.0479 257.7170 296.1749 332.4764 378.0778 484.8802 572.8271 727.9217 741.7160 792.3940 818.1127 831.5589 863.5522 876.0089 915.1164 964.1635 1012.0669 1039.0661 1090.9259 1111.3795 1118.7667 1155.5624 1196.0263 1272.5258 1307.4319 1319.7580 1355.9131 1368.3014 1386.3720 1391.3788 1404.9091 1422.1523 1435.3394 1474.9826 1494.5973 1503.4476 1515.6960 1755.4171 2962.6176 3017.9455 3046.7188 3058.7642 3066.9428 3085.8299 3102.8688 3109.8488 3131.8470 3161.2834 Zero-point correction (Hartree): 0.161089 2-ONO2-1-pentoxyl.pppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97686419 Electronic state : 2-A Cartesian coordinates (Angs): C 0.082492 1.700872 0.167141 C 0.030905 0.295491 0.770949 O -0.249326 1.764272 -1.152872 H -0.514806 2.386678 0.783525 H 1.119720 2.074350 0.204764 C -1.384251 -0.244212 0.906981 O 0.714767 -0.655260 -0.069515 H 0.519971 0.314329 1.744500 N 2.090792 -0.578971 -0.065381 O 2.607001 -1.363826 -0.793974 O 2.606454 0.234430 0.654266 C -2.202465 -0.259746 -0.379727 H -1.320630 -1.254689 1.316411 H -1.889942 0.367332 1.659076 C -3.567154 -0.899418 -0.158178 H -2.333072 0.761098 -0.747635 H -1.654268 -0.797446 -1.153673 H -4.158411 -0.894754 -1.072244 H -3.462445 -1.934722 0.168514 H -4.129989 -0.364224 0.608195 Rotational constants (GHz): 2.2390800 0.7758100 0.6842200 Vibrational harmonic frequencies (cm-1): 64.3720 76.5210 83.4668 100.3475 136.2711 195.4972 249.1899 267.1258 280.0592 307.7470 335.6459 501.2952 581.8287 725.0774 749.3864 785.3215 819.5717 831.5831 865.8167 891.5131 926.1828 967.3097 1025.1644 1043.0725 1078.9610 1106.9092 1122.3414 1177.9898 1192.7965 1275.8720 1314.4341 1327.5084 1341.2664 1354.0301 1373.2165 1396.8738 1414.4757 1416.4368 1432.2491 1476.1687 1493.5210 1505.9100 1511.4097 1755.9502 2965.2061 3019.3001 3051.7176 3057.1238 3060.1747 3093.2428 3108.5375 3110.8289 3128.5975 3140.9211 Zero-point correction (Hartree): 0.160869 2-ONO2-1-pentoxyl.pptm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97576470 Electronic state : 2-A Cartesian coordinates (Angs): C -0.579973 1.923858 -0.399115 C 0.201293 0.615718 -0.393010 O -0.571505 2.588524 0.792746 H -0.209276 2.582814 -1.197945 H -1.638471 1.745531 -0.647837 C 1.612418 0.783543 0.150133 O -0.436574 -0.328900 0.500635 H 0.213310 0.189973 -1.396885 N -1.547553 -0.969598 -0.001510 O -2.020561 -1.754775 0.756783 O -1.909159 -0.683654 -1.112305 C 2.586994 -0.312399 -0.275281 H 1.982922 1.750265 -0.197078 H 1.547524 0.850140 1.237617 C 2.172238 -1.724718 0.122899 H 2.721515 -0.264675 -1.358927 H 3.559855 -0.084611 0.162786 H 2.964792 -2.434841 -0.108494 H 1.958104 -1.785645 1.189953 H 1.277169 -2.047352 -0.409232 Rotational constants (GHz): 1.4269200 1.1503000 0.7435500 Vibrational harmonic frequencies (cm-1): 47.7963 61.2251 83.2767 93.4588 142.7788 206.2576 243.2699 270.4241 296.8932 323.7811 384.7294 479.0096 567.3333 639.2301 718.3269 735.1982 782.6424 822.1756 865.1093 899.6457 911.9130 962.6984 1000.9750 1021.9035 1085.8510 1098.0075 1117.7341 1174.2581 1202.1532 1270.9810 1295.8718 1329.3534 1359.7106 1362.5854 1381.4408 1384.8085 1410.5056 1423.2800 1430.8557 1478.7013 1492.9468 1504.4343 1510.2618 1751.3143 2975.6723 3008.4408 3054.6634 3065.8860 3068.5810 3093.8173 3102.5818 3115.7123 3133.8074 3140.1479 Zero-point correction (Hartree): 0.160348 2-ONO2-1-pentoxyl.pptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97775168 Electronic state : 2-A Cartesian coordinates (Angs): C 0.580711 1.825301 0.592625 C -0.210531 0.543688 0.358572 O 0.765061 2.589745 -0.521430 H 0.105589 2.419123 1.387357 H 1.588604 1.595552 0.974870 C -1.558614 0.817341 -0.284502 O 0.482915 -0.316097 -0.573534 H -0.323537 0.012366 1.302273 N 1.553694 -1.014853 -0.059001 O 2.092074 -1.708499 -0.861081 O 1.819956 -0.860374 1.103289 C -2.368144 -0.437340 -0.603154 H -2.112644 1.448935 0.415738 H -1.394530 1.405689 -1.188546 C -2.589171 -1.342578 0.603217 H -3.331632 -0.122044 -1.005169 H -1.868584 -0.995574 -1.394993 H -3.271278 -2.155379 0.359689 H -1.656634 -1.794882 0.943451 H -3.016769 -0.786481 1.439834 Rotational constants (GHz): 1.4570900 1.0838600 0.7478300 Vibrational harmonic frequencies (cm-1): 44.7006 72.6773 76.2424 115.7328 132.9612 204.5018 218.4292 273.0816 274.6092 329.8427 398.5677 495.5962 570.5072 678.5615 714.0863 749.6466 771.4281 822.2356 875.0891 899.6352 918.1647 963.8940 1000.6665 1027.0781 1084.1329 1097.8162 1108.0798 1180.9415 1203.0289 1275.7918 1291.3186 1334.8066 1358.7002 1366.5306 1377.2915 1384.4617 1409.4957 1421.0622 1431.4981 1482.7705 1496.0217 1505.4681 1513.1084 1753.0391 2972.6613 3005.8677 3055.2178 3056.4503 3076.8059 3104.0034 3108.1007 3127.0878 3128.8840 3138.3976 Zero-point correction (Hartree): 0.160558 2-ONO2-1-pentoxyl.pptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97797163 Electronic state : 2-A Cartesian coordinates (Angs): C -0.595461 1.856990 -0.356611 C 0.036946 0.474669 -0.473243 O -0.463960 2.435495 0.871169 H -0.194471 2.520474 -1.136752 H -1.678474 1.807588 -0.554710 C 1.496671 0.476483 -0.059592 O -0.604801 -0.451441 0.433096 H -0.080883 0.101204 -1.490664 N -1.839088 -0.917873 0.036145 O -2.325321 -1.679396 0.809497 O -2.278707 -0.524653 -1.011651 C 2.193115 -0.863957 -0.255778 H 1.998388 1.245411 -0.653744 H 1.559065 0.792941 0.983948 C 3.660861 -0.801718 0.145543 H 1.680100 -1.625699 0.332076 H 2.107561 -1.164075 -1.303375 H 4.152230 -1.762617 0.001781 H 4.196790 -0.058347 -0.446173 H 3.762837 -0.526617 1.195797 Rotational constants (GHz): 1.6985200 0.8472400 0.6460400 Vibrational harmonic frequencies (cm-1): 66.4047 72.7138 80.2834 89.8501 113.5378 192.1644 238.8579 250.4175 282.1070 305.1312 348.0540 494.0348 574.0388 686.3560 723.3470 748.6896 763.8568 823.0027 870.2338 911.8976 922.7543 967.8320 1017.0900 1032.9706 1076.7091 1098.3419 1123.7545 1187.5846 1211.3571 1273.4873 1291.2882 1336.0402 1357.1016 1359.6536 1368.0504 1382.0102 1416.7532 1419.4522 1431.2664 1481.3959 1498.0186 1505.8878 1513.3549 1753.8000 2974.1234 3008.7596 3051.7118 3057.7654 3060.9937 3092.0982 3105.0229 3114.4708 3129.8620 3140.1126 Zero-point correction (Hartree): 0.160374 2-ONO2-1-pentoxyl.ptmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97652471 Electronic state : 2-A Cartesian coordinates (Angs): C 0.812870 1.561837 -0.731975 C 0.147226 0.257649 -0.311804 O 1.115484 2.418573 0.286794 H 1.765522 1.333970 -1.237881 H 0.207872 2.085891 -1.484528 C 0.802967 -0.393420 0.893501 O -1.212623 0.643208 0.003686 H 0.115851 -0.414044 -1.168535 N -2.142733 -0.376876 -0.026658 O -3.227070 -0.030383 0.320022 O -1.779022 -1.459258 -0.395738 C 2.280605 -0.717421 0.673000 H 0.692687 0.286252 1.738396 H 0.260134 -1.310840 1.124229 C 2.535506 -1.607663 -0.539306 H 2.852990 0.208761 0.586119 H 2.650557 -1.214496 1.569923 H 3.575320 -1.928004 -0.578139 H 1.907957 -2.499583 -0.504108 H 2.321036 -1.092783 -1.477474 Rotational constants (GHz): 1.8574900 0.8913900 0.6775800 Vibrational harmonic frequencies (cm-1): 52.7611 70.7877 90.4668 99.5831 124.6036 214.8090 233.1058 287.1404 311.4438 330.4071 376.5396 455.3064 562.0391 636.0282 662.6794 755.1976 773.1081 819.3113 861.1182 899.7509 941.3988 957.5824 1013.3702 1025.6552 1075.2293 1097.6428 1130.4976 1162.3038 1203.4469 1256.8674 1293.7015 1349.5542 1362.9779 1365.3911 1378.9668 1387.4136 1407.9493 1420.9378 1431.5053 1490.1529 1499.5810 1508.4411 1514.1154 1756.2365 2973.0157 3017.2395 3056.8454 3066.6949 3079.8556 3099.8716 3115.0775 3125.6730 3132.9905 3138.9050 Zero-point correction (Hartree): 0.160504 2-ONO2-1-pentoxyl.ptmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96992475 Electronic state : 2-A Cartesian coordinates (Angs): C 0.786245 1.723250 -0.609880 C 0.170448 0.351902 -0.291511 O 0.764405 2.496033 0.526680 H 1.805436 1.544473 -0.967666 H 0.175681 2.187697 -1.391515 C 0.840031 -0.382710 0.873032 O -1.216573 0.647629 -0.020184 H 0.217604 -0.242418 -1.204454 N -2.054319 -0.446991 -0.088193 O -3.183115 -0.192863 0.186211 O -1.572714 -1.499374 -0.410183 C 1.785685 -1.487750 0.409017 H 1.373141 0.335826 1.497135 H 0.057991 -0.820753 1.492103 C 2.958551 -0.985756 -0.426075 H 2.166364 -2.003166 1.291263 H 1.211512 -2.222748 -0.159503 H 3.653409 -1.794406 -0.647220 H 2.628660 -0.576048 -1.382082 H 3.508647 -0.204533 0.101602 Rotational constants (GHz): 1.7901500 0.9433400 0.6836000 Vibrational harmonic frequencies (cm-1): 49.0579 76.6014 104.9110 109.6327 137.1945 198.3866 265.5923 276.6920 300.2653 327.2506 403.7169 440.1390 562.9700 667.2898 760.3770 778.9956 821.2622 851.9933 898.6637 929.2775 952.1186 1002.9035 1021.9040 1039.1406 1095.0789 1131.8659 1149.1348 1205.4139 1270.1521 1299.1220 1319.5440 1348.7907 1357.0873 1384.5219 1398.1122 1419.3443 1423.2157 1491.6969 1494.1808 1501.2386 1508.2203 1515.9747 1665.8649 1756.9283 3024.0370 3055.0292 3064.5748 3079.1940 3090.4622 3101.3640 3103.2138 3123.6012 3129.2553 3136.4180 Zero-point correction (Hartree): 0.163160 2-ONO2-1-pentoxyl.ptmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97694109 Electronic state : 2-A Cartesian coordinates (Angs): C -0.424939 1.884266 0.563832 C 0.032510 0.433275 0.467310 O -0.887989 2.428927 -0.598642 H -1.254988 1.953304 1.285393 H 0.370543 2.517442 0.979547 C -0.919183 -0.454839 -0.311432 O 1.313183 0.520336 -0.202755 H 0.199285 0.048975 1.473873 N 2.152116 -0.562942 -0.030025 O 3.152798 -0.484825 -0.669141 O 1.805010 -1.428335 0.725227 C -2.298619 -0.545565 0.334820 H -1.006991 -0.058157 -1.323870 H -0.484440 -1.452864 -0.378883 C -3.182803 -1.565775 -0.370490 H -2.192440 -0.816208 1.389129 H -2.783963 0.432201 0.306161 H -4.171939 -1.614618 0.082031 H -3.305921 -1.305689 -1.422186 H -2.739775 -2.560785 -0.322780 Rotational constants (GHz): 1.7644600 0.8319500 0.6258700 Vibrational harmonic frequencies (cm-1): 58.1351 68.0483 75.0772 96.8213 102.5091 191.4084 240.4143 258.0414 287.3276 324.4356 371.7327 435.6913 455.6180 629.4592 644.2962 744.6725 779.9838 819.2505 862.2765 915.0980 950.7353 953.1690 1018.5992 1039.4919 1073.8110 1107.0218 1131.0298 1164.1760 1206.9557 1263.6333 1306.9348 1332.8363 1358.0859 1369.8584 1378.2116 1393.9738 1406.0177 1416.2177 1430.3014 1489.2809 1497.1630 1504.3607 1512.1008 1756.4973 2975.8217 3018.8121 3046.8434 3063.2903 3079.6631 3085.3804 3107.0697 3127.3768 3134.0831 3140.5275 Zero-point correction (Hartree): 0.159927 2-ONO2-1-pentoxyl.ptpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97461228 Electronic state : 2-A Cartesian coordinates (Angs): C 1.270974 -1.710200 -0.028632 C 0.212067 -0.814795 0.604199 O 1.950335 -1.163075 -1.080126 H 1.953600 -2.077616 0.749045 H 0.781535 -2.600670 -0.458200 C 0.785217 0.417510 1.292693 O -0.675889 -0.485611 -0.486345 H -0.346147 -1.409353 1.327322 N -1.924540 -0.030047 -0.118782 O -2.572740 0.349033 -1.042128 O -2.220574 -0.072206 1.043644 C 1.731707 1.292714 0.472485 H -0.047516 1.018312 1.662268 H 1.308383 0.048496 2.178889 C 1.082853 1.977522 -0.725803 H 2.130044 2.050979 1.149297 H 2.591988 0.706022 0.139069 H 1.761088 2.710488 -1.160535 H 0.819863 1.259671 -1.499054 H 0.172976 2.502363 -0.426631 Rotational constants (GHz): 1.8077800 0.9931400 0.8761800 Vibrational harmonic frequencies (cm-1): 53.5104 72.1943 110.9356 123.4014 161.4995 194.6292 253.4452 272.7871 286.5921 348.4613 358.3952 485.7851 573.2662 683.4127 755.3561 801.0804 814.8524 832.8315 845.5892 872.3626 933.9331 966.9599 1001.2605 1040.6499 1083.9690 1102.6790 1116.9548 1144.2191 1205.3716 1271.5423 1299.3369 1337.8035 1362.9235 1367.2659 1385.1204 1385.8877 1403.4026 1420.0666 1431.6324 1481.8238 1494.4210 1504.5610 1514.9339 1754.5552 2964.4843 3024.6574 3047.8142 3059.1874 3060.5520 3085.7385 3106.6710 3107.8137 3126.3862 3159.9969 Zero-point correction (Hartree): 0.160964 2-ONO2-1-pentoxyl.ptpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97512224 Electronic state : 2-A Cartesian coordinates (Angs): C -0.550732 2.014365 0.432779 C 0.070754 0.649432 0.710908 O -1.146828 2.150651 -0.788680 H -1.230673 2.279814 1.253181 H 0.245964 2.777459 0.427535 C -0.943698 -0.479256 0.808592 O 0.992760 0.440785 -0.380578 H 0.642580 0.719749 1.635474 N 2.008248 -0.462040 -0.134096 O 2.694321 -0.661983 -1.085435 O 2.096898 -0.924658 0.969768 C -1.862866 -0.632211 -0.398722 H -0.400850 -1.410243 0.983420 H -1.539650 -0.302338 1.708696 C -2.746925 -1.866005 -0.267584 H -2.490074 0.256335 -0.504440 H -1.263940 -0.691776 -1.308407 H -3.414794 -1.965935 -1.121541 H -2.142958 -2.772004 -0.205230 H -3.359748 -1.813088 0.633544 Rotational constants (GHz): 1.6261800 0.9297300 0.7218500 Vibrational harmonic frequencies (cm-1): 52.2778 73.9736 94.4031 115.8970 130.7313 162.6082 237.2244 252.6253 293.9652 305.3287 350.5822 494.5154 577.2905 691.3826 743.9501 800.8882 819.5662 832.6702 855.6872 877.2345 945.0249 966.6429 1008.0285 1048.7934 1077.0827 1105.8764 1114.9114 1166.9265 1203.1639 1270.3408 1319.3923 1330.4701 1347.1481 1364.9991 1373.4030 1388.6332 1410.1080 1415.1544 1430.3982 1480.6801 1493.3005 1505.1480 1511.5002 1756.1610 2961.7831 3023.8215 3051.3433 3056.4689 3059.9384 3092.8180 3107.5502 3114.4664 3128.3730 3139.9519 Zero-point correction (Hartree): 0.160685 2-ONO2-1-pentoxyl.pttm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97317939 Electronic state : 2-A Cartesian coordinates (Angs): C -2.274295 -0.594235 -0.349809 C -0.858891 -0.058764 -0.530178 O -2.851597 -0.320954 0.857043 H -2.929533 -0.162454 -1.123360 H -2.306513 -1.680560 -0.516231 C -0.760557 1.424623 -0.221910 O -0.054069 -0.844033 0.384661 H -0.526475 -0.272598 -1.544381 N 1.192948 -1.234588 -0.059563 O 1.804263 -1.842497 0.761507 O 1.523614 -0.936599 -1.172991 C 0.618983 2.061761 -0.409163 H -1.477141 1.911614 -0.888762 H -1.120178 1.588244 0.796155 C 1.555009 1.900925 0.785565 H 1.087577 1.667267 -1.312521 H 0.471085 3.128841 -0.580710 H 2.492785 2.426249 0.610321 H 1.098836 2.319077 1.683603 H 1.799741 0.863243 1.004053 Rotational constants (GHz): 1.5357300 1.1134300 0.7900300 Vibrational harmonic frequencies (cm-1): 60.9088 77.8733 82.5175 91.6991 127.8405 171.4287 208.7128 272.8393 306.1771 310.7284 319.2047 373.7392 461.8123 569.6098 653.3511 758.1581 778.5089 816.1979 854.3397 909.0591 945.9673 953.2225 1005.5993 1018.5711 1087.0384 1101.8373 1123.8004 1147.6430 1210.3708 1260.4294 1307.1096 1332.9473 1359.9592 1367.1308 1380.2442 1396.5287 1416.7204 1427.0279 1429.2446 1480.1262 1492.7590 1505.2447 1509.1592 1754.1644 2973.8032 3010.2089 3055.7068 3067.5224 3071.6530 3098.5514 3105.6835 3130.2038 3135.6553 3155.9588 Zero-point correction (Hartree): 0.159523 2-ONO2-1-pentoxyl.pttt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97576259 Electronic state : 2-A Cartesian coordinates (Angs): C -0.698121 -2.186053 0.479808 C -0.198287 -0.748047 0.524888 O -0.487715 -2.840181 -0.700134 H -0.189740 -2.771112 1.263282 H -1.767983 -2.238678 0.726848 C 1.251287 -0.617409 0.096865 O -1.055112 -0.030724 -0.396913 H -0.358674 -0.347679 1.524375 N -1.405000 1.259422 -0.043202 O -2.015066 1.821126 -0.896774 O -1.085257 1.660577 1.040420 C 1.785708 0.809647 0.096415 H 1.848383 -1.231318 0.778102 H 1.353359 -1.057671 -0.897230 C 3.251705 0.855635 -0.314178 H 1.199077 1.418809 -0.594857 H 1.657993 1.251640 1.086256 H 3.629157 1.876836 -0.321991 H 3.866875 0.275288 0.374754 H 3.387990 0.438911 -1.312714 Rotational constants (GHz): 1.2426700 1.1506100 0.6909100 Vibrational harmonic frequencies (cm-1): 56.5770 77.4639 81.3765 99.8769 109.0018 142.4278 242.9340 249.7596 305.2688 312.3528 339.5655 346.4981 491.4514 577.7371 645.6666 743.5853 775.1617 813.8128 873.5282 918.3680 951.3789 954.0194 1010.7640 1018.9374 1074.2961 1097.3878 1127.3618 1171.3775 1210.6615 1268.2361 1292.2700 1337.8863 1355.0937 1360.8974 1374.4956 1397.5993 1416.6829 1421.7312 1425.5229 1478.5945 1493.4905 1505.3383 1510.1475 1756.5905 2973.4844 3012.1773 3048.7512 3059.3406 3064.1703 3088.0593 3106.9720 3128.4906 3130.9461 3140.8799 Zero-point correction (Hartree): 0.159395 2-ONO2-1-pentoxyl.tmmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97440155 Electronic state : 2-A Cartesian coordinates (Angs): C -0.277047 1.505720 -0.134328 C -0.149984 0.097192 0.454005 O -1.475540 2.088891 0.167176 H 0.512427 2.164610 0.263047 H -0.137488 1.524608 -1.222768 C -0.709776 -1.005192 -0.429994 O 1.187576 -0.213013 0.926164 H -0.679296 0.113918 1.406357 N 2.193135 -0.219988 -0.013954 O 3.225372 -0.638777 0.402648 O 1.939967 0.200392 -1.111587 C -2.199753 -0.820650 -0.726076 H -0.151784 -1.033689 -1.365751 H -0.555342 -1.959006 0.079479 C -3.087559 -0.878412 0.512021 H -2.360498 0.126085 -1.248012 H -2.495490 -1.604366 -1.424269 H -4.139767 -0.885965 0.231947 H -2.889137 -1.782391 1.090483 H -2.929853 -0.015791 1.158191 Rotational constants (GHz): 2.3423900 0.7899400 0.6919400 Vibrational harmonic frequencies (cm-1): 64.0617 75.6080 112.9677 118.2946 137.1149 144.3701 224.8879 254.3556 338.0257 355.8612 376.7236 410.3548 453.3962 471.8277 687.1045 754.0869 771.3268 823.4659 870.9485 905.2779 940.8763 958.2595 1029.2666 1052.3681 1077.6495 1090.3240 1106.9290 1170.5681 1199.8453 1270.7088 1292.9657 1328.0493 1352.3620 1370.8127 1380.3054 1396.3925 1402.4027 1419.8943 1423.9902 1493.2314 1496.4490 1505.6111 1519.0476 1753.4463 2971.6295 3020.5683 3057.0551 3063.5337 3066.6347 3099.5810 3110.4063 3126.1293 3132.3439 3144.6825 Zero-point correction (Hartree): 0.159869 2-ONO2-1-pentoxyl.tmmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97210684 Electronic state : 2-A Cartesian coordinates (Angs): C -0.404871 1.395326 -0.191711 C -0.051866 0.188983 0.684284 O -1.526221 2.047132 0.242921 H 0.415478 2.131138 -0.176676 H -0.529212 1.131725 -1.248808 C -0.668471 -1.143583 0.288218 O 1.379486 0.064347 0.906806 H -0.373983 0.444591 1.694607 N 2.156678 -0.174660 -0.203435 O 3.291695 -0.416534 0.057357 O 1.632405 -0.099641 -1.282903 C -2.195791 -1.184411 0.422133 H -0.382999 -1.397481 -0.733546 H -0.232481 -1.896444 0.946919 C -2.965327 -0.556222 -0.736934 H -2.485739 -2.232793 0.498354 H -2.493907 -0.715579 1.362876 H -4.028689 -0.774992 -0.648419 H -2.865258 0.527549 -0.769483 H -2.620925 -0.958083 -1.691173 Rotational constants (GHz): 2.3214800 0.7998900 0.7095700 Vibrational harmonic frequencies (cm-1): 35.5167 67.6811 96.1327 131.1345 140.3436 197.8414 238.9389 268.3968 306.4220 376.0739 389.2237 443.1983 448.7745 631.6532 687.1347 761.6907 777.0264 822.5188 867.9070 912.5824 939.7333 957.8550 1040.5644 1056.8185 1083.8191 1091.5136 1115.0002 1171.4187 1206.7470 1269.7369 1306.7058 1331.4073 1353.5122 1378.3339 1383.0937 1397.3311 1406.0096 1420.7856 1425.1430 1490.4302 1497.1298 1503.7966 1516.8293 1752.6159 2974.6381 3034.8519 3060.1586 3065.0034 3068.7613 3099.4954 3100.9480 3120.4080 3132.0870 3144.2022 Zero-point correction (Hartree): 0.160604 2-ONO2-1-pentoxyl.tmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97459346 Electronic state : 2-A Cartesian coordinates (Angs): C -0.030961 1.624224 -0.337693 C -0.000156 0.416085 0.604241 O -1.025058 2.506278 -0.019644 H 0.919069 2.180818 -0.281087 H -0.128131 1.336398 -1.391914 C -0.900711 -0.732175 0.185215 O 1.343786 -0.028689 0.926170 H -0.314382 0.784422 1.581574 N 2.112871 -0.485259 -0.120113 O 3.138232 -0.977447 0.227600 O 1.693804 -0.328723 -1.236078 C -2.367048 -0.309554 0.130603 H -0.592157 -1.109968 -0.790632 H -0.780541 -1.543434 0.906635 C -3.273364 -1.478916 -0.230978 H -2.662069 0.109167 1.095308 H -2.495638 0.492664 -0.599731 H -4.316983 -1.171650 -0.273226 H -3.004632 -1.891911 -1.203836 H -3.187298 -2.279022 0.504983 Rotational constants (GHz): 1.9137000 0.8079300 0.6492000 Vibrational harmonic frequencies (cm-1): 63.3506 80.4064 93.3885 107.6519 129.6006 171.5970 237.7070 250.0260 290.9569 371.8772 387.3586 403.9019 479.0398 616.6550 689.3487 749.0657 777.2502 823.6123 873.3922 927.7571 941.7618 963.4950 1047.1306 1058.1565 1078.5528 1092.6978 1116.6009 1170.9595 1217.4970 1270.7140 1304.1279 1323.3369 1342.6608 1372.1969 1383.1035 1400.9596 1404.9461 1415.9853 1423.0881 1489.1997 1500.3171 1504.8828 1513.7709 1753.1745 2971.7477 3027.2180 3054.9601 3062.0856 3068.7372 3086.1831 3102.1370 3121.4512 3131.1330 3141.0826 Zero-point correction (Hartree): 0.160337 2-ONO2-1-pentoxyl.tmpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96873046 Electronic state : 2-A Cartesian coordinates (Angs): C 0.885915 -1.389095 -0.595953 C 0.342077 -0.805891 0.714543 O 2.101965 -1.973552 -0.396775 H 0.180577 -2.103825 -1.042308 H 1.052758 -0.628202 -1.369639 C 1.020942 0.450669 1.242404 O -1.107033 -0.731314 0.791997 H 0.510107 -1.590258 1.453602 N -1.781784 -0.061253 -0.200952 O -2.934511 0.101839 0.042852 O -1.171299 0.258181 -1.185458 C 0.794101 1.796639 0.550911 H 0.721107 0.546560 2.287218 H 2.090935 0.222693 1.249077 C 1.455627 1.966337 -0.813706 H -0.273068 2.014728 0.481316 H 1.201457 2.551914 1.225236 H 1.469495 3.017184 -1.100038 H 2.488895 1.614979 -0.791098 H 0.925274 1.429812 -1.596830 Rotational constants (GHz): 1.5997700 1.0930500 0.8569000 Vibrational harmonic frequencies (cm-1): 47.1570 68.2091 123.6084 137.9836 154.8201 199.7759 242.5802 264.8042 282.7245 365.4867 382.6291 411.7003 541.8463 662.7426 688.0697 755.1093 804.5015 811.4291 818.9471 881.8135 929.8082 949.0077 1039.7822 1063.8538 1077.7777 1091.7674 1116.0665 1183.4772 1187.0097 1273.3526 1316.6509 1334.4376 1365.2799 1376.0411 1384.3441 1397.0739 1410.6805 1423.2849 1430.9911 1475.8532 1495.0567 1500.1702 1524.8510 1752.4370 3000.8465 3029.0897 3055.5877 3063.7064 3067.3602 3093.9953 3099.0411 3104.1347 3130.5001 3155.3976 Zero-point correction (Hartree): 0.160713 2-ONO2-1-pentoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97143385 Electronic state : 2-A Cartesian coordinates (Angs): C -0.145403 -1.815648 -0.459953 C -0.027412 -0.835372 0.713318 O 0.645909 -2.908951 -0.257920 H -1.185652 -2.116966 -0.641393 H 0.196358 -1.378171 -1.409696 C 1.268323 -0.042551 0.760163 O -1.201223 -0.009570 0.940983 H -0.073664 -1.454663 1.609340 N -1.702834 0.722847 -0.110943 O -2.537492 1.503441 0.219571 O -1.283977 0.494529 -1.213154 C 1.489420 1.025160 -0.306655 H 1.347631 0.417744 1.747323 H 2.068067 -0.787084 0.701530 C 2.877745 1.639427 -0.175933 H 1.364203 0.601984 -1.304254 H 0.737975 1.810500 -0.209442 H 3.038237 2.415934 -0.921972 H 3.013317 2.087211 0.809365 H 3.651580 0.881889 -0.305670 Rotational constants (GHz): 1.3891500 1.1006200 0.7372700 Vibrational harmonic frequencies (cm-1): 45.9964 76.0048 118.2105 126.8451 158.6573 189.8768 220.5013 254.9494 283.1021 330.6264 390.9504 405.1154 559.6466 667.8177 726.9412 752.4221 802.6724 817.3032 837.2179 888.8915 938.6348 958.8836 1049.6029 1061.8965 1079.7367 1098.2304 1107.9067 1177.0898 1200.2481 1284.3157 1317.2041 1336.4662 1347.6747 1370.1639 1380.6047 1389.0931 1416.0202 1419.8919 1427.8028 1476.6429 1491.1202 1504.9467 1510.3201 1753.4608 2988.6493 3022.2127 3052.1429 3059.7434 3070.9863 3088.3361 3105.4129 3109.0866 3131.1067 3140.1330 Zero-point correction (Hartree): 0.160655 2-ONO2-1-pentoxyl.tmtm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97438937 Electronic state : 2-A Cartesian coordinates (Angs): C 2.063998 0.469997 0.038459 C 0.819790 -0.268151 -0.463472 O 3.192673 -0.281247 -0.098628 H 2.182252 1.443088 -0.459836 H 1.987924 0.701031 1.113024 C 0.342313 -1.357761 0.479380 O -0.214016 0.647138 -0.911249 H 1.084633 -0.719152 -1.421169 N -0.820522 1.421216 0.050745 O -1.783716 1.995656 -0.346207 O -0.328055 1.446607 1.146776 C -0.822344 -2.204896 -0.031575 H 1.219726 -1.992089 0.627436 H 0.097848 -0.928596 1.452103 C -2.182984 -1.514034 0.031890 H -0.615983 -2.529847 -1.054457 H -0.860965 -3.111166 0.574192 H -2.984295 -2.224804 -0.165241 H -2.354662 -1.091001 1.023805 H -2.272557 -0.712139 -0.698702 Rotational constants (GHz): 1.5626400 1.1557500 0.7668800 Vibrational harmonic frequencies (cm-1): 50.9262 75.1045 94.8192 96.9687 155.4377 197.1375 229.2036 278.4908 290.5904 359.8686 406.8875 444.7288 511.8216 653.8335 694.7495 750.2728 777.9172 820.8471 863.2355 912.5682 940.7753 951.5591 1050.6107 1080.4548 1083.5896 1098.7804 1113.1205 1140.0434 1214.0373 1274.3811 1302.3144 1327.0958 1347.4435 1375.1811 1380.2637 1386.1475 1408.8516 1422.4320 1426.4646 1486.4909 1493.2150 1506.5253 1525.8369 1752.7684 2973.7159 3009.9293 3056.1461 3062.4687 3067.1613 3095.5080 3097.0277 3117.4182 3129.3423 3149.6219 Zero-point correction (Hartree): 0.160638 2-ONO2-1-pentoxyl.tmtp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97530905 Electronic state : 2-A Cartesian coordinates (Angs): C -0.267974 2.012826 -0.131785 C 0.331454 0.621265 -0.342703 O 0.677096 2.991747 -0.214583 H -1.085839 2.209758 -0.840538 H -0.720573 2.112521 0.867389 C 1.118852 0.104673 0.849706 O -0.636036 -0.329635 -0.858537 H 0.989645 0.692968 -1.208826 N -1.664439 -0.688529 -0.017072 O -2.318143 -1.592592 -0.429794 O -1.800053 -0.065825 1.002032 C 1.617822 -1.329327 0.687352 H 1.968024 0.784732 0.956133 H 0.520706 0.196129 1.755604 C 2.463688 -1.543393 -0.562589 H 2.198883 -1.585829 1.573671 H 0.766510 -2.013685 0.673353 H 2.899611 -2.540951 -0.570713 H 1.868011 -1.441293 -1.469813 H 3.280133 -0.820470 -0.609575 Rotational constants (GHz): 1.3473500 1.2010300 0.7568900 Vibrational harmonic frequencies (cm-1): 41.2847 64.7530 84.2599 104.6950 140.7537 194.0532 231.0431 258.4186 293.1352 383.8873 395.0494 449.5415 517.8529 571.1416 663.1379 751.7979 772.7971 822.9356 867.6662 893.9417 937.5132 950.5197 1034.0565 1067.3027 1089.7066 1094.4233 1112.8620 1161.3909 1199.0726 1271.0397 1304.4361 1329.8884 1343.5781 1373.7819 1379.8562 1388.5569 1407.3792 1422.6276 1426.2197 1492.3257 1496.1110 1506.4221 1517.6651 1753.3330 2974.7398 3004.0240 3058.6415 3063.5040 3068.6729 3100.7949 3105.8934 3126.8848 3129.4287 3140.0486 Zero-point correction (Hartree): 0.160235 2-ONO2-1-pentoxyl.tmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97540707 Electronic state : 2-A Cartesian coordinates (Angs): C 1.087294 1.758811 -0.145606 C 0.157541 0.737919 0.514655 O 0.638398 3.034948 0.022303 H 2.119805 1.660416 0.219615 H 1.148542 1.604497 -1.234495 C -1.123586 0.481038 -0.255367 O 0.849712 -0.474722 0.911273 H -0.091836 1.131091 1.501476 N 1.355762 -1.261697 -0.098478 O 1.751259 -2.317573 0.280273 O 1.360830 -0.812867 -1.213655 C -2.071289 -0.488005 0.441230 H -1.604890 1.456667 -0.365740 H -0.891946 0.128354 -1.261403 C -3.378882 -0.646455 -0.322946 H -1.586827 -1.460494 0.548552 H -2.272113 -0.131422 1.454498 H -4.048154 -1.345091 0.176458 H -3.895575 0.309844 -0.412021 H -3.195411 -1.020124 -1.330951 Rotational constants (GHz): 1.2910100 1.1060500 0.6863900 Vibrational harmonic frequencies (cm-1): 46.7335 60.7845 79.6870 90.6534 150.1416 174.6119 222.6859 258.1800 277.4216 336.5589 400.5718 451.0491 504.8936 654.8361 703.4769 737.0166 777.1723 822.4069 875.8134 914.4974 938.0805 957.6269 1055.6306 1075.6652 1090.2113 1099.6849 1107.4555 1160.3422 1215.5039 1274.1441 1297.2112 1330.5668 1339.1856 1371.7290 1374.5886 1387.2661 1417.3736 1418.0854 1424.0528 1487.0788 1496.8736 1506.5356 1513.2853 1752.8998 2975.3864 3010.4504 3054.2620 3061.2090 3065.6078 3087.0129 3096.2229 3116.5110 3130.0347 3139.4366 Zero-point correction (Hartree): 0.160306 2-ONO2-1-pentoxyl.tpmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97757105 Electronic state : 2-A Cartesian coordinates (Angs): C -0.237995 1.321178 -0.666117 C -0.095632 -0.083928 -0.079650 O -1.293634 2.011110 -0.149088 H 0.644198 1.921890 -0.383053 H -0.258954 1.292225 -1.764661 C -1.120734 -1.057066 -0.638195 O 1.174295 -0.645386 -0.479230 H -0.137902 -0.028881 1.006156 N 2.280075 -0.193701 0.218609 O 3.298065 -0.683636 -0.152975 O 2.102606 0.610540 1.091748 C -2.566915 -0.649352 -0.363213 H -0.953679 -1.143460 -1.714275 H -0.925716 -2.039184 -0.203062 C -2.909027 -0.573086 1.120170 H -2.783693 0.310064 -0.840047 H -3.211420 -1.381635 -0.851187 H -3.976301 -0.411547 1.262977 H -2.639849 -1.500423 1.628996 H -2.386047 0.249359 1.606289 Rotational constants (GHz): 2.4015900 0.7463800 0.6698800 Vibrational harmonic frequencies (cm-1): 64.3414 74.8222 109.6089 114.9885 144.3573 173.8134 251.4351 256.2649 308.5864 345.6379 416.7674 430.6331 463.2507 692.6334 739.8964 761.6480 804.6370 822.1745 875.5864 901.0482 953.7821 978.9998 1039.9480 1048.4124 1094.6992 1102.0779 1115.5364 1173.0309 1195.9130 1256.5728 1292.5760 1318.7815 1340.5534 1373.1165 1379.9254 1382.5873 1402.4498 1420.2822 1422.6322 1492.8161 1495.1036 1505.5394 1516.9842 1757.8667 2953.1023 3013.6498 3053.1505 3061.0085 3062.8453 3095.1782 3105.7313 3130.5698 3135.4939 3146.2553 Zero-point correction (Hartree): 0.160769 2-ONO2-1-pentoxyl.tpmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97458363 Electronic state : 2-A Cartesian coordinates (Angs): C 0.335984 -1.164561 -0.529107 C 0.013593 0.122208 0.229616 O 1.269118 -1.940772 0.093073 H -0.565662 -1.800775 -0.561240 H 0.604744 -0.957936 -1.574306 C 1.064552 1.213194 0.102909 O -1.176161 0.719492 -0.336795 H -0.167583 -0.120995 1.275518 N -2.376841 0.138099 0.026592 O -3.319498 0.660577 -0.476575 O -2.343452 -0.793089 0.783403 C 2.448905 0.812069 0.631573 H 1.135866 1.511291 -0.946380 H 0.687951 2.077309 0.650306 C 3.369825 0.209545 -0.426065 H 2.926391 1.704653 1.035668 H 2.338330 0.118339 1.467056 H 4.346082 -0.019118 -0.000741 H 2.976383 -0.716452 -0.843668 H 3.518167 0.912595 -1.246765 Rotational constants (GHz): 2.7904600 0.7146900 0.6217100 Vibrational harmonic frequencies (cm-1): 65.2439 77.0597 91.2802 132.6763 142.1780 166.7785 225.1964 261.3612 316.6647 340.4033 419.1073 424.1010 438.8169 690.8148 736.1915 758.4499 792.8497 821.6870 862.5562 917.3112 956.5854 979.8351 1041.4886 1068.0696 1088.1680 1104.2027 1117.8014 1176.9839 1202.9476 1266.5741 1302.7336 1324.8113 1341.5680 1376.4350 1376.9299 1385.6208 1408.6495 1418.1000 1425.3907 1491.9802 1499.1904 1506.9273 1508.8759 1757.7417 2957.1135 3017.2124 3060.1905 3064.9102 3070.3635 3103.0327 3110.9641 3126.9141 3133.9326 3143.0040 Zero-point correction (Hartree): 0.160829 2-ONO2-1-pentoxyl.tpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97749480 Electronic state : 2-A Cartesian coordinates (Angs): C 0.026921 1.394036 0.610095 C -0.004338 0.057189 -0.132179 O 0.864742 2.301866 0.033560 H -0.969112 1.865744 0.547757 H 0.241024 1.249386 1.678273 C 1.225994 -0.791181 0.132705 O -1.102181 -0.743625 0.359737 H -0.137571 0.242220 -1.196942 N -2.357072 -0.399898 -0.108759 O -3.223535 -1.085029 0.332260 O -2.436048 0.514928 -0.881768 C 2.523513 -0.111172 -0.290973 H 1.262417 -1.031207 1.198902 H 1.111303 -1.736124 -0.401830 C 3.721932 -1.030639 -0.092863 H 2.452258 0.193272 -1.337082 H 2.669549 0.806933 0.283028 H 4.648375 -0.539110 -0.384841 H 3.814191 -1.328534 0.952243 H 3.619119 -1.937817 -0.689217 Rotational constants (GHz): 2.4069500 0.6941700 0.5782800 Vibrational harmonic frequencies (cm-1): 70.3909 73.9866 88.1995 106.1296 130.6444 145.8678 248.0108 273.2123 274.3923 322.9280 381.9224 418.6464 487.4527 693.8519 743.3171 749.3723 814.8279 821.9376 876.0023 919.2655 956.8183 982.3609 1041.9873 1062.5312 1093.3806 1109.7065 1119.2770 1170.6801 1210.9068 1258.8607 1301.6439 1313.5201 1339.6655 1355.8763 1376.7496 1394.7691 1403.9364 1416.2414 1422.8314 1486.1814 1498.3813 1505.4216 1512.9914 1757.8342 2955.8901 3014.9102 3051.5569 3058.5304 3062.3616 3085.0166 3104.7602 3125.7126 3129.8170 3140.8647 Zero-point correction (Hartree): 0.160525 2-ONO2-1-pentoxyl.tppm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97517981 Electronic state : 2-A Cartesian coordinates (Angs): C -0.372603 1.278840 -0.452531 C 0.001426 0.232667 0.596267 O -1.365770 2.114450 -0.033875 H 0.489627 1.934751 -0.657376 H -0.622558 0.804942 -1.411996 C -1.168782 -0.626760 1.048384 O 0.949652 -0.698462 0.020967 H 0.464700 0.717546 1.453412 N 2.245186 -0.239284 -0.104204 O 2.981530 -1.040217 -0.585112 O 2.485436 0.874772 0.274542 C -1.951209 -1.317281 -0.077358 H -0.768334 -1.363999 1.744292 H -1.834395 0.022744 1.620475 C -3.152309 -0.515159 -0.571107 H -1.278837 -1.548394 -0.906117 H -2.306352 -2.279734 0.290686 H -3.678578 -1.048716 -1.361728 H -3.856165 -0.345577 0.244488 H -2.871339 0.463246 -0.960807 Rotational constants (GHz): 2.3087000 0.8008400 0.6645800 Vibrational harmonic frequencies (cm-1): 68.7865 75.8105 93.2172 108.0192 135.9177 207.5699 233.2268 243.1848 279.5302 347.1021 406.5365 420.7515 548.2017 651.6432 737.0575 748.6141 808.6282 822.6904 846.3751 892.0505 957.0859 964.4793 1029.0723 1063.7822 1080.5956 1099.2830 1126.2818 1173.8718 1183.8604 1271.8449 1300.7810 1319.3804 1352.8773 1374.5556 1389.7021 1390.8844 1408.2397 1421.8806 1428.0755 1477.1386 1498.9275 1506.6952 1512.6748 1755.2959 2971.1906 3018.1386 3064.6850 3070.1685 3072.8702 3102.4468 3118.1303 3125.8444 3132.4700 3139.0854 Zero-point correction (Hartree): 0.160787 2-ONO2-1-pentoxyl.tppp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97599887 Electronic state : 2-A Cartesian coordinates (Angs): C -0.397010 1.384199 -0.666138 C -0.124173 0.503152 0.553105 O -1.338498 2.339559 -0.427592 H 0.515425 1.934023 -0.951109 H -0.661996 0.777094 -1.543510 C -1.389861 -0.112125 1.136500 O 0.730810 -0.600613 0.169333 H 0.389813 1.080733 1.319038 N 2.068339 -0.293590 0.010361 O 2.731565 -1.234536 -0.289268 O 2.408641 0.844596 0.185538 C -2.384056 -0.705852 0.139612 H -1.086040 -0.868337 1.862933 H -1.881710 0.687051 1.692450 C -1.850395 -1.877401 -0.677315 H -3.254661 -1.034051 0.709281 H -2.747897 0.081379 -0.525369 H -2.645885 -2.324826 -1.271564 H -1.055382 -1.573238 -1.357060 H -1.437220 -2.648593 -0.026289 Rotational constants (GHz): 1.8190800 0.9556200 0.7175900 Vibrational harmonic frequencies (cm-1): 66.3140 77.4020 86.6856 112.3998 122.9506 226.9193 234.3457 255.1191 314.3516 342.7202 391.4192 420.6573 554.7594 646.4939 729.8479 742.2067 809.1051 822.4528 838.8238 883.5629 949.0632 957.7626 1031.5212 1053.5466 1084.4358 1090.9133 1135.4337 1161.4198 1193.9450 1274.3949 1305.0560 1320.1522 1353.4091 1382.4629 1388.9579 1389.8058 1409.7815 1422.3321 1427.5456 1472.0955 1497.5727 1504.1947 1512.7386 1755.4116 2968.4396 3010.9860 3060.6305 3067.6994 3070.7142 3095.8776 3116.6948 3124.3819 3134.9432 3142.2729 Zero-point correction (Hartree): 0.160714 2-ONO2-1-pentoxyl.tppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97739243 Electronic state : 2-A Cartesian coordinates (Angs): C 0.031722 1.541761 -0.505228 C 0.046688 0.396660 0.509285 O -0.842338 2.533006 -0.177683 H 1.021851 2.025204 -0.551178 H -0.158042 1.165197 -1.520470 C -1.337848 -0.160817 0.792717 O 0.802284 -0.712655 -0.032968 H 0.520566 0.720787 1.433785 N 2.174843 -0.569604 -0.016098 O 2.749635 -1.509749 -0.464040 O 2.627642 0.447569 0.434180 C -2.127234 -0.589185 -0.440753 H -1.227333 -1.005396 1.475713 H -1.886552 0.615931 1.328892 C -3.444543 -1.247634 -0.052314 H -2.330813 0.282402 -1.066629 H -1.529236 -1.278944 -1.039125 H -4.018684 -1.535827 -0.931324 H -3.268881 -2.144050 0.543329 H -4.057256 -0.568149 0.541538 Rotational constants (GHz): 1.9478700 0.8023300 0.6174700 Vibrational harmonic frequencies (cm-1): 54.0415 70.5803 80.4823 87.1331 110.2812 205.7513 241.4372 247.4046 267.3968 312.8213 393.4032 414.6409 554.2438 648.5972 683.3691 752.8445 771.9060 821.8829 863.2713 878.6805 950.8067 961.2958 1032.1528 1060.9352 1079.0788 1089.6569 1129.7829 1178.7706 1190.0578 1280.2075 1314.1510 1327.0590 1341.1499 1354.6909 1384.1501 1394.7736 1416.0654 1417.2792 1423.5733 1476.7009 1497.7003 1504.7811 1512.7298 1755.2547 2966.6619 3009.7724 3058.1577 3061.5100 3070.2497 3092.5625 3114.3590 3125.2957 3130.3922 3140.2349 Zero-point correction (Hartree): 0.160160 2-ONO2-1-pentoxyl.tptm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97660921 Electronic state : 2-A Cartesian coordinates (Angs): C -0.036238 1.987120 0.311937 C 0.329906 0.552250 -0.057381 O 0.776498 2.916725 -0.263017 H -1.064997 2.224853 -0.003391 H -0.030614 2.118097 1.405817 C 1.704068 0.159281 0.455320 O -0.603732 -0.343051 0.593480 H 0.259661 0.418627 -1.136404 N -1.824930 -0.500477 -0.031929 O -2.541988 -1.265879 0.529996 O -2.026402 0.123689 -1.037567 C 2.335408 -1.026941 -0.269288 H 2.344199 1.036071 0.338648 H 1.624105 -0.039879 1.527442 C 1.512189 -2.309783 -0.225354 H 2.516639 -0.744504 -1.309034 H 3.315671 -1.209891 0.173158 H 2.069809 -3.137506 -0.661047 H 1.250917 -2.575308 0.799287 H 0.582121 -2.210644 -0.785507 Rotational constants (GHz): 1.3729000 1.1503700 0.7000700 Vibrational harmonic frequencies (cm-1): 48.3085 62.7395 76.8860 105.0843 128.1852 211.1930 228.7880 270.9799 302.7537 330.6227 404.7454 421.7940 490.3121 554.8381 658.8285 734.5063 784.2807 820.8933 862.0007 893.4585 955.2534 958.8533 1023.5446 1070.9074 1082.6083 1097.4676 1124.1685 1155.5462 1211.2172 1273.7850 1302.1150 1322.5690 1337.1118 1365.8807 1384.6575 1402.2117 1412.2831 1424.3116 1426.4473 1473.6988 1492.8228 1505.1912 1511.0238 1754.8160 2966.8137 2993.7891 3056.3172 3059.0328 3064.1427 3095.3209 3104.2982 3119.0652 3132.3882 3138.3118 Zero-point correction (Hartree): 0.159903 2-ONO2-1-pentoxyl.tptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97799605 Electronic state : 2-A Cartesian coordinates (Angs): C 0.192589 1.944824 -0.211982 C -0.259339 0.501375 -0.006501 O -0.638714 2.849949 0.374763 H 1.182862 2.108875 0.245813 H 0.319061 2.168864 -1.282119 C -1.595346 0.230729 -0.670505 O 0.675701 -0.394436 -0.648983 H -0.293469 0.278658 1.057787 N 1.848653 -0.636770 0.039838 O 2.578489 -1.384751 -0.528299 O 2.000967 -0.090319 1.097845 C -2.103471 -1.199369 -0.504499 H -2.301500 0.936644 -0.225954 H -1.514539 0.481140 -1.731052 C -2.227756 -1.636614 0.950728 H -3.077669 -1.267366 -0.989969 H -1.442291 -1.881941 -1.039499 H -2.719303 -2.605279 1.023753 H -1.252224 -1.732893 1.428630 H -2.813106 -0.918526 1.527684 Rotational constants (GHz): 1.4164600 1.0488300 0.7148900 Vibrational harmonic frequencies (cm-1): 37.6611 70.0680 82.2548 98.9412 121.7878 198.9821 231.7765 239.6599 288.1728 368.5947 418.2784 430.2773 509.0771 625.6989 661.8707 748.1679 762.4849 821.4362 874.5122 890.3107 957.3523 963.2420 1026.0805 1074.2775 1084.6834 1091.2272 1123.0037 1170.1022 1196.5847 1277.1908 1301.0800 1320.7147 1339.1252 1371.1789 1382.4732 1391.4364 1414.3734 1420.3152 1424.8083 1480.3287 1496.0810 1505.2259 1515.0641 1756.4822 2960.6870 2997.7650 3056.5757 3058.8590 3074.9074 3097.5681 3106.8579 3128.3570 3137.4165 3140.9339 Zero-point correction (Hartree): 0.160206 2-ONO2-1-pentoxyl.tptt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.20472483 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.11015955 T1 diagnostic: 0.020444 E(MP2/Aug-CC-pVTZ) (Hartree): -551.06440076 E(MP3/Aug-CC-pVTZ) (Hartree): -551.09273164 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.07063987 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.09721033 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.06819736 E(UHF/Aug-CC-pVTZ) (Hartree): -549.06089323 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97847542 Electronic state : 2-A Cartesian coordinates (Angs): C -0.536792 1.817529 0.406262 C 0.020986 0.503911 -0.135314 O 0.072212 2.913613 -0.125206 H -1.606953 1.917688 0.159819 H -0.483068 1.841188 1.505538 C 1.476161 0.309174 0.239130 O -0.680268 -0.604389 0.474270 H -0.114179 0.459890 -1.215284 N -1.931626 -0.882772 -0.040330 O -2.458299 -1.810004 0.486865 O -2.339406 -0.188168 -0.930509 C 2.117163 -0.915548 -0.400379 H 2.003121 1.214969 -0.071423 H 1.553866 0.252194 1.328824 C 3.580728 -1.059746 -0.005071 H 1.563881 -1.808671 -0.106763 H 2.032663 -0.835267 -1.486814 H 4.032673 -1.934457 -0.469897 H 4.154484 -0.183230 -0.308562 H 3.681495 -1.165221 1.075740 Rotational constants (GHz): 1.5539500 0.8719100 0.6061800 Vibrational harmonic frequencies (cm-1): 68.3236 76.3113 78.6104 93.7112 106.0462 184.4480 241.4809 249.6814 256.4944 308.6745 419.3396 441.6259 493.3884 645.3509 670.6727 740.2511 762.3149 822.1396 869.1856 916.9013 958.1112 981.3129 1029.3885 1074.4747 1087.2074 1099.7828 1120.2804 1169.2524 1215.9062 1278.1907 1296.4763 1322.1268 1336.4547 1361.6562 1374.2976 1400.6722 1417.3039 1420.6130 1423.1511 1478.4999 1497.7906 1505.9097 1512.8617 1756.7198 2964.1837 2997.9341 3048.3745 3059.3959 3063.0299 3087.3249 3105.5622 3121.7513 3130.2734 3138.8522 Zero-point correction (Hartree): 0.160110 2-ONO2-1-pentoxyl.ttmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97665319 Electronic state : 2-A Cartesian coordinates (Angs): C 0.772254 1.767580 0.008710 C 0.088553 0.402799 -0.055693 O 1.998561 1.780052 -0.588781 H 0.170647 2.499351 -0.558185 H 0.819819 2.150897 1.037192 C 0.654930 -0.585166 0.949807 O -1.290399 0.703162 0.261329 H 0.142749 0.028227 -1.075725 N -2.213394 -0.248803 -0.129904 O -3.320660 0.003042 0.226117 O -1.818321 -1.182698 -0.768966 C 2.136096 -0.894412 0.735991 H 0.497343 -0.166890 1.947149 H 0.081154 -1.511318 0.887579 C 2.433232 -1.532158 -0.616668 H 2.730268 0.016163 0.851473 H 2.452108 -1.565426 1.535668 H 3.467143 -1.869876 -0.666957 H 1.787916 -2.395209 -0.788659 H 2.280764 -0.824619 -1.430671 Rotational constants (GHz): 2.0995200 0.8239200 0.6746000 Vibrational harmonic frequencies (cm-1): 62.5865 71.1903 85.4345 125.5377 131.4905 175.9362 233.7295 251.0450 323.8334 350.6669 406.5333 447.2361 458.2094 694.1541 743.0479 756.3078 791.5858 819.6455 875.2991 899.2291 953.6929 976.1865 1034.5588 1059.3979 1090.2331 1098.1419 1118.2802 1166.1301 1197.1558 1260.7371 1290.6335 1322.3853 1347.9880 1377.0235 1379.8290 1386.6496 1405.8578 1420.4397 1423.7071 1491.9858 1495.3380 1505.8118 1517.2692 1758.9786 2954.3989 3016.7753 3050.8492 3059.0392 3063.4571 3094.1665 3110.0754 3131.5308 3137.2611 3145.0640 Zero-point correction (Hartree): 0.160710 2-ONO2-1-pentoxyl.ttmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97388448 Electronic state : 2-A Cartesian coordinates (Angs): C 0.802164 1.568777 0.166517 C -0.000494 0.317598 -0.185333 O 1.885037 1.764854 -0.641028 H 0.165612 2.457675 0.016058 H 1.088817 1.589266 1.226723 C 0.608321 -0.988662 0.296407 O -1.266974 0.548039 0.476257 H -0.159377 0.302759 -1.262789 N -2.342793 -0.165218 -0.019685 O -3.336171 -0.010412 0.617052 O -2.171156 -0.826522 -1.004316 C 1.981799 -1.301559 -0.314437 H 0.680952 -0.950851 1.386975 H -0.093579 -1.784005 0.047630 C 3.161061 -0.770735 0.495812 H 2.078674 -2.384001 -0.395960 H 2.026517 -0.913293 -1.333903 H 4.105338 -1.056191 0.034082 H 3.158838 0.315934 0.574992 H 3.144777 -1.180945 1.506466 Rotational constants (GHz): 2.4602400 0.7369400 0.6354100 Vibrational harmonic frequencies (cm-1): 61.6805 77.7184 80.8365 119.0340 143.8536 176.8713 217.5322 233.7911 317.9707 358.8095 405.8418 433.5924 447.4876 687.9357 723.7127 751.7212 766.8415 819.2360 858.7377 918.6024 952.9425 969.6276 1040.2927 1064.2693 1087.4652 1101.1134 1118.8392 1174.9529 1196.5471 1263.8114 1297.9680 1332.0129 1349.8046 1379.3401 1381.3982 1386.5531 1410.1558 1420.0472 1425.5309 1491.2186 1496.1063 1506.2898 1509.0164 1759.4895 2958.6182 3018.6997 3056.5467 3063.3410 3071.0959 3103.5892 3116.6069 3125.8819 3133.1483 3139.4770 Zero-point correction (Hartree): 0.160619 2-ONO2-1-pentoxyl.ttmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97670556 Electronic state : 2-A Cartesian coordinates (Angs): C 0.495651 1.893192 0.288270 C -0.045706 0.529763 -0.140557 O 1.553542 2.308696 -0.466327 H -0.285763 2.656165 0.127874 H 0.727018 1.919388 1.361753 C 0.810910 -0.624569 0.345214 O -1.355992 0.482609 0.469875 H -0.154440 0.521952 -1.224096 N -2.236851 -0.432494 -0.076139 O -3.268884 -0.493528 0.513193 O -1.886109 -1.034003 -1.051657 C 2.232798 -0.583355 -0.205484 H 0.832485 -0.596701 1.438668 H 0.336388 -1.562674 0.052936 C 3.039324 -1.796611 0.239462 H 2.198772 -0.535342 -1.295838 H 2.735191 0.329913 0.123264 H 4.056143 -1.758565 -0.147700 H 3.095488 -1.847761 1.327476 H 2.578354 -2.719633 -0.113462 Rotational constants (GHz): 1.8355500 0.7951800 0.6109200 Vibrational harmonic frequencies (cm-1): 67.5174 73.4534 83.3602 101.3026 126.8804 159.9358 207.1622 248.9763 298.4923 360.0669 371.6265 437.0055 472.0867 690.0512 740.7444 749.8740 793.8337 819.6127 874.3691 920.4514 955.0429 984.9519 1042.3092 1065.8153 1081.3373 1096.2916 1124.2129 1167.0407 1209.6374 1260.8203 1300.6125 1318.0461 1343.4826 1363.5874 1379.8080 1398.2824 1405.0843 1415.8341 1423.6543 1485.4756 1496.6644 1505.0761 1511.5331 1759.6764 2955.3106 3018.2916 3048.5060 3054.6559 3062.1057 3085.6765 3109.7242 3126.5076 3130.0100 3141.5095 Zero-point correction (Hartree): 0.160436 2-ONO2-1-pentoxyl.ttpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97488881 Electronic state : 2-A Cartesian coordinates (Angs): C 1.553364 -1.189598 -0.619132 C 0.409468 -0.729165 0.288371 O 2.658969 -1.574250 0.073818 H 1.227617 -2.003915 -1.282262 H 1.871895 -0.382609 -1.298194 C 0.752428 0.483652 1.152079 O -0.660254 -0.477968 -0.649401 H 0.120150 -1.570442 0.916898 N -1.914395 -0.341100 -0.090263 O -2.754118 -0.058410 -0.885669 O -2.019023 -0.518397 1.090608 C 0.450950 1.846231 0.528422 H 0.217117 0.404469 2.096257 H 1.817407 0.406373 1.385712 C 1.188285 2.144207 -0.772676 H -0.624611 1.947861 0.367288 H 0.711838 2.602407 1.269876 H 1.041679 3.182212 -1.067800 H 2.261915 1.979117 -0.662745 H 0.824193 1.522462 -1.590424 Rotational constants (GHz): 1.7309900 0.9756000 0.7946000 Vibrational harmonic frequencies (cm-1): 63.0963 71.4837 79.6386 135.5287 175.8924 190.3777 245.3021 278.9496 319.6186 361.1307 371.5532 444.2340 540.4686 650.3592 706.9385 748.8444 789.3016 816.0772 826.9327 893.0011 937.8973 953.5846 1023.3111 1067.3770 1079.8432 1098.0125 1139.0295 1164.7750 1195.4365 1266.5072 1308.5043 1323.9545 1357.2531 1376.3287 1383.5418 1390.9645 1403.6947 1421.0991 1430.0048 1497.4828 1500.1514 1509.3603 1522.5572 1757.4463 2975.1258 3005.2505 3057.0908 3064.8050 3071.0386 3098.4200 3109.0610 3127.8364 3130.3343 3138.0692 Zero-point correction (Hartree): 0.160825 2-ONO2-1-pentoxyl.ttpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97564958 Electronic state : 2-A Cartesian coordinates (Angs): C 1.362531 -1.267781 -0.734515 C 0.317344 -0.751891 0.252953 O 2.532966 -1.630884 -0.140176 H 0.975028 -2.118623 -1.313864 H 1.595654 -0.503507 -1.493720 C 0.821968 0.376634 1.140745 O -0.762804 -0.340599 -0.617238 H -0.037387 -1.577736 0.866980 N -2.001576 -0.215610 -0.019262 O -2.828325 0.228974 -0.751597 O -2.110715 -0.560557 1.123387 C 1.589058 1.497200 0.439981 H -0.030019 0.787160 1.685325 H 1.469722 -0.089322 1.884843 C 0.783458 2.268503 -0.601158 H 1.926308 2.189271 1.212818 H 2.499181 1.095338 -0.011425 H 1.339095 3.137388 -0.951075 H 0.538055 1.657194 -1.468659 H -0.159733 2.620648 -0.179437 Rotational constants (GHz): 1.7973400 0.9447300 0.7724500 Vibrational harmonic frequencies (cm-1): 50.1958 69.2125 83.6961 119.6858 154.1899 194.6425 246.1968 277.5058 316.1714 344.7610 372.2060 444.1245 486.3874 631.6634 649.9400 745.2602 791.1830 814.2156 830.6165 884.0230 937.0874 954.3642 1019.6780 1065.8713 1072.0645 1093.7781 1128.7766 1158.9932 1204.2076 1271.2738 1302.9062 1329.8305 1363.9285 1369.5754 1385.7712 1400.1499 1415.5673 1425.2789 1432.5638 1477.7814 1499.2624 1505.7629 1513.4117 1757.5500 2970.8221 3001.0689 3060.3473 3065.0154 3075.8580 3096.0047 3117.6516 3123.2482 3129.1714 3142.2122 Zero-point correction (Hartree): 0.160321 2-ONO2-1-pentoxyl.ttpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97689751 Electronic state : 2-A Cartesian coordinates (Angs): C 0.725592 -1.886930 -0.412375 C 0.019054 -0.765367 0.349659 O 1.857244 -2.331365 0.199338 H 0.046446 -2.730512 -0.600098 H 1.019472 -1.541333 -1.417695 C 0.924992 0.401472 0.700156 O -1.026821 -0.374706 -0.570484 H -0.444965 -1.171829 1.246220 N -2.105626 0.284717 -0.010391 O -2.897792 0.650207 -0.820059 O -2.131775 0.406562 1.181425 C 1.673275 1.004044 -0.485240 H 0.322103 1.167250 1.191523 H 1.639059 0.041447 1.443445 C 2.418592 2.271203 -0.086227 H 2.386729 0.277137 -0.878878 H 0.969183 1.226082 -1.290254 H 2.969454 2.689816 -0.926950 H 1.725119 3.031626 0.274226 H 3.130903 2.065180 0.713599 Rotational constants (GHz): 1.5740700 0.9068800 0.6710200 Vibrational harmonic frequencies (cm-1): 49.7994 66.1478 74.3393 82.5100 142.9394 203.3834 215.0488 251.0963 282.1137 338.4287 368.4863 450.4194 546.8299 646.6748 682.7221 747.9699 755.2910 820.1028 860.4055 880.1109 949.7331 962.0166 1016.8034 1066.1806 1079.6377 1094.6650 1138.8562 1166.3301 1201.9225 1274.3190 1318.4837 1329.8901 1339.3029 1366.4705 1377.4568 1399.4748 1416.5514 1419.6472 1429.0633 1482.3640 1498.2764 1504.9583 1513.1414 1759.2603 2963.7533 3008.3166 3056.0961 3061.7388 3073.8567 3088.9767 3115.2511 3124.7366 3130.1587 3139.5971 Zero-point correction (Hartree): 0.160228 2-ONO2-1-pentoxyl.tttp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97641079 Electronic state : 2-A Cartesian coordinates (Angs): C -1.682404 -1.522572 -0.038229 C -0.646971 -0.399667 -0.059533 O -2.892352 -1.155881 -0.543547 H -1.319959 -2.407465 -0.582451 H -1.846912 -1.877297 0.993495 C -1.053169 0.770165 0.814967 O 0.548334 -1.020858 0.470092 H -0.465263 -0.099178 -1.088310 N 1.753151 -0.679334 -0.117251 O 2.686584 -1.180407 0.424687 O 1.735742 0.045360 -1.071244 C -0.122283 1.978076 0.746032 H -2.060806 1.061666 0.507547 H -1.122638 0.403259 1.842315 C -0.168018 2.700515 -0.595011 H -0.408117 2.670179 1.539160 H 0.901299 1.670142 0.972467 H 0.473218 3.580564 -0.584168 H 0.171578 2.060402 -1.408106 H -1.183844 3.028252 -0.820455 Rotational constants (GHz): 1.4617100 1.0692000 0.7260700 Vibrational harmonic frequencies (cm-1): 53.2733 67.8152 86.5425 102.8753 141.1856 190.8919 207.3997 253.1383 282.9851 376.8402 406.8161 421.8625 459.6512 528.7768 650.6771 741.9407 765.8005 814.6123 869.7523 887.4192 947.8072 963.3268 1026.9014 1067.8094 1081.3653 1093.2033 1129.4066 1160.7918 1192.8816 1266.6518 1307.3010 1320.0482 1343.9161 1357.8757 1377.8371 1400.0831 1414.7248 1419.8321 1431.7876 1476.3305 1496.2596 1507.0952 1515.7542 1758.5484 2959.2674 2996.0404 3053.7944 3061.5337 3066.7896 3095.7579 3101.8261 3133.7490 3143.8884 3150.3493 Zero-point correction (Hartree): 0.159770 2-ONO2-1-pentoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.97666544 Electronic state : 2-A Cartesian coordinates (Angs): C -0.442132 2.241565 -0.250304 C -0.183952 0.791144 0.151916 O -1.522915 2.792463 0.368568 H 0.439742 2.870461 -0.057114 H -0.607054 2.317901 -1.338401 C -1.330160 -0.125044 -0.223485 O 1.008975 0.435637 -0.584653 H 0.030879 0.743772 1.217212 N 1.919029 -0.389126 0.055542 O 2.826776 -0.702506 -0.647542 O 1.714498 -0.681653 1.198443 C -1.137323 -1.580402 0.184419 H -2.228234 0.279344 0.250278 H -1.483246 -0.059747 -1.305303 C -2.345230 -2.430834 -0.186042 H -0.247312 -1.984053 -0.303702 H -0.953103 -1.635525 1.258933 H -2.200501 -3.471112 0.100753 H -3.244155 -2.066048 0.312268 H -2.526110 -2.401226 -1.261270 Rotational constants (GHz): 1.2699500 1.0739000 0.6546000 Vibrational harmonic frequencies (cm-1): 54.4066 71.2669 95.3464 101.9830 111.2247 163.2579 207.0721 251.0003 285.4054 331.8412 385.0988 446.6782 494.4792 519.6591 650.2932 737.5276 760.4281 814.0036 876.0066 908.2137 949.1580 974.4972 1032.5014 1069.5115 1084.9856 1092.9417 1130.5315 1159.3743 1214.1496 1281.2198 1297.2896 1327.4750 1340.3798 1359.4036 1378.4329 1401.4219 1416.1773 1418.3304 1432.3010 1477.7024 1494.4887 1504.9186 1510.4972 1759.2453 2961.1511 2999.2825 3044.7028 3058.5814 3062.5849 3085.5603 3103.8457 3128.8373 3139.7466 3140.2806 Zero-point correction (Hartree): 0.159692 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-1-pentoxyl_ts1.tptt 2.588e+43 0.11 0.11 2.168e+43 20.4 2-ONO2-1-pentoxyl_ts1.tptp 2.845e+43 0.43 0.43 1.372e+43 12.9 2-ONO2-1-pentoxyl_ts1.tppt 1.214e+43 0.00 0.00 1.214e+43 11.4 2-ONO2-1-pentoxyl_ts1.ttmt 1.715e+43 0.56 0.56 6.689e+42 6.29 2-ONO2-1-pentoxyl_ts1.ppmt 8.821e+42 0.17 0.17 6.597e+42 6.2 2-ONO2-1-pentoxyl_ts1.mptt 1.621e+43 0.54 0.54 6.496e+42 6.1 2-ONO2-1-pentoxyl_ts1.pptt 2.066e+43 0.73 0.73 6.046e+42 5.68 2-ONO2-1-pentoxyl_ts1.tptm 2.047e+43 0.78 0.78 5.484e+42 5.15 2-ONO2-1-pentoxyl_ts1.pptp 2.734e+43 0.99 0.99 5.114e+42 4.81 2-ONO2-1-pentoxyl_ts1.mptp 1.970e+43 0.83 0.83 4.886e+42 4.59 2-ONO2-1-pentoxyl_ts1.mpmt 8.068e+42 0.76 0.76 2.253e+42 2.12 2-ONO2-1-pentoxyl_ts1.ptpt 1.548e+43 1.15 1.15 2.201e+42 2.07 2-ONO2-1-pentoxyl_ts1.ppmm 5.697e+42 0.57 0.57 2.167e+42 2.04 2-ONO2-1-pentoxyl_ts1.mptm 1.113e+43 0.98 0.98 2.113e+42 1.99 2-ONO2-1-pentoxyl_ts1.tpmm 6.252e+42 0.73 0.73 1.822e+42 1.71 2-ONO2-1-pentoxyl_ts1.pppt 6.334e+42 0.75 0.75 1.794e+42 1.69 2-ONO2-1-pentoxyl_ts1.pptm 1.728e+43 1.60 1.60 1.153e+42 1.08 2-ONO2-1-pentoxyl_ts1.mppt 1.296e+43 1.44 1.44 1.138e+42 1.07 2-ONO2-1-pentoxyl_ts1.mpmm 5.379e+42 1.08 1.08 8.692e+41 0.817 2-ONO2-1-pentoxyl_ts1.tppp 6.284e+42 1.36 1.36 6.325e+41 0.594 2-ONO2-1-pentoxyl_ts1.pppp 4.456e+42 1.67 1.67 2.671e+41 0.251 2-ONO2-1-pentoxyl_ts1.tppm 5.964e+42 1.99 1.99 2.057e+41 0.193 2-ONO2-1-pentoxyl_ts1.ppmp 8.450e+42 2.34 2.34 1.626e+41 0.153 2-ONO2-1-pentoxyl_ts1.ttpm 6.727e+42 2.21 2.21 1.609e+41 0.151 2-ONO2-1-pentoxyl_ts1.tmtt 3.215e+43 3.31 3.31 1.211e+41 0.114 2-ONO2-1-pentoxyl_ts1.mppm 9.768e+42 2.60 2.60 1.211e+41 0.114 2-ONO2-1-pentoxyl_ts1.mppp 5.586e+42 2.59 2.59 7.024e+40 0.066 2-ONO2-1-pentoxyl_ts1.tmtp 2.314e+43 3.44 3.44 6.993e+40 0.0657 2-ONO2-1-pentoxyl_ts1.tmmt 1.198e+43 3.20 3.20 5.412e+40 0.0509 2-ONO2-1-pentoxyl_ts1.mpmp 6.311e+42 2.82 2.82 5.383e+40 0.0506 2-ONO2-1-pentoxyl_ts1.tmtm 1.425e+43 3.54 3.54 3.602e+40 0.0338 2-ONO2-1-pentoxyl_ts1.mmtt 2.423e+43 3.94 3.94 3.130e+40 0.0294 2-ONO2-1-pentoxyl_ts1.mtpm 5.498e+42 3.38 3.38 1.823e+40 0.0171 2-ONO2-1-pentoxyl_ts1.tmmm 3.779e+42 3.23 3.23 1.609e+40 0.0151 2-ONO2-1-pentoxyl_ts1.mmmt 8.167e+42 3.90 3.90 1.129e+40 0.0106 2-ONO2-1-pentoxyl_ts1.mmtp 1.059e+43 4.12 4.12 1.002e+40 0.00942 2-ONO2-1-pentoxyl_ts1.mmtm 8.842e+42 4.41 4.41 5.199e+39 0.00489 2-ONO2-1-pentoxyl_ts1.pmtt 1.241e+43 4.84 4.84 3.525e+39 0.00331 2-ONO2-1-pentoxyl_ts1.pmmt 1.126e+43 4.78 4.78 3.497e+39 0.00329 2-ONO2-1-pentoxyl_ts1.mmmm 4.740e+42 4.54 4.54 2.210e+39 0.00208 2-ONO2-1-pentoxyl_ts1.mmmp 9.454e+42 4.98 4.98 2.122e+39 0.00199 2-ONO2-1-pentoxyl_ts1.pmtp 9.370e+42 5.06 5.06 1.810e+39 0.0017 2-ONO2-1-pentoxyl_ts1.pmmm 9.979e+42 5.29 5.29 1.326e+39 0.00125 2-ONO2-1-pentoxyl_ts1.pmmp 4.259e+42 5.37 5.37 4.902e+38 0.000461 2-ONO2-1-pentoxyl_ts1.tmpt 5.610e+42 5.78 5.78 3.227e+38 0.000303 2-ONO2-1-pentoxyl_ts1.pmpt 6.682e+42 6.97 6.97 5.179e+37 4.87e-05 2-ONO2-1-pentoxyl_ts1.mmpt 7.130e+42 7.16 7.16 4.010e+37 3.77e-05 2-ONO2-1-pentoxyl_ts1.tmpm 5.549e+42 7.82 7.82 1.023e+37 9.62e-06 2-ONO2-1-pentoxyl_ts1.mmpp 4.043e+42 8.44 8.44 2.597e+36 2.44e-06 Total 1.064e+44 100 2-ONO2-1-pentoxyl_ts1.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94708872 Electronic state : 2-A Cartesian coordinates (Angs): C -0.196964 1.783775 -0.335869 C -0.321293 -0.121114 0.557492 O 0.820303 2.238752 0.184836 H -0.170293 1.355525 -1.349688 H -1.196262 2.072751 0.032425 C -1.100285 -1.005006 -0.364242 O 0.953017 -0.475120 0.944512 H -0.810173 0.218872 1.461788 N 1.952719 -0.547556 -0.054393 O 3.009628 -0.825320 0.399927 O 1.624862 -0.342952 -1.182306 C -2.498393 -0.465454 -0.669734 H -0.550616 -1.173800 -1.286923 H -1.190500 -1.977613 0.138563 C -3.358031 -0.225385 0.566602 H -2.415819 0.454948 -1.250981 H -2.992588 -1.188338 -1.318747 H -4.379611 0.021978 0.283345 H -3.391725 -1.115424 1.196965 H -2.984131 0.600218 1.172748 Rotational constants (GHz): 2.1343800 0.8205600 0.7043600 Vibrational harmonic frequencies (cm-1): i395.1173 49.0402 59.2917 104.5665 124.8303 150.0893 185.3846 232.9904 244.0250 276.5787 319.6030 368.4300 402.9942 451.9639 611.4793 647.3073 733.1851 767.7793 794.0309 812.3364 874.2154 896.3794 917.0020 986.6163 1076.3696 1107.5374 1141.1377 1147.1433 1169.9819 1251.5751 1254.9028 1298.9351 1342.4122 1374.8820 1393.2387 1422.4429 1442.2374 1472.5318 1481.8564 1498.4957 1507.6522 1517.6317 1629.4597 1795.0106 2938.4027 3005.8765 3019.7765 3060.8454 3074.6792 3105.0644 3129.8620 3139.8831 3146.2626 3196.1021 Zero-point correction (Hartree): 0.157541 2-ONO2-1-pentoxyl_ts1.mmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94634592 Electronic state : 2-A Cartesian coordinates (Angs): C -0.132526 1.823191 -0.365147 C -0.308781 -0.033903 0.540279 O 0.867081 2.285705 0.192924 H -0.059080 1.397723 -1.375823 H -1.143072 2.132345 -0.053093 C -1.089655 -0.939807 -0.373264 O 0.962472 -0.388779 0.939844 H -0.799547 0.314109 1.442227 N 1.916978 -0.577655 -0.080097 O 2.987015 -0.843772 0.350116 O 1.540909 -0.466098 -1.208002 C -2.540438 -1.098347 0.082662 H -1.061508 -0.572394 -1.400664 H -0.588219 -1.910249 -0.386494 C -3.333524 0.202246 0.037601 H -3.015542 -1.835563 -0.565343 H -2.560776 -1.513018 1.092632 H -4.380616 0.029208 0.280208 H -2.953023 0.933972 0.751447 H -3.287733 0.650727 -0.956257 Rotational constants (GHz): 2.0642100 0.8461600 0.6926100 Vibrational harmonic frequencies (cm-1): i417.3657 28.3887 68.5641 84.9273 105.3459 145.1721 191.1246 216.9215 246.5043 279.1024 306.1176 397.3853 406.6657 454.2622 612.1257 661.4698 741.2715 779.7314 799.6397 843.2982 877.3716 894.9339 926.5285 985.2214 1082.0335 1087.6603 1133.4455 1150.6591 1173.4935 1241.4034 1263.4676 1292.3167 1343.1166 1376.0261 1389.3894 1420.1181 1431.9933 1467.3507 1475.7099 1495.1085 1506.3519 1511.1697 1613.8631 1792.1531 2956.3808 3036.2228 3058.6805 3064.0701 3065.5770 3097.6460 3104.8168 3127.8481 3140.3657 3178.9393 Zero-point correction (Hartree): 0.157488 2-ONO2-1-pentoxyl_ts1.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94778446 Electronic state : 2-A Cartesian coordinates (Angs): C 0.168999 1.902116 -0.314739 C -0.143362 0.152668 0.802540 O 1.357624 2.134944 -0.094161 H -0.146031 1.412302 -1.249652 H -0.620240 2.452058 0.224015 C -1.255019 -0.604566 0.148694 O 1.091170 -0.428371 0.988594 H -0.373061 0.653750 1.736322 N 1.828618 -0.789659 -0.164336 O 2.897558 -1.215176 0.112052 O 1.302404 -0.645578 -1.224281 C -2.569410 0.168721 0.194770 H -1.004242 -0.865379 -0.877832 H -1.365852 -1.549584 0.697200 C -3.728222 -0.663347 -0.337816 H -2.775709 0.478282 1.222203 H -2.474462 1.082551 -0.395074 H -4.660596 -0.102121 -0.313848 H -3.544696 -0.967443 -1.368628 H -3.863397 -1.566902 0.257312 Rotational constants (GHz): 2.0550000 0.7805400 0.6550900 Vibrational harmonic frequencies (cm-1): i396.7198 51.0986 57.7042 86.3259 116.7069 131.2382 172.7002 224.1056 240.3343 248.9701 293.8937 358.3215 394.0587 452.9109 614.0473 649.8378 734.8350 753.5398 793.6545 824.1638 875.9661 908.0684 933.8796 1006.0885 1074.2126 1109.4030 1144.7550 1156.6500 1180.2176 1251.0832 1260.5642 1291.4088 1333.3264 1373.0980 1395.6042 1417.9706 1437.2363 1474.8523 1481.9490 1495.1953 1504.8203 1511.1057 1625.1073 1796.7448 2943.7891 3010.7174 3018.3565 3056.4120 3064.8654 3092.3255 3127.9357 3134.4154 3143.7159 3177.3664 Zero-point correction (Hartree): 0.157211 2-ONO2-1-pentoxyl_ts1.mmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94080727 Electronic state : 2-A Cartesian coordinates (Angs): C 1.708375 1.493025 -0.483581 C 0.261116 0.827367 0.882870 O 2.629318 0.699705 -0.291898 H 1.030003 1.377604 -1.341681 H 1.724761 2.495259 -0.023329 C -1.042753 1.481208 0.525004 O 0.383387 -0.534228 1.080521 H 0.777423 1.281113 1.720800 N 0.418488 -1.390734 -0.047154 O 0.552867 -2.524088 0.269264 O 0.298966 -0.897919 -1.123220 C -1.940487 0.911224 -0.571989 H -1.621875 1.524218 1.457998 H -0.787118 2.519111 0.294922 C -2.692846 -0.348756 -0.156205 H -2.672788 1.683797 -0.811156 H -1.366273 0.736427 -1.479421 H -3.336499 -0.695893 -0.962728 H -2.031364 -1.171545 0.109176 H -3.322415 -0.147118 0.711559 Rotational constants (GHz): 1.5662200 1.2093600 0.8483500 Vibrational harmonic frequencies (cm-1): i402.4921 49.4885 53.8389 122.6523 142.1178 161.6802 174.6865 192.0500 242.6326 275.9627 309.4928 367.0831 372.7515 531.2246 596.6856 645.2388 730.8857 777.1485 793.1341 839.6153 866.0996 867.8829 912.0070 970.2502 1071.6835 1090.1965 1133.3165 1151.4080 1187.7734 1245.6924 1261.1167 1308.2974 1371.0379 1388.2775 1393.2894 1424.7748 1438.9187 1458.1607 1482.2706 1494.8998 1504.1639 1508.5363 1627.4752 1796.4791 2945.7588 2998.7170 3023.9459 3069.3976 3070.9918 3081.4623 3125.5257 3142.2145 3156.8767 3176.6836 Zero-point correction (Hartree): 0.157476 2-ONO2-1-pentoxyl_ts1.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94266583 Electronic state : 2-A Cartesian coordinates (Angs): C -0.873414 -1.987402 -0.496414 C -0.080729 -0.681910 0.952481 O -2.078903 -1.756266 -0.414469 H -0.266880 -1.552027 -1.303610 H -0.432565 -2.861497 0.011700 C 1.400397 -0.579108 0.747984 O -0.862363 0.450742 1.068565 H -0.391071 -1.327259 1.765690 N -1.181701 1.187571 -0.100835 O -1.854003 2.130288 0.147568 O -0.755073 0.793338 -1.138764 C 1.961578 0.310376 -0.355549 H 1.811282 -0.239817 1.709298 H 1.766218 -1.602093 0.619350 C 3.484834 0.295690 -0.329069 H 1.600222 -0.024865 -1.326613 H 1.603870 1.332505 -0.225751 H 3.895905 0.926898 -1.114785 H 3.863825 0.659554 0.626786 H 3.867832 -0.715092 -0.476024 Rotational constants (GHz): 1.6295400 0.9675100 0.7458700 Vibrational harmonic frequencies (cm-1): i399.1563 37.0958 59.8735 117.1650 125.1080 148.6096 177.8007 197.5173 243.8195 254.6521 292.3122 326.6723 384.2972 559.9345 594.9692 642.2370 724.5051 762.0934 791.9724 848.8391 862.7185 881.1301 919.7676 986.9283 1066.9822 1098.8820 1147.9328 1154.2814 1181.8742 1246.4500 1273.9443 1324.4480 1337.9128 1373.7052 1406.4568 1417.8111 1433.8338 1456.8819 1483.5223 1494.6676 1505.8036 1511.0371 1629.4569 1798.3790 2945.9834 2997.4727 3028.7565 3060.0464 3068.3610 3083.0848 3114.2232 3137.6794 3142.9020 3178.1698 Zero-point correction (Hartree): 0.157287 2-ONO2-1-pentoxyl_ts1.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94735873 Electronic state : 2-A Cartesian coordinates (Angs): C 2.016176 -1.412507 0.273777 C 0.164610 -0.879506 -0.564434 O 2.786220 -0.613525 -0.258378 H 1.655278 -1.248780 1.299704 H 1.927470 -2.445907 -0.102504 C -0.873776 -1.392681 0.382778 O 0.233419 0.450760 -0.917358 H 0.294726 -1.421272 -1.493968 N 0.391161 1.398616 0.114221 O 0.349134 2.509697 -0.294723 O 0.531806 0.988854 1.225374 C -2.312502 -1.124609 -0.093882 H -0.706786 -2.469517 0.449157 H -0.738925 -0.978098 1.379597 C -2.732747 0.337010 0.016409 H -2.430277 -1.475264 -1.121268 H -2.972472 -1.738029 0.521452 H -3.796337 0.446651 -0.189823 H -2.547425 0.717725 1.022220 H -2.198575 0.969651 -0.691324 Rotational constants (GHz): 1.6569200 1.1251500 0.7867000 Vibrational harmonic frequencies (cm-1): i372.5978 43.7734 47.1185 85.8077 100.0836 128.2357 176.8486 230.5254 264.1001 276.6984 310.8643 363.8773 420.5653 513.1043 586.3393 649.1158 729.0968 779.5303 798.8179 841.7511 860.7382 890.3088 920.1285 968.6499 1066.0359 1093.4869 1131.6725 1156.6065 1188.6200 1245.7988 1269.9309 1291.7330 1348.8337 1369.6324 1385.4475 1421.0848 1436.2886 1477.6477 1488.8884 1493.1493 1505.8266 1522.8271 1628.8779 1791.2901 2941.0669 3025.9031 3060.8475 3066.0211 3078.8913 3098.7248 3133.9754 3139.1607 3145.4533 3185.0118 Zero-point correction (Hartree): 0.157592 2-ONO2-1-pentoxyl_ts1.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94775663 Electronic state : 2-A Cartesian coordinates (Angs): C -1.562306 1.836719 0.175373 C 0.152444 0.772946 -0.398070 O -2.427614 1.330916 -0.540007 H -1.465274 1.544518 1.230635 H -1.096660 2.798944 -0.097415 C 1.131390 0.899502 0.730587 O -0.257582 -0.468435 -0.838619 H 0.341563 1.339902 -1.300744 N -0.881574 -1.318689 0.095351 O -1.190309 -2.357266 -0.382383 O -1.007712 -0.912696 1.210813 C 2.298756 -0.090737 0.601345 H 1.509667 1.923304 0.695596 H 0.642181 0.759154 1.691774 C 3.078053 0.060237 -0.698541 H 2.959221 0.065359 1.454811 H 1.914599 -1.108751 0.691114 H 3.942321 -0.601466 -0.712842 H 2.461452 -0.185654 -1.563348 H 3.437661 1.083361 -0.819636 Rotational constants (GHz): 1.6394000 1.0278300 0.7740000 Vibrational harmonic frequencies (cm-1): i380.6379 39.6460 48.8136 85.0808 102.2440 132.9932 161.6653 228.4253 235.1562 279.1766 301.9867 386.5197 426.3728 526.6852 593.1072 648.0408 745.7371 759.6629 799.0647 830.9664 877.4323 891.0105 911.0792 970.4986 1054.9091 1096.9523 1134.0680 1154.2098 1186.4852 1244.5889 1267.7381 1289.4654 1347.6931 1367.0413 1386.2921 1421.4158 1433.4966 1478.3446 1489.8483 1493.7593 1505.9908 1511.4971 1626.4162 1790.4741 2942.6479 3031.4184 3060.8617 3069.1743 3076.8458 3104.8219 3130.7107 3137.5168 3141.3906 3195.2678 Zero-point correction (Hartree): 0.157541 2-ONO2-1-pentoxyl_ts1.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94776628 Electronic state : 2-A Cartesian coordinates (Angs): C 1.443564 -1.904905 0.350162 C 0.031699 -0.729661 -0.675114 O 2.508215 -1.434715 -0.050187 H 1.040414 -1.625918 1.334418 H 1.037836 -2.833753 -0.085231 C -1.237350 -0.802411 0.114290 O 0.625863 0.483825 -0.950788 H 0.071395 -1.277925 -1.608608 N 1.022234 1.281875 0.141477 O 1.528802 2.293807 -0.206834 O 0.797300 0.867173 1.237863 C -2.301830 0.164004 -0.423131 H -1.597640 -1.830263 0.033042 H -1.064360 -0.597358 1.168940 C -3.616386 0.010911 0.329312 H -1.934119 1.187114 -0.327257 H -2.453253 -0.014824 -1.489408 H -4.366128 0.705674 -0.045623 H -4.011022 -1.000035 0.222747 H -3.478393 0.205821 1.393100 Rotational constants (GHz): 1.7233300 0.9103400 0.6950500 Vibrational harmonic frequencies (cm-1): i372.3420 29.7035 46.2424 74.4715 91.8157 104.1154 171.0096 219.9834 239.5902 277.8159 302.8807 330.4175 417.0156 525.9114 588.2400 646.3958 727.8921 757.7327 798.0304 831.9914 883.7179 892.7353 922.5642 974.7648 1059.8319 1104.2141 1131.6699 1170.1773 1186.7670 1245.0827 1272.2006 1304.7397 1333.0376 1370.2853 1385.3607 1415.0936 1432.9997 1478.1874 1489.4602 1495.1272 1503.2648 1510.3323 1628.7585 1791.0968 2941.4772 3025.5432 3061.1556 3064.3574 3076.4741 3098.0376 3130.2114 3138.5453 3141.4770 3187.9993 Zero-point correction (Hartree): 0.157257 2-ONO2-1-pentoxyl_ts1.mpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95247760 Electronic state : 2-A Cartesian coordinates (Angs): C -0.221776 1.776801 -0.302056 C -0.297315 -0.320925 -0.054198 O 0.933914 2.051349 0.011588 H -0.505296 1.652808 -1.361952 H -1.058193 1.961711 0.392677 C -1.464738 -0.817963 -0.838932 O 0.882879 -0.707852 -0.621273 H -0.305709 -0.333683 1.027204 N 2.043756 -0.532304 0.191994 O 3.037862 -0.611447 -0.443699 O 1.868827 -0.384342 1.358224 C -2.790806 -0.164244 -0.451313 H -1.259511 -0.675768 -1.901026 H -1.533658 -1.901166 -0.676343 C -3.129009 -0.305790 1.028149 H -2.776844 0.890102 -0.732604 H -3.574326 -0.628087 -1.050582 H -4.128745 0.071975 1.235024 H -3.095210 -1.351797 1.336766 H -2.434794 0.251092 1.658262 Rotational constants (GHz): 2.2057600 0.7636000 0.6894500 Vibrational harmonic frequencies (cm-1): i366.5823 56.9182 75.9239 87.9331 121.7799 124.6299 176.5862 193.6868 264.3891 272.6904 300.7764 340.0357 405.4075 463.2010 609.6823 659.4087 718.2685 765.5626 788.4594 829.2364 873.1352 903.1362 921.3487 1017.3073 1082.3750 1104.3386 1141.8416 1152.6469 1188.7009 1252.1212 1256.9744 1297.3901 1335.2118 1372.5703 1385.1189 1421.5914 1441.6017 1474.0712 1481.8306 1498.1254 1507.4327 1515.2656 1636.3285 1811.4890 2929.0242 2999.4610 3014.6007 3061.2159 3075.4458 3100.6209 3105.9195 3130.6327 3141.1224 3210.9888 Zero-point correction (Hartree): 0.157411 2-ONO2-1-pentoxyl_ts1.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94955772 Electronic state : 2-A Cartesian coordinates (Angs): C -0.357644 1.639785 -0.116618 C -0.189051 -0.436259 0.235808 O 0.796278 2.035444 0.025483 H -0.761531 1.424557 -1.121424 H -1.111168 1.787102 0.675764 C -1.413139 -1.141820 -0.244117 O 0.896530 -0.737917 -0.536974 H 0.011402 -0.365423 1.297501 N 2.167422 -0.406258 0.025473 O 3.020449 -0.406563 -0.793429 O 2.208103 -0.230919 1.200028 C -2.697027 -0.715225 0.480723 H -1.511135 -1.004995 -1.323489 H -1.231117 -2.211411 -0.089731 C -3.509618 0.334169 -0.270470 H -3.320094 -1.596804 0.627542 H -2.447588 -0.352868 1.480930 H -4.416944 0.585330 0.276955 H -2.951681 1.256268 -0.424710 H -3.804101 -0.042214 -1.250472 Rotational constants (GHz): 2.4414400 0.7334700 0.6389800 Vibrational harmonic frequencies (cm-1): i363.5714 52.6571 69.7620 93.9767 119.9954 141.5949 162.3474 186.1248 238.9171 266.9713 314.3171 332.6276 415.3156 430.2970 604.2392 656.8130 720.2223 770.1288 790.5581 817.0685 873.0640 901.5982 942.3906 1023.4804 1091.1651 1102.3584 1134.3698 1160.7018 1186.9270 1250.9282 1258.2950 1294.2177 1327.8780 1374.7416 1382.9152 1418.6685 1434.6917 1474.1653 1483.8178 1497.0186 1508.1028 1510.4191 1636.3502 1811.4055 2926.5951 3001.8664 3026.6062 3061.3558 3071.5149 3087.5183 3106.8412 3137.0789 3152.4778 3196.5611 Zero-point correction (Hartree): 0.157267 2-ONO2-1-pentoxyl_ts1.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95265314 Electronic state : 2-A Cartesian coordinates (Angs): C 0.012497 1.829196 -0.213698 C -0.184947 -0.217981 0.235745 O 1.229087 2.005249 -0.194356 H -0.518674 1.668429 -1.168508 H -0.620198 2.147666 0.631062 C -1.514977 -0.656284 -0.275002 O 0.835514 -0.768271 -0.484519 H -0.006329 -0.143748 1.301135 N 2.136564 -0.631233 0.088257 O 2.987265 -0.864579 -0.699227 O 2.190978 -0.360244 1.244211 C -2.676914 0.115811 0.342455 H -1.530452 -0.570162 -1.363786 H -1.624964 -1.724474 -0.048830 C -4.019518 -0.476451 -0.064122 H -2.580004 0.107605 1.430636 H -2.628769 1.160363 0.030882 H -4.845520 0.088617 0.363891 H -4.133532 -0.469080 -1.148607 H -4.107101 -1.509566 0.273182 Rotational constants (GHz): 2.4489600 0.6737600 0.5895200 Vibrational harmonic frequencies (cm-1): i368.2719 66.3326 69.0311 82.7072 114.4966 120.7986 138.2500 199.4887 250.6399 268.4026 295.4324 330.6066 347.7893 477.9254 609.6801 663.2494 720.2126 742.1440 788.8928 833.3755 875.4724 913.2945 929.5265 1045.7677 1076.3473 1112.7188 1141.4637 1162.0218 1192.7725 1249.5574 1263.3849 1288.0043 1330.9455 1358.5542 1393.1202 1419.1633 1436.5014 1472.7993 1481.9383 1496.0539 1505.4256 1511.7131 1633.0390 1811.7404 2925.2304 2998.2815 3015.5252 3060.3771 3064.7567 3084.6293 3103.7535 3133.1074 3143.8117 3195.6666 Zero-point correction (Hartree): 0.157070 2-ONO2-1-pentoxyl_ts1.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95025056 Electronic state : 2-A Cartesian coordinates (Angs): C -0.053307 2.002817 -0.141260 C -0.208271 0.190974 0.898920 O 1.035542 1.907076 -0.708563 H -0.989447 1.806698 -0.685190 H -0.163799 2.597023 0.781736 C -1.655792 -0.055442 1.200457 O 0.325714 -0.727159 0.042626 H 0.455885 0.492945 1.697325 N 1.752163 -0.733692 -0.042585 O 2.127647 -1.318310 -0.999727 O 2.348759 -0.217504 0.845604 C -2.423985 -0.889804 0.175074 H -1.704457 -0.553339 2.174548 H -2.136204 0.918293 1.338612 C -2.544317 -0.256835 -1.205705 H -1.949970 -1.867670 0.088144 H -3.420469 -1.063270 0.582730 H -3.153549 -0.882241 -1.856465 H -3.020572 0.723526 -1.149103 H -1.569816 -0.139204 -1.678671 Rotational constants (GHz): 1.8177000 0.9234500 0.8056200 Vibrational harmonic frequencies (cm-1): i355.8650 22.7355 70.9533 89.3741 113.2822 156.0670 181.7158 198.7168 272.6323 292.7971 309.9567 338.2940 380.5180 533.7238 588.7493 659.8378 737.4441 779.4108 794.3325 830.4528 872.4653 889.8469 925.4684 1005.4845 1070.3827 1087.5774 1131.4491 1154.1611 1205.4578 1244.5203 1252.9924 1305.8878 1351.0531 1383.0999 1386.0339 1421.1526 1428.6923 1470.3063 1480.0067 1497.6495 1508.6471 1517.5426 1630.7479 1811.9955 2944.4336 3026.7260 3033.3884 3060.7331 3063.2581 3079.2783 3111.3029 3132.7274 3143.8451 3202.0391 Zero-point correction (Hartree): 0.157607 2-ONO2-1-pentoxyl_ts1.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95005191 Electronic state : 2-A Cartesian coordinates (Angs): C 0.137529 -1.872236 -0.570966 C 0.210183 -0.274549 0.826379 O -1.068503 -1.991073 -0.768079 H 0.764902 -1.296511 -1.269844 H 0.681196 -2.559574 0.100599 C 1.627904 0.003916 1.214309 O -0.367773 0.731144 0.097550 H -0.453180 -0.732255 1.547068 N -1.797471 0.721711 0.060684 O -2.213238 1.404068 -0.812288 O -2.357976 0.095399 0.899327 C 2.678632 0.037129 0.100190 H 1.634359 0.968958 1.736313 H 1.901985 -0.753214 1.949371 C 2.441305 1.104719 -0.960641 H 3.643104 0.211594 0.578950 H 2.747150 -0.948813 -0.362838 H 3.278096 1.144174 -1.656324 H 1.535202 0.914667 -1.533620 H 2.336097 2.088822 -0.502167 Rotational constants (GHz): 1.8232700 0.9038400 0.7717800 Vibrational harmonic frequencies (cm-1): i371.9210 61.5731 66.3401 87.9865 103.9774 124.5446 187.6333 224.8577 247.5043 270.6964 301.3222 344.8732 369.4970 538.7564 572.7771 637.7315 712.6277 784.2890 798.6870 835.6071 863.9179 886.9920 900.4117 1011.3009 1075.1920 1087.3036 1131.1776 1140.3994 1193.2582 1252.9839 1266.6687 1308.7926 1360.1654 1367.7952 1390.8650 1425.5055 1432.2104 1462.5776 1482.4582 1499.3752 1505.3049 1514.4783 1639.7291 1811.6745 2933.9954 3011.6745 3017.4330 3066.7900 3071.5720 3102.4792 3109.0366 3135.9382 3147.7771 3209.9790 Zero-point correction (Hartree): 0.157395 2-ONO2-1-pentoxyl_ts1.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95149053 Electronic state : 2-A Cartesian coordinates (Angs): C 0.269070 2.017656 -0.267343 C -0.121470 0.196377 0.738722 O 1.442729 1.904425 -0.611739 H -0.548100 1.807021 -0.976656 H -0.013024 2.620834 0.611902 C -1.605406 0.058278 0.829900 O 0.450842 -0.729031 -0.084689 H 0.455612 0.434736 1.621763 N 1.872701 -0.837125 0.004900 O 2.323604 -1.421591 -0.919269 O 2.388275 -0.389003 0.976946 C -2.301319 -0.428601 -0.438183 H -1.833780 -0.631568 1.651988 H -2.006265 1.029135 1.136010 C -3.812847 -0.461353 -0.258332 H -2.039290 0.218438 -1.276588 H -1.932556 -1.422251 -0.691524 H -4.307823 -0.821851 -1.158226 H -4.093006 -1.120061 0.564653 H -4.202446 0.532902 -0.036201 Rotational constants (GHz): 2.0484400 0.7596500 0.6470100 Vibrational harmonic frequencies (cm-1): i356.0308 53.5902 70.8560 72.7800 93.1306 109.5094 144.7656 197.7094 246.9010 276.3772 288.0322 304.9443 346.5226 560.3922 580.5947 654.7489 723.4088 762.3962 789.2054 843.5165 876.1942 889.7377 912.1408 1022.1253 1068.7760 1092.9935 1140.8067 1150.2343 1203.7610 1242.2518 1260.5430 1320.0867 1331.1683 1359.8702 1403.8218 1418.7277 1432.1121 1466.5245 1482.2197 1496.6825 1504.9775 1512.7138 1639.5619 1811.1823 2937.7455 3004.4982 3015.5719 3060.4119 3065.9708 3078.9216 3110.5661 3133.0062 3142.9220 3206.5218 Zero-point correction (Hartree): 0.156999 2-ONO2-1-pentoxyl_ts1.mptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95238803 Electronic state : 2-A Cartesian coordinates (Angs): C -1.105628 -2.107148 -0.122853 C 0.293366 -0.561854 0.213064 O -2.188319 -1.557214 0.057837 H -0.699407 -2.233720 -1.141029 H -0.658682 -2.757341 0.648299 C 1.591784 -1.067003 -0.316725 O -0.227712 0.442700 -0.553269 H 0.136637 -0.452790 1.278639 N -1.305811 1.170323 0.033592 O -1.889887 1.811307 -0.771090 O -1.440349 1.080090 1.211345 C 2.802020 -0.318723 0.262774 H 1.669867 -2.128061 -0.069347 H 1.582170 -0.982474 -1.404771 C 2.784749 1.175444 -0.031431 H 2.838718 -0.485758 1.341058 H 3.703140 -0.770947 -0.154122 H 3.700261 1.649096 0.318862 H 2.693535 1.361785 -1.102079 H 1.946824 1.668603 0.461788 Rotational constants (GHz): 1.7040600 0.9609900 0.6984800 Vibrational harmonic frequencies (cm-1): i341.9538 46.2158 62.2720 80.8781 97.9454 113.0823 140.1842 239.0739 249.1242 272.6124 297.7650 349.7683 398.5053 488.2711 581.8155 657.2606 714.5430 782.2103 790.8179 852.4147 861.3934 880.6324 911.4500 1004.8718 1069.6216 1091.4693 1133.1723 1164.1507 1188.8473 1245.0105 1271.5042 1288.7018 1335.4376 1368.9270 1381.7258 1423.2921 1435.9664 1472.8709 1484.3004 1492.5580 1503.9385 1510.0887 1641.1663 1809.0917 2929.0998 2996.9063 3061.3657 3063.7673 3065.9802 3097.9471 3114.4296 3133.7887 3141.8572 3199.2714 Zero-point correction (Hartree): 0.157169 2-ONO2-1-pentoxyl_ts1.mptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95261117 Electronic state : 2-A Cartesian coordinates (Angs): C 0.988180 2.136848 0.068981 C -0.320899 0.473990 0.112223 O 2.072902 1.642734 0.364074 H 0.718116 2.314251 -0.985356 H 0.394672 2.696619 0.811415 C -1.594014 0.922774 -0.517935 O 0.346590 -0.423373 -0.673658 H -0.258240 0.284199 1.174623 N 1.405776 -1.135206 -0.034932 O 2.116313 -1.660099 -0.821721 O 1.408870 -1.146654 1.153521 C -2.655838 -0.188025 -0.573086 H -1.970882 1.765451 0.065446 H -1.387788 1.281049 -1.527686 C -3.030759 -0.730522 0.799875 H -3.538673 0.221035 -1.065634 H -2.286428 -0.994789 -1.207288 H -3.844883 -1.449154 0.723903 H -2.189426 -1.236950 1.274025 H -3.354328 0.073475 1.462990 Rotational constants (GHz): 1.7157400 0.8985700 0.7024500 Vibrational harmonic frequencies (cm-1): i340.1061 32.5487 68.3668 71.3115 91.0882 110.9640 129.9426 205.8786 240.9497 270.6503 315.2119 347.4781 406.3571 504.4025 577.8101 645.6613 725.8143 761.4831 788.4204 845.1355 872.5966 888.9600 913.5093 1008.1888 1060.9383 1096.2490 1132.0939 1152.4227 1193.4248 1244.3512 1277.3441 1289.0400 1338.5227 1365.6812 1382.8857 1419.9031 1437.2298 1474.1420 1486.0191 1494.6602 1505.0464 1509.9634 1641.1759 1810.3203 2934.3426 3002.3837 3059.3361 3065.7338 3073.0748 3104.8272 3115.5522 3130.3746 3141.4695 3215.4270 Zero-point correction (Hartree): 0.157140 2-ONO2-1-pentoxyl_ts1.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95296049 Electronic state : 2-A Cartesian coordinates (Angs): C 0.840174 2.135239 -0.152360 C -0.199251 0.346011 0.309967 O 2.019901 1.809179 -0.060204 H 0.336907 2.160733 -1.133579 H 0.338466 2.699142 0.652115 C -1.606695 0.564617 -0.121457 O 0.441820 -0.562576 -0.484228 H 0.056195 0.295513 1.360285 N 1.690605 -1.043933 0.011947 O 2.313875 -1.590795 -0.831984 O 1.911692 -0.880687 1.168002 C -2.534366 -0.583290 0.299330 H -1.956414 1.500149 0.321325 H -1.637560 0.681864 -1.206567 C -3.968130 -0.332574 -0.147538 H -2.162375 -1.513493 -0.132132 H -2.493549 -0.697656 1.384159 H -4.622002 -1.149083 0.154195 H -4.356911 0.588308 0.288559 H -4.025689 -0.238935 -1.232325 Rotational constants (GHz): 1.9547400 0.7444200 0.6011700 Vibrational harmonic frequencies (cm-1): i335.6587 60.9866 67.9237 76.4895 79.9179 96.4329 121.3433 224.2048 245.3506 257.9935 300.8536 318.9005 369.6059 508.8676 581.7089 650.8738 721.2235 755.2283 788.8712 850.2088 869.3436 891.6431 918.8828 1028.3671 1060.6940 1102.5148 1131.1353 1165.8367 1200.8387 1244.2312 1275.8990 1301.2291 1332.8282 1360.8859 1382.2439 1414.4229 1436.8211 1473.3102 1486.1750 1496.2952 1503.5424 1510.3634 1642.8572 1810.0661 2932.6799 3000.0866 3058.3189 3062.2749 3070.2661 3096.4006 3114.8168 3133.9100 3141.6199 3203.6207 Zero-point correction (Hartree): 0.157037 2-ONO2-1-pentoxyl_ts1.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94874906 Electronic state : 2-A Cartesian coordinates (Angs): C 0.319408 -1.755748 -0.069866 C 0.146330 0.195309 0.749258 O -0.851564 -2.119938 -0.124920 H 0.816708 -1.332422 -0.957932 H 0.993132 -2.105726 0.731936 C 1.478421 0.856723 0.885980 O -0.627115 0.786155 -0.214884 H -0.395060 -0.103180 1.636551 N -2.027135 0.512470 -0.139193 O -2.576080 0.765694 -1.156278 O -2.447498 0.129438 0.903438 C 2.344743 0.909898 -0.382740 H 1.275566 1.874000 1.240308 H 2.014800 0.351689 1.691085 C 3.376723 -0.211037 -0.445608 H 1.701464 0.891177 -1.263642 H 2.865409 1.866485 -0.409514 H 3.951317 -0.161892 -1.369392 H 4.075612 -0.132448 0.387900 H 2.915306 -1.196643 -0.393931 Rotational constants (GHz): 2.1402900 0.7976400 0.6898700 Vibrational harmonic frequencies (cm-1): i366.1798 63.6259 68.2398 97.6986 102.3756 142.9643 170.6934 199.0392 235.8629 272.1616 282.6020 339.6933 393.6011 526.4211 576.1475 642.7655 721.0846 782.0516 797.3863 836.3427 873.1771 897.4311 903.9035 1013.5166 1068.5119 1094.1342 1127.2270 1141.9999 1190.4301 1257.2579 1264.2991 1296.2417 1348.9526 1372.2733 1389.9108 1418.0120 1429.0346 1463.7987 1485.5824 1500.2040 1506.3197 1513.1250 1639.3715 1811.1282 2929.5843 3008.5445 3025.2151 3067.3750 3078.8737 3099.3265 3111.7878 3136.4248 3145.8548 3209.1061 Zero-point correction (Hartree): 0.157350 2-ONO2-1-pentoxyl_ts1.pmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94542626 Electronic state : 2-A Cartesian coordinates (Angs): C 0.315896 2.047142 0.433070 C -0.371666 0.061450 0.567502 O 1.217160 1.967712 -0.399498 H -0.683322 2.421253 0.152758 H 0.546244 2.064697 1.510184 C -1.156034 -0.204481 -0.681727 O 0.773606 -0.611051 0.921683 H -0.926460 0.186528 1.491379 N 1.782131 -0.808175 -0.069052 O 2.832756 -1.035376 0.425689 O 1.446939 -0.775248 -1.207526 C -2.627276 0.160537 -0.479915 H -0.723202 0.353080 -1.511936 H -1.064793 -1.262757 -0.942524 C -3.374165 -0.828575 0.407485 H -2.699783 1.168457 -0.062601 H -3.106059 0.203730 -1.457920 H -4.414233 -0.533829 0.537083 H -3.359384 -1.825313 -0.034497 H -2.928151 -0.903347 1.400168 Rotational constants (GHz): 2.0061300 0.8331200 0.7052900 Vibrational harmonic frequencies (cm-1): i386.1456 40.9771 67.7094 76.3371 119.8050 126.5793 163.7265 199.2807 225.8042 251.6656 315.8733 352.6792 423.3171 445.7171 607.9577 655.8187 740.8827 770.2172 783.2775 811.7905 871.2557 902.5335 920.1386 988.9358 1073.0641 1099.9124 1133.2194 1146.3112 1184.6535 1249.6628 1250.2686 1298.4061 1339.3545 1377.0779 1387.4311 1421.1126 1434.2893 1471.8874 1481.4864 1493.5736 1505.7611 1508.3716 1637.1965 1807.5087 2938.4654 3008.8686 3052.9042 3060.5706 3063.6713 3104.4034 3110.7154 3129.5209 3140.2215 3170.5717 Zero-point correction (Hartree): 0.157063 2-ONO2-1-pentoxyl_ts1.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94596457 Electronic state : 2-A Cartesian coordinates (Angs): C -0.417058 1.783645 0.555605 C -0.126643 -0.246834 0.665065 O -0.954515 1.985265 -0.540819 H -1.021027 1.811537 1.476368 H 0.656027 1.986122 0.694576 C -0.751249 -0.913600 -0.528303 O 1.216279 -0.443594 0.939314 H -0.619961 -0.392996 1.620624 N 2.122743 -0.209607 -0.122563 O 3.220904 -0.571483 0.141897 O 1.689828 0.316503 -1.098646 C -2.166168 -1.398564 -0.212035 H -0.764931 -0.228973 -1.374308 H -0.116379 -1.760783 -0.802774 C -3.134082 -0.267291 0.114560 H -2.531787 -1.950193 -1.078777 H -2.128472 -2.111877 0.615164 H -4.135920 -0.655886 0.290820 H -2.831503 0.276851 1.011308 H -3.174018 0.455774 -0.698368 Rotational constants (GHz): 2.2075300 0.8339800 0.7116900 Vibrational harmonic frequencies (cm-1): i408.7483 58.2818 69.1545 87.0297 113.6563 140.5085 182.3460 225.5449 244.8331 287.9088 326.4374 381.5441 425.4077 459.3725 617.3633 681.5633 740.5937 773.8017 806.1069 856.9015 877.8999 897.1393 935.3564 993.8454 1083.8850 1085.4910 1139.0004 1160.4136 1171.5363 1239.8336 1269.0974 1293.3838 1342.2807 1377.4918 1388.4718 1425.4375 1429.5091 1460.8028 1468.3066 1491.2454 1503.0043 1509.5500 1604.2000 1793.4452 2945.3069 3015.7787 3053.7680 3059.8597 3065.0136 3099.0041 3128.8600 3133.9963 3150.5943 3167.3447 Zero-point correction (Hartree): 0.157737 2-ONO2-1-pentoxyl_ts1.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94612626 Electronic state : 2-A Cartesian coordinates (Angs): C 0.292108 2.072301 0.054517 C -0.147177 0.174828 0.868274 O 0.956014 1.790627 -0.940885 H -0.775020 2.337251 -0.031871 H 0.785014 2.379065 0.990712 C -1.188839 -0.442530 -0.012700 O 1.112518 -0.342115 1.056919 H -0.466519 0.516578 1.847968 N 1.853814 -0.768084 -0.086124 O 3.014159 -0.804851 0.142348 O 1.239860 -1.071344 -1.056074 C -2.587510 -0.040409 0.446832 H -1.028205 -0.150071 -1.051078 H -1.081193 -1.530948 0.017440 C -3.663567 -0.617496 -0.462527 H -2.744859 -0.381445 1.472677 H -2.667814 1.049243 0.464829 H -4.659380 -0.332109 -0.127771 H -3.536191 -0.263055 -1.485538 H -3.613027 -1.706623 -0.479344 Rotational constants (GHz): 2.0904300 0.7771800 0.6801600 Vibrational harmonic frequencies (cm-1): i384.8836 40.0402 65.5258 87.1564 115.9774 126.9930 141.9755 212.7839 235.8239 253.6325 273.3025 341.9526 396.0331 457.1973 606.4438 655.4014 724.9773 749.6457 789.5502 823.8258 870.9759 893.7314 935.4233 1019.2255 1074.9903 1096.9455 1144.9676 1148.3219 1191.0734 1251.5505 1260.7294 1296.6565 1329.6123 1368.8390 1395.4694 1417.5724 1435.3721 1469.4557 1482.4923 1496.4101 1504.3755 1512.1636 1639.6317 1807.6547 2943.2996 3012.6145 3049.0728 3056.5740 3065.1907 3083.7994 3107.1817 3133.0753 3143.4533 3162.0359 Zero-point correction (Hartree): 0.156962 2-ONO2-1-pentoxyl_ts1.pmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94327235 Electronic state : 2-A Cartesian coordinates (Angs): C 0.298429 2.133412 -0.122417 C 0.084469 0.491652 1.166674 O 0.564032 1.627173 -1.212740 H -0.710176 2.520145 0.094760 H 1.104256 2.522724 0.519584 C -1.207873 -0.258262 0.978207 O 1.318191 -0.110615 1.030022 H 0.177066 1.096640 2.061327 N 1.582479 -0.854100 -0.152730 O 2.739272 -1.074500 -0.276036 O 0.653397 -1.184434 -0.816236 C -2.045383 0.072444 -0.262348 H -0.987744 -1.326667 0.982516 H -1.812895 -0.054364 1.865154 C -3.232593 -0.873008 -0.376137 H -2.402110 1.101348 -0.191595 H -1.419490 0.014825 -1.149282 H -3.853809 -0.619500 -1.233484 H -2.894441 -1.902484 -0.500125 H -3.859447 -0.832389 0.516298 Rotational constants (GHz): 1.8174200 0.9438100 0.8116900 Vibrational harmonic frequencies (cm-1): i394.9502 44.2553 53.1950 82.3492 119.8486 157.6846 187.2669 232.5159 250.1516 261.5816 305.6725 338.0225 400.2316 525.7477 587.9335 665.3748 715.5056 758.7497 790.7262 847.1260 873.4769 891.5131 909.8440 999.1426 1070.2177 1103.4584 1137.1305 1152.4097 1184.0767 1252.5308 1275.5132 1307.5496 1340.4046 1369.9135 1381.5623 1414.4150 1427.0680 1477.7305 1478.1600 1498.6196 1505.1081 1512.6991 1629.6001 1802.1981 2949.2015 3017.0588 3055.4957 3057.7258 3076.3209 3108.0122 3117.9381 3140.3733 3158.1409 3175.7827 Zero-point correction (Hartree): 0.157591 2-ONO2-1-pentoxyl_ts1.pmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94604806 Electronic state : 2-A Cartesian coordinates (Angs): C -1.405537 -1.980608 0.336332 C 0.263931 -0.702296 0.604824 O -2.082919 -1.377772 -0.492176 H -0.762912 -2.826085 0.039025 H -1.643605 -1.915667 1.410070 C 1.141085 -0.876585 -0.595257 O -0.330586 0.489733 0.955097 H 0.605396 -1.129236 1.541179 N -1.051623 1.220398 -0.036645 O -1.840256 1.952197 0.456148 O -0.746435 1.055216 -1.172405 C 2.241288 0.190420 -0.691879 H 1.602827 -1.859727 -0.478113 H 0.548252 -0.894741 -1.506302 C 3.139138 0.240901 0.538210 H 2.836886 -0.030438 -1.578311 H 1.779807 1.163254 -0.861479 H 3.954523 0.948246 0.396594 H 2.584839 0.553074 1.424109 H 3.577482 -0.737444 0.743056 Rotational constants (GHz): 1.7240300 1.0185500 0.7927000 Vibrational harmonic frequencies (cm-1): i354.7642 39.4904 63.0559 80.3576 113.9082 128.0647 153.1896 223.8003 227.5194 255.6903 284.4587 394.6227 442.8444 503.8237 582.9005 638.7074 737.7388 762.0815 789.8080 824.1046 866.4806 883.4918 905.5811 973.1264 1056.2022 1096.0411 1130.9672 1155.6777 1195.4837 1250.2769 1266.4276 1286.2454 1350.2102 1365.1055 1384.3414 1420.6356 1435.4259 1482.6892 1489.3541 1496.5198 1507.1126 1512.2785 1642.2614 1805.3056 2939.2412 3009.0330 3058.0293 3070.6044 3078.9847 3110.3804 3132.0812 3139.7800 3143.9010 3175.4733 Zero-point correction (Hartree): 0.157332 2-ONO2-1-pentoxyl_ts1.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94627510 Electronic state : 2-A Cartesian coordinates (Angs): C -1.406643 -2.032587 -0.003544 C -0.001702 -0.709048 0.883387 O -1.796560 -1.394622 -0.977869 H -0.655010 -2.832262 -0.110811 H -1.994669 -2.050928 0.927997 C 1.226714 -0.764566 0.034238 O -0.760591 0.424395 1.071240 H 0.048215 -1.176423 1.861057 N -1.154065 1.190089 -0.066566 O -2.131338 1.819530 0.153458 O -0.451847 1.152228 -1.024267 C 2.241938 0.328759 0.389681 H 1.672704 -1.744344 0.219653 H 0.975280 -0.713310 -1.022974 C 3.506044 0.197009 -0.448850 H 1.785988 1.304968 0.224614 H 2.486686 0.266176 1.452194 H 4.228012 0.971931 -0.196150 H 3.981949 -0.771288 -0.289258 H 3.273891 0.285211 -1.510331 Rotational constants (GHz): 1.7599400 0.9349800 0.7444400 Vibrational harmonic frequencies (cm-1): i350.9737 39.6896 63.2537 70.8835 115.1206 122.7609 140.9551 221.2912 245.9378 253.6176 293.6122 323.7051 434.2025 497.6110 582.3749 641.3454 725.5040 757.9184 786.6004 819.7961 869.2189 889.4399 918.2128 980.4771 1059.9047 1104.8365 1129.8133 1171.0932 1198.0698 1251.1865 1272.6132 1309.1349 1332.0808 1371.4671 1384.7677 1414.6608 1432.6639 1483.1959 1488.4373 1495.9973 1503.4181 1510.7187 1644.0674 1804.6324 2941.4582 3010.1212 3061.7880 3064.8790 3072.8229 3108.9810 3131.6773 3139.9611 3141.1269 3171.4629 Zero-point correction (Hartree): 0.157195 2-ONO2-1-pentoxyl_ts1.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95335548 Electronic state : 2-A Cartesian coordinates (Angs): C -0.377959 1.648005 0.749524 C -0.117999 -0.274753 -0.074601 O -0.731435 2.338897 -0.204319 H -1.117272 1.260292 1.472247 H 0.662042 1.665697 1.110592 C -1.237972 -0.421547 -1.046657 O 1.090474 -0.245841 -0.733211 H -0.102629 -0.828448 0.855348 N 2.239755 -0.390492 0.069341 O 3.238697 -0.342707 -0.565808 O 2.075325 -0.541118 1.243295 C -2.620284 -0.290210 -0.409946 H -1.108932 0.326994 -1.828583 H -1.137809 -1.407803 -1.516034 C -2.868056 -1.271566 0.730113 H -2.757736 0.737003 -0.071338 H -3.357108 -0.455444 -1.196032 H -3.903018 -1.222854 1.064500 H -2.665926 -2.297418 0.416894 H -2.240767 -1.057999 1.596767 Rotational constants (GHz): 2.0113500 0.7567800 0.6705400 Vibrational harmonic frequencies (cm-1): i385.3293 59.1024 76.0318 88.5586 113.3363 120.9828 188.8175 197.3788 238.0853 273.2714 305.8423 354.4637 417.6434 464.9948 613.5250 678.6093 729.1553 763.3887 799.2127 822.1881 889.4210 905.6111 930.2914 1018.3683 1081.3337 1102.8875 1142.7995 1151.4534 1172.8280 1244.5595 1257.4410 1298.6436 1326.8074 1370.8722 1384.2599 1418.8652 1431.5087 1465.8440 1475.7894 1498.9460 1510.4293 1515.6502 1636.6930 1789.2743 2935.0394 3012.5491 3022.8444 3057.3207 3083.0637 3108.3501 3115.2536 3131.2903 3138.3535 3197.0112 Zero-point correction (Hartree): 0.157481 2-ONO2-1-pentoxyl_ts1.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95080552 Electronic state : 2-A Cartesian coordinates (Angs): C -0.337593 1.707651 0.120187 C -0.076032 -0.327738 0.024436 O -1.105061 1.969110 -0.815463 H -0.707829 1.686748 1.156669 H 0.741579 1.898151 0.018227 C -1.178215 -0.923004 -0.795883 O 1.138917 -0.498329 -0.608647 H -0.039844 -0.515370 1.092217 N 2.282373 -0.233475 0.172645 O 3.286888 -0.379661 -0.438366 O 2.107212 0.088282 1.309785 C -2.406150 -1.287064 0.037477 H -1.444948 -0.224212 -1.589491 H -0.777414 -1.819975 -1.274805 C -3.047690 -0.105486 0.755542 H -3.133866 -1.742246 -0.634908 H -2.131903 -2.058057 0.761593 H -3.984003 -0.404546 1.224097 H -2.401988 0.280721 1.545478 H -3.245960 0.711742 0.063378 Rotational constants (GHz): 2.2230500 0.7446600 0.6659000 Vibrational harmonic frequencies (cm-1): i412.5198 45.6733 56.9491 88.7391 98.5261 123.0123 179.8986 231.7283 256.0886 270.7176 307.8843 374.2160 432.3032 453.7454 623.6474 695.1738 729.8639 773.9454 800.8364 850.4507 888.3504 910.8475 940.6885 1015.1189 1080.0635 1099.6748 1150.8955 1159.6719 1175.8499 1241.5789 1269.5055 1295.7160 1332.0748 1381.8078 1382.8385 1421.2429 1430.1727 1458.0128 1475.1617 1494.0329 1501.9786 1512.1164 1605.7087 1789.6263 2955.0357 3026.4477 3056.8903 3063.3707 3067.9467 3099.0589 3115.3685 3132.5884 3149.6752 3170.2306 Zero-point correction (Hartree): 0.157747 2-ONO2-1-pentoxyl_ts1.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95379160 Electronic state : 2-A Cartesian coordinates (Angs): C -0.107439 1.853903 0.283007 C 0.018985 -0.241581 0.274153 O -0.717819 2.122820 -0.751400 H -0.625061 1.842775 1.257442 H 0.987552 1.954926 0.337752 C -1.263312 -0.699443 -0.328641 O 1.083749 -0.555289 -0.540365 H 0.209599 -0.377310 1.332324 N 2.364264 -0.427938 0.034545 O 3.227678 -0.700598 -0.729437 O 2.421699 -0.078927 1.175822 C -2.478382 -0.297109 0.500119 H -1.341356 -0.290211 -1.337108 H -1.219037 -1.791079 -0.422154 C -3.758477 -0.894514 -0.068408 H -2.342454 -0.625733 1.533685 H -2.554306 0.790445 0.508570 H -4.626276 -0.593519 0.515875 H -3.913481 -0.562029 -1.095062 H -3.715733 -1.984280 -0.071485 Rotational constants (GHz): 2.2758500 0.6702600 0.5903400 Vibrational harmonic frequencies (cm-1): i390.0993 61.4649 69.4828 79.1954 108.2781 117.2285 155.0956 214.8056 238.5968 256.2118 284.5825 335.5908 379.6346 484.9567 614.0432 683.4692 730.6485 741.9304 799.3144 833.2123 896.4055 917.0730 934.5198 1048.1450 1075.3271 1115.0792 1148.6291 1152.2663 1184.0348 1243.0038 1267.2122 1289.7918 1334.5931 1356.1661 1393.2245 1417.0735 1430.1923 1464.0562 1475.1252 1495.4287 1505.1947 1509.5428 1632.7020 1789.6533 2938.7231 3013.3641 3027.1142 3055.9206 3063.6161 3103.0425 3113.9571 3134.9987 3142.8707 3181.9194 Zero-point correction (Hartree): 0.157279 2-ONO2-1-pentoxyl_ts1.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95187777 Electronic state : 2-A Cartesian coordinates (Angs): C -0.154767 1.928892 -0.390443 C -0.122220 0.338680 0.986637 O -0.159355 1.329417 -1.468002 H -1.088146 2.332047 0.037031 H 0.773509 2.369355 -0.000647 C -1.543937 -0.004250 1.289165 O 0.519997 -0.698284 0.355659 H 0.479983 0.845354 1.731907 N 1.881948 -0.486775 0.058849 O 2.343785 -1.369267 -0.581091 O 2.386507 0.504877 0.492006 C -2.485156 -0.193857 0.092798 H -1.537481 -0.924819 1.886188 H -1.924923 0.786944 1.936049 C -2.112818 -1.338802 -0.840924 H -3.480049 -0.366254 0.506272 H -2.537785 0.733428 -0.478498 H -2.915016 -1.512778 -1.556723 H -1.208630 -1.110188 -1.400099 H -1.949178 -2.263580 -0.285403 Rotational constants (GHz): 1.8924100 0.9495700 0.8510900 Vibrational harmonic frequencies (cm-1): i379.0819 47.4841 76.8555 85.9315 104.9021 134.3908 222.5047 229.5234 251.4824 266.6667 317.6766 353.2420 398.8724 542.3203 602.8082 651.8766 726.7994 789.9378 803.3297 834.8360 873.0737 909.3603 912.8846 1009.8296 1075.3402 1094.8619 1134.4846 1150.6509 1185.6452 1248.5804 1263.5256 1308.5923 1346.1575 1367.9267 1388.7391 1421.3705 1424.8455 1464.8879 1477.0801 1492.4636 1499.4675 1515.4056 1627.0986 1793.7722 2947.5692 3018.3091 3029.8302 3065.0529 3071.8171 3103.7487 3113.3711 3133.6545 3159.3199 3172.7179 Zero-point correction (Hartree): 0.157747 2-ONO2-1-pentoxyl_ts1.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95312641 Electronic state : 2-A Cartesian coordinates (Angs): C 0.163902 1.924915 0.094881 C -0.046625 0.017944 0.913667 O 0.436140 1.667501 -1.082034 H -0.856933 2.226746 0.382202 H 0.959110 2.209476 0.798874 C -1.507865 -0.278181 0.930904 O 0.609829 -0.825023 0.053796 H 0.480019 0.213438 1.840454 N 2.002822 -0.617214 -0.052621 O 2.489299 -1.270835 -0.910568 O 2.498472 0.139276 0.725856 C -2.174461 -0.275334 -0.444003 H -1.648653 -1.260004 1.401097 H -1.984350 0.450063 1.590429 C -3.666728 -0.554224 -0.333279 H -1.999275 0.685685 -0.929387 H -1.696266 -1.025007 -1.073979 H -4.138416 -0.555229 -1.314290 H -3.851169 -1.525497 0.127790 H -4.163081 0.202751 0.275741 Rotational constants (GHz): 2.1986000 0.7775100 0.6964700 Vibrational harmonic frequencies (cm-1): i384.7335 56.8274 72.2309 88.9441 95.4891 113.1844 191.5580 241.9099 245.5989 270.0040 284.7540 301.7750 412.4119 559.5691 615.7129 655.9614 727.9838 762.8205 795.6849 859.6990 876.2713 903.2798 930.4597 1021.4958 1068.6240 1096.2970 1139.4287 1153.1908 1194.2539 1246.6021 1258.3636 1318.0538 1336.9109 1352.5046 1401.4480 1417.7194 1425.6826 1467.2424 1474.1331 1495.7879 1505.5018 1512.5101 1618.8291 1799.1221 2948.0083 3014.0071 3024.7037 3058.7515 3083.3480 3089.4397 3111.6021 3134.6014 3142.0953 3175.3663 Zero-point correction (Hartree): 0.157530 2-ONO2-1-pentoxyl_ts1.pptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95149258 Electronic state : 2-A Cartesian coordinates (Angs): C -0.888369 2.214096 -0.291970 C 0.200875 0.428272 -0.416115 O -0.548834 2.698235 0.786369 H -0.442246 2.571002 -1.236518 H -1.847219 1.682349 -0.399978 C 1.564586 0.805129 0.052441 O -0.409097 -0.442167 0.460085 H 0.016224 0.210534 -1.461770 N -1.564196 -1.094733 -0.011544 O -2.035655 -1.815395 0.802584 O -1.912021 -0.858557 -1.130277 C 2.644543 -0.210226 -0.345443 H 1.800335 1.781076 -0.373102 H 1.529973 0.935289 1.134684 C 2.429338 -1.604551 0.229615 H 2.703425 -0.262245 -1.434844 H 3.602410 0.184368 -0.003261 H 3.282957 -2.245482 0.014777 H 2.297617 -1.564790 1.311304 H 1.544903 -2.082223 -0.191741 Rotational constants (GHz): 1.3201300 1.0800500 0.6882200 Vibrational harmonic frequencies (cm-1): i383.3866 43.7348 57.2296 71.8026 76.0517 117.1694 151.4006 229.0009 240.0318 262.9378 305.3459 345.2315 433.0665 491.7265 591.1089 664.3965 724.6113 787.8558 798.3690 857.1782 864.2706 895.2083 921.6743 1005.6236 1071.8887 1090.3909 1134.4387 1153.9684 1181.0406 1244.7187 1272.0302 1293.7573 1334.6854 1368.7900 1382.3700 1423.5320 1429.1001 1471.6453 1478.8208 1492.5892 1504.4530 1510.5987 1635.5736 1787.3733 2932.5232 3008.7625 3059.6982 3065.9185 3081.8302 3097.7890 3128.8118 3135.2446 3139.7921 3182.0504 Zero-point correction (Hartree): 0.157260 2-ONO2-1-pentoxyl_ts1.pptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95238557 Electronic state : 2-A Cartesian coordinates (Angs): C 0.771503 2.154293 0.585978 C -0.232029 0.335152 0.299782 O 0.612161 2.762313 -0.470956 H 0.145845 2.379769 1.466876 H 1.717062 1.632936 0.804902 C -1.528331 0.730871 -0.319303 O 0.523498 -0.402533 -0.583595 H -0.178477 -0.007936 1.325180 N 1.634082 -1.079540 -0.042845 O 2.241435 -1.674579 -0.867870 O 1.818703 -0.980826 1.133502 C -2.442079 -0.466446 -0.614294 H -2.019415 1.418288 0.372225 H -1.316476 1.287799 -1.231733 C -2.797393 -1.277191 0.625768 H -3.350892 -0.081161 -1.077474 H -1.960490 -1.106298 -1.354768 H -3.516969 -2.058747 0.388095 H -1.919130 -1.762160 1.054225 H -3.236027 -0.640783 1.396157 Rotational constants (GHz): 1.3432500 1.0053900 0.6834100 Vibrational harmonic frequencies (cm-1): i373.0395 36.7422 45.8160 65.5972 92.0828 108.6661 150.4050 203.1333 232.6693 252.4417 295.2356 369.9915 432.2263 508.1468 586.3583 660.0180 737.5554 759.0318 800.0762 854.3035 880.4016 895.5147 924.0046 1007.4764 1061.3851 1095.4224 1131.4402 1150.8323 1180.5249 1244.8614 1276.1362 1289.8533 1335.7115 1367.3396 1381.0010 1418.2551 1429.8898 1474.8023 1479.8905 1494.0688 1505.1388 1509.5309 1635.7548 1789.5355 2934.7626 3006.7038 3057.2450 3074.2512 3076.2013 3105.3053 3125.3723 3131.4318 3139.5848 3194.2716 Zero-point correction (Hartree): 0.157181 2-ONO2-1-pentoxyl_ts1.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95271827 Electronic state : 2-A Cartesian coordinates (Angs): C 0.661680 2.212949 0.301412 C -0.057077 0.244297 0.469831 O 0.192227 2.617109 -0.760449 H 0.194348 2.482147 1.264466 H 1.706676 1.870576 0.368025 C -1.487339 0.349684 0.072602 O 0.647441 -0.512312 -0.439833 H 0.221799 0.072022 1.502582 N 1.934980 -0.923779 -0.045442 O 2.479278 -1.559109 -0.884547 O 2.306129 -0.600147 1.043249 C -2.244401 -0.971383 0.246502 H -1.945397 1.129454 0.684000 H -1.537559 0.688479 -0.963021 C -3.707233 -0.826202 -0.151348 H -1.765404 -1.739428 -0.362355 H -2.170923 -1.298746 1.285960 H -4.243265 -1.766105 -0.029999 H -4.204273 -0.072963 0.460802 H -3.795254 -0.519380 -1.193728 Rotational constants (GHz): 1.5524100 0.8117600 0.6042200 Vibrational harmonic frequencies (cm-1): i371.8088 53.8246 65.6409 72.3996 78.9704 94.0145 132.1804 219.8989 244.7610 253.6777 276.3014 304.7238 425.0088 513.8795 587.5002 662.0249 729.5868 758.3630 799.6586 853.6317 878.5258 908.7075 922.2082 1027.2555 1061.9939 1100.2174 1133.6337 1156.3348 1192.9222 1244.8479 1275.1221 1301.0678 1329.5358 1355.6213 1384.9678 1415.7231 1426.2719 1474.0312 1479.5787 1497.1927 1504.5346 1511.4086 1637.0934 1788.4498 2934.5933 3008.6396 3058.4255 3063.0678 3076.2733 3096.7927 3124.1405 3134.2947 3140.8719 3184.3974 Zero-point correction (Hartree): 0.157091 2-ONO2-1-pentoxyl_ts1.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95215926 Electronic state : 2-A Cartesian coordinates (Angs): C 0.035046 2.086595 -0.074842 C 0.088057 0.160044 0.770774 O -0.901408 2.082879 -0.873131 H -0.087533 2.525486 0.929791 H 1.076157 1.992835 -0.421573 C -1.339908 -0.247310 0.918375 O 0.768498 -0.662229 -0.099008 H 0.661561 0.447028 1.643207 N 2.172932 -0.553641 -0.087359 O 2.683806 -1.274993 -0.876625 O 2.659258 0.216105 0.686283 C -2.007245 -0.754412 -0.356472 H -1.391429 -1.021578 1.694217 H -1.882157 0.618540 1.305358 C -3.488595 -1.019164 -0.126285 H -1.873767 -0.011944 -1.142573 H -1.510987 -1.667525 -0.686083 H -3.962922 -1.400863 -1.028693 H -3.639964 -1.752603 0.667462 H -4.004848 -0.102510 0.160952 Rotational constants (GHz): 1.9275600 0.7738300 0.6401700 Vibrational harmonic frequencies (cm-1): i379.1901 43.0787 65.9859 75.3325 97.3996 102.8808 151.0006 218.8458 237.5351 256.2329 292.8585 304.2829 373.2195 564.7911 606.9364 686.3404 729.4413 770.2320 798.2814 846.6605 884.0247 903.3656 930.8722 1022.3160 1069.4287 1092.9343 1144.6862 1153.9503 1181.2575 1246.3407 1263.4209 1322.9031 1335.9267 1351.8757 1404.9988 1417.1391 1420.3562 1458.7936 1474.2833 1497.3884 1505.2659 1510.6188 1632.0749 1789.2792 2937.8450 3014.0675 3015.5916 3058.0137 3078.7180 3089.3908 3112.9588 3136.1897 3141.3098 3189.4519 Zero-point correction (Hartree): 0.157213 2-ONO2-1-pentoxyl_ts1.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94921816 Electronic state : 2-A Cartesian coordinates (Angs): C 0.476400 1.803789 0.213250 C 0.102178 -0.125091 -0.557088 O 1.589327 2.073406 -0.240660 H -0.438002 2.185578 -0.270288 H 0.353102 1.471757 1.254863 C 0.640633 -1.102697 0.438595 O -1.219607 -0.248177 -0.963263 H 0.666943 0.037439 -1.465591 N -2.210616 -0.169280 0.035604 O -3.264342 -0.558298 -0.341382 O -1.889946 0.289642 1.090846 C 2.122845 -0.889340 0.750245 H 0.053985 -1.076225 1.355518 H 0.503364 -2.098858 -0.003670 C 3.019382 -0.919661 -0.481714 H 2.254025 0.061304 1.267864 H 2.422143 -1.673426 1.446104 H 4.068258 -0.932459 -0.190553 H 2.829124 -1.808697 -1.086394 H 2.869295 -0.036052 -1.101150 Rotational constants (GHz): 2.1638600 0.7895100 0.6789200 Vibrational harmonic frequencies (cm-1): i379.0091 59.1369 76.0492 109.0681 119.9799 142.1182 175.7069 214.2866 243.0250 291.5155 305.2678 334.9769 426.3111 463.2324 626.1297 641.7135 727.5149 768.4524 811.7576 833.9863 882.3969 900.5703 921.0452 989.5815 1076.7497 1108.4730 1130.6695 1153.4558 1159.3992 1245.9326 1254.5490 1297.1765 1341.2795 1374.5202 1391.1852 1419.9029 1434.0018 1470.1429 1474.7941 1492.7289 1500.6717 1520.3692 1625.3443 1786.5076 2947.0691 3005.5944 3031.4370 3059.0729 3079.9019 3114.5836 3125.1602 3134.0760 3144.7122 3207.6453 Zero-point correction (Hartree): 0.157583 2-ONO2-1-pentoxyl_ts1.tmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94883517 Electronic state : 2-A Cartesian coordinates (Angs): C -0.092055 2.134263 -0.211354 C 0.040365 0.253123 0.726554 O -1.305520 2.342703 -0.247956 H 0.537981 2.600794 0.563086 H 0.440436 1.760527 -1.098451 C -0.853523 -0.655828 -0.058836 O 1.374831 -0.045651 0.944977 H -0.326836 0.613512 1.680326 N 2.138813 -0.484256 -0.154326 O 3.203150 -0.889702 0.174612 O 1.650623 -0.385901 -1.239015 C -2.275478 -0.618994 0.495219 H -0.861085 -0.370348 -1.111487 H -0.450440 -1.673382 -0.013968 C -3.222614 -1.464829 -0.344139 H -2.269441 -0.975738 1.527605 H -2.614781 0.417854 0.511848 H -4.232006 -1.445144 0.063107 H -3.266157 -1.091762 -1.367603 H -2.894203 -2.504523 -0.379786 Rotational constants (GHz): 1.7920900 0.7927700 0.6355700 Vibrational harmonic frequencies (cm-1): i369.8366 51.8485 66.1817 79.7192 109.1637 110.9205 139.3878 189.0810 247.9060 270.6944 310.8841 330.6732 383.7886 456.2274 627.2270 638.3443 729.5285 755.4477 806.3841 840.6855 886.2416 898.5843 936.5756 1021.3584 1074.6685 1093.8960 1142.3187 1153.6332 1180.0877 1248.0082 1264.4838 1299.8308 1335.9593 1367.6690 1397.3034 1415.3843 1426.5077 1467.9533 1482.9256 1496.9579 1504.7666 1510.2548 1632.3294 1786.5917 2950.4550 3029.9500 3040.5466 3059.5606 3063.0898 3097.8030 3110.1516 3132.1077 3142.2804 3183.7705 Zero-point correction (Hartree): 0.157144 2-ONO2-1-pentoxyl_ts1.tmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94190859 Electronic state : 2-A Cartesian coordinates (Angs): C 1.508171 -1.298998 -0.755426 C 0.406418 -0.652642 0.885017 O 2.603060 -1.510785 -0.224086 H 0.799116 -2.123425 -0.938930 H 1.342424 -0.395863 -1.353479 C 0.823664 0.746109 1.233504 O -0.951509 -0.954600 0.837549 H 0.841119 -1.421239 1.511451 N -1.703616 -0.441331 -0.237496 O -2.862760 -0.385773 0.003023 O -1.111458 -0.178607 -1.239419 C 0.219235 1.949528 0.506362 H 0.591460 0.841223 2.301528 H 1.912879 0.762381 1.154141 C 0.809988 2.252182 -0.866278 H -0.867302 1.856813 0.445654 H 0.395662 2.810367 1.152659 H 0.476626 3.229562 -1.212652 H 1.899799 2.267587 -0.819723 H 0.510017 1.522954 -1.613786 Rotational constants (GHz): 1.5132700 1.0656500 0.8364300 Vibrational harmonic frequencies (cm-1): i401.3057 46.4868 52.9965 115.2235 128.0663 146.3591 178.1552 202.1535 235.6203 280.1096 295.1900 359.3074 394.2585 531.7615 598.0776 638.2207 745.6104 775.5759 806.8315 818.5810 873.0283 889.7141 933.7369 989.1870 1069.6972 1086.7072 1138.9978 1143.3436 1167.3768 1243.1155 1262.4418 1307.8160 1366.4283 1387.2829 1392.2200 1420.2005 1429.2297 1457.3681 1469.8048 1499.3536 1503.7917 1519.3764 1612.2572 1785.9923 2955.8915 3016.6787 3067.5303 3070.5149 3076.4162 3092.6611 3102.7407 3133.7494 3165.0180 3192.4424 Zero-point correction (Hartree): 0.157582 2-ONO2-1-pentoxyl_ts1.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94502294 Electronic state : 2-A Cartesian coordinates (Angs): C -0.035559 2.148391 -0.630317 C 0.024773 0.713961 0.878557 O -0.809113 2.973562 -0.136484 H 1.056030 2.295023 -0.585724 H -0.380793 1.444355 -1.399746 C -1.247723 -0.066916 0.758695 O 1.229013 0.027523 0.991768 H 0.046626 1.460824 1.661761 N 1.697112 -0.676111 -0.140043 O 2.441937 -1.551977 0.147124 O 1.337660 -0.289038 -1.208910 C -1.343359 -1.157497 -0.303514 H -1.422362 -0.522362 1.742548 H -2.039950 0.671283 0.615566 C -2.703863 -1.841011 -0.247675 H -1.180628 -0.732020 -1.293552 H -0.561612 -1.904437 -0.147553 H -2.781290 -2.623044 -1.000770 H -2.872389 -2.296394 0.728855 H -3.505006 -1.122584 -0.423541 Rotational constants (GHz): 1.2708000 1.1246700 0.7245700 Vibrational harmonic frequencies (cm-1): i395.7372 52.0843 62.5533 121.6567 124.7054 141.0357 173.1156 191.2437 231.4730 257.0410 302.9267 338.6605 377.0431 548.8446 610.2546 642.2702 741.9679 759.6399 806.2028 860.2246 873.8106 893.0008 927.4387 988.1968 1067.4851 1092.3518 1142.5611 1153.3632 1165.5138 1244.5184 1274.5307 1323.8799 1337.4278 1370.2074 1405.9623 1418.1384 1428.9832 1460.8660 1472.8085 1494.8038 1506.1573 1511.2862 1616.5381 1788.4672 2954.9831 3009.6658 3044.2785 3060.5899 3064.3336 3092.8657 3111.1682 3134.2346 3143.8422 3195.5639 Zero-point correction (Hartree): 0.157450 2-ONO2-1-pentoxyl_ts1.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94857235 Electronic state : 2-A Cartesian coordinates (Angs): C 2.453860 0.430429 0.163382 C 0.638909 -0.343002 -0.559679 O 3.253487 -0.448784 -0.161051 H 2.336627 1.342551 -0.446355 H 2.080801 0.502272 1.194773 C 0.230531 -1.350799 0.465536 O -0.223342 0.671102 -0.951112 H 1.065755 -0.719832 -1.480981 N -0.785859 1.471025 0.061301 O -1.739622 2.067488 -0.312620 O -0.242373 1.472403 1.124380 C -0.981526 -2.195670 0.040394 H 1.104814 -1.989584 0.597887 H 0.027228 -0.875092 1.424167 C -2.296907 -1.424381 0.024414 H -0.792345 -2.639596 -0.938998 H -1.055853 -3.023714 0.746860 H -3.137240 -2.098711 -0.133153 H -2.457990 -0.912951 0.975788 H -2.325179 -0.679640 -0.770145 Rotational constants (GHz): 1.5284900 1.0731600 0.7259300 Vibrational harmonic frequencies (cm-1): i362.2544 39.0652 59.1112 69.2257 84.2579 130.2204 152.8704 214.9800 247.1634 284.0150 309.5007 345.3292 440.6567 516.9935 607.6800 614.0487 725.5146 780.7247 806.7086 857.3862 861.3311 894.5893 919.4040 971.1136 1065.0690 1092.3578 1130.8683 1155.4864 1177.8467 1244.3696 1269.2778 1291.3399 1348.5293 1371.0184 1386.4354 1420.5631 1430.9978 1476.9342 1485.9752 1492.5663 1504.9352 1521.2895 1629.1834 1785.3750 2944.4375 3035.6164 3058.4438 3064.5975 3084.5859 3100.9483 3129.0837 3135.0542 3143.8154 3194.4281 Zero-point correction (Hartree): 0.157429 2-ONO2-1-pentoxyl_ts1.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94862966 Electronic state : 2-A Cartesian coordinates (Angs): C 2.459909 0.351228 -0.103852 C 0.507135 -0.337139 -0.489213 O 3.101660 -0.699696 -0.105539 H 2.431587 0.997483 -0.997438 H 2.165896 0.833082 0.839494 C 0.141811 -1.148134 0.714260 O -0.318182 0.688441 -0.927283 H 0.794404 -0.864693 -1.389498 N -0.762906 1.624090 0.024613 O -1.664702 2.281081 -0.376895 O -0.189325 1.658936 1.071213 C -1.332863 -1.573030 0.711050 H 0.792790 -2.022839 0.683811 H 0.371556 -0.608769 1.631056 C -1.724960 -2.379579 -0.520633 H -1.508212 -2.159481 1.613308 H -1.970090 -0.689316 0.794846 H -2.751881 -2.732612 -0.444429 H -1.649992 -1.781633 -1.429406 H -1.077523 -3.250022 -0.635677 Rotational constants (GHz): 1.3090600 1.1353300 0.7222600 Vibrational harmonic frequencies (cm-1): i356.0245 33.3549 53.1186 59.3120 105.1393 110.0691 138.2949 202.2814 229.1390 289.6291 304.6055 374.2905 434.9349 535.0045 602.6181 614.6649 738.1702 760.3535 810.0182 839.7659 878.5830 892.6748 910.1349 971.1110 1052.4283 1094.9222 1137.8151 1154.4060 1177.8669 1245.9457 1262.8346 1287.8984 1345.3380 1365.7626 1384.8052 1420.9871 1427.4148 1481.8406 1488.9316 1493.1899 1506.0377 1512.0773 1633.7240 1784.1981 2946.9517 3035.9810 3059.5076 3064.0914 3088.7023 3103.7788 3130.4064 3137.3237 3142.0689 3200.0571 Zero-point correction (Hartree): 0.157318 2-ONO2-1-pentoxyl_ts1.tmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94873362 Electronic state : 2-A Cartesian coordinates (Angs): C -1.528977 -1.875637 -0.318699 C -0.193764 -0.567513 0.645050 O -1.150814 -2.971800 0.096182 H -2.393701 -1.364424 0.138261 H -1.250491 -1.523542 -1.321798 C 1.044701 -0.598536 -0.188891 O -0.781161 0.651419 0.955968 H -0.183698 -1.122091 1.574916 N -1.129508 1.490430 -0.119454 O -1.328412 2.607496 0.223576 O -1.207330 0.990329 -1.201306 C 2.178275 0.224094 0.438217 H 1.334704 -1.648225 -0.261846 H 0.848916 -0.245069 -1.200777 C 3.454291 0.121928 -0.386418 H 1.868109 1.267986 0.517899 H 2.359326 -0.126233 1.456249 H 4.256654 0.709284 0.057033 H 3.790717 -0.912923 -0.453858 H 3.290601 0.486665 -1.400813 Rotational constants (GHz): 1.1885000 1.0884400 0.6566600 Vibrational harmonic frequencies (cm-1): i363.1841 37.9818 48.8280 52.6175 86.7392 128.2790 131.4980 199.4881 237.8683 263.0968 303.1218 334.7818 440.0447 524.8369 607.9734 616.7252 724.3203 755.6165 809.5194 853.4227 886.5483 896.0485 926.7336 979.8441 1059.4144 1103.3769 1136.9407 1164.1984 1177.1598 1244.5642 1269.2157 1303.0688 1331.0225 1368.7333 1386.9327 1415.2596 1428.6343 1477.5807 1487.6945 1497.0926 1504.4638 1512.5394 1629.1652 1784.0426 2943.6571 3036.1060 3059.2516 3064.1601 3082.8701 3093.3732 3128.4346 3136.1263 3141.3270 3196.6908 Zero-point correction (Hartree): 0.157214 2-ONO2-1-pentoxyl_ts1.tpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95306321 Electronic state : 2-A Cartesian coordinates (Angs): C -0.394803 1.633964 -0.754339 C -0.058187 -0.327057 -0.021700 O -1.306304 2.099747 -0.073698 H 0.653634 1.899725 -0.544131 H -0.588177 1.226702 -1.761704 C -1.104229 -1.200165 -0.628565 O 1.188327 -0.669580 -0.499269 H -0.087254 -0.068539 1.027647 N 2.296122 -0.177059 0.228087 O 3.326722 -0.476215 -0.276233 O 2.068326 0.448598 1.217061 C -2.535295 -0.726359 -0.375970 H -0.907918 -1.292585 -1.698331 H -0.971742 -2.202304 -0.200099 C -2.850714 -0.524555 1.100720 H -2.712581 0.205150 -0.912731 H -3.203675 -1.475363 -0.801556 H -3.912580 -0.331961 1.243527 H -2.589067 -1.409337 1.684759 H -2.310693 0.332567 1.502243 Rotational constants (GHz): 2.1589200 0.7433700 0.6581800 Vibrational harmonic frequencies (cm-1): i354.4183 58.3931 65.8499 87.6868 113.9654 124.2666 181.9923 201.7680 255.4200 279.8763 307.3936 340.4463 393.1831 462.0878 639.1253 656.5562 726.6910 767.5338 796.7354 829.1398 886.1896 904.7552 922.5377 1017.5561 1084.5559 1108.5944 1139.0258 1156.4643 1170.7628 1247.1431 1257.6457 1295.7293 1331.7468 1372.4580 1382.4496 1418.3321 1430.9818 1472.1055 1479.0420 1493.7787 1502.6507 1518.7451 1631.8118 1792.4320 2938.2045 3009.4943 3009.5510 3057.5921 3079.8137 3095.1412 3117.1513 3134.7368 3143.6794 3217.3399 Zero-point correction (Hartree): 0.157440 2-ONO2-1-pentoxyl_ts1.tppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95152543 Electronic state : 2-A Cartesian coordinates (Angs): C -0.476343 1.765427 -0.544268 C -0.043787 0.238843 0.783321 O -1.615449 2.128499 -0.223967 H 0.400121 2.355219 -0.240702 H -0.323772 1.112149 -1.418266 C -1.320707 -0.397555 1.230105 O 0.771048 -0.661032 0.126961 H 0.482846 0.877889 1.480538 N 2.104964 -0.255823 -0.085644 O 2.731487 -1.071567 -0.674598 O 2.427587 0.812433 0.337869 C -1.908526 -1.466035 0.307903 H -1.127825 -0.839654 2.213679 H -2.032249 0.415993 1.377207 C -2.207740 -0.983849 -1.107155 H -1.236005 -2.323927 0.271847 H -2.828959 -1.814926 0.776992 H -2.800929 -1.723113 -1.643152 H -2.754058 -0.040984 -1.094560 H -1.288676 -0.835539 -1.673627 Rotational constants (GHz): 1.8017000 0.9041700 0.7303700 Vibrational harmonic frequencies (cm-1): i374.4326 54.6611 66.3448 74.2097 112.8361 137.3225 175.9973 212.8632 265.2918 298.2860 325.5807 345.4213 370.1696 545.3844 606.0642 670.8512 745.1014 784.5294 800.1688 843.9508 879.4053 908.4834 950.2042 1006.8117 1068.6337 1091.2817 1129.8409 1165.5264 1179.7448 1245.5391 1268.5968 1301.7163 1347.9453 1384.1011 1392.5476 1420.9844 1421.9301 1459.4002 1469.9533 1498.3034 1503.3850 1518.5765 1615.4486 1790.0795 2957.5193 3032.8737 3035.6961 3069.5333 3074.6506 3101.4611 3115.4859 3138.7737 3146.1799 3191.3500 Zero-point correction (Hartree): 0.157916 2-ONO2-1-pentoxyl_ts1.tppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95217505 Electronic state : 2-A Cartesian coordinates (Angs): C -0.591608 1.683274 -0.851064 C -0.068442 0.340160 0.705460 O -1.522765 2.330089 -0.375919 H 0.428080 2.097492 -0.883191 H -0.778577 0.830654 -1.526405 C -1.364155 -0.226726 1.182488 O 0.763528 -0.608464 0.148544 H 0.444610 1.072277 1.313682 N 2.118607 -0.239512 -0.004303 O 2.758145 -1.098936 -0.512291 O 2.441622 0.842676 0.379983 C -2.320941 -0.791896 0.128517 H -1.127611 -1.006470 1.916702 H -1.861241 0.584821 1.713428 C -1.772353 -1.960821 -0.681107 H -3.215671 -1.114660 0.662398 H -2.635445 0.020458 -0.527082 H -2.555414 -2.390627 -1.304136 H -0.956766 -1.656652 -1.335344 H -1.391468 -2.747578 -0.028236 Rotational constants (GHz): 1.6852200 0.9193000 0.6966100 Vibrational harmonic frequencies (cm-1): i347.2697 56.2663 73.2121 83.4891 104.1534 118.8689 179.8858 221.2856 261.2438 284.3713 317.9634 341.7840 359.7930 530.4609 588.8597 646.7705 723.9078 795.8665 797.9944 834.6161 864.4620 902.1333 908.1549 1012.6928 1073.1409 1091.2329 1135.3944 1149.3826 1178.5377 1251.2472 1263.7707 1309.5818 1347.5827 1369.8417 1391.1591 1417.5951 1424.9857 1453.0669 1485.6621 1501.0942 1509.0493 1517.5747 1640.4189 1789.9496 2945.6155 3018.0653 3022.7967 3065.2192 3077.1064 3111.9714 3120.3766 3134.5965 3145.2233 3209.0805 Zero-point correction (Hartree): 0.157555 2-ONO2-1-pentoxyl_ts1.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17945567 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08064814 T1 diagnostic: 0.028349 E(MP2/Aug-CC-pVTZ) (Hartree): -551.02789197 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05198406 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.04960327 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06824289 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.03883404 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01402671 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95408181 Electronic state : 2-A Cartesian coordinates (Angs): C -0.097393 1.873748 -0.590965 C 0.086387 0.186501 0.656966 O -1.110858 2.437447 -0.176134 H 0.903881 2.241552 -0.321015 H -0.138951 1.218780 -1.477928 C -1.309044 -0.296072 0.851003 O 0.851496 -0.729926 -0.034119 H 0.606119 0.680627 1.466797 N 2.243885 -0.506521 -0.036845 O 2.826032 -1.324860 -0.666782 O 2.649911 0.436554 0.571498 C -2.043315 -0.696909 -0.426813 H -1.275437 -1.149793 1.539109 H -1.849619 0.508063 1.351469 C -3.427326 -1.248114 -0.112135 H -2.135502 0.182547 -1.065113 H -1.459313 -1.441075 -0.970083 H -3.958663 -1.518895 -1.022877 H -3.361808 -2.137786 0.515510 H -4.026404 -0.507024 0.418009 Rotational constants (GHz): 1.8798400 0.7715600 0.6068800 Vibrational harmonic frequencies (cm-1): i359.8948 53.3952 63.0458 82.0280 89.8902 109.1377 161.2669 217.0954 248.9372 265.9834 303.1554 322.8146 344.5865 548.4343 596.8866 652.8107 733.6175 764.3078 797.8065 854.5730 875.2986 905.2482 924.4613 1025.7790 1069.8162 1088.6007 1141.5924 1156.5753 1180.6748 1250.3290 1271.1577 1320.4723 1339.2812 1349.1147 1401.8960 1415.5461 1418.2092 1455.6473 1485.6534 1495.9954 1505.2770 1509.2689 1634.6356 1789.5282 2944.5397 3020.3568 3021.6738 3060.5132 3074.2219 3105.9207 3117.4745 3134.8451 3140.8138 3204.5271 Zero-point correction (Hartree): 0.157295 2-ONO2-1-pentoxyl_ts1.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95274104 Electronic state : 2-A Cartesian coordinates (Angs): C 0.519127 2.303948 -0.361119 C -0.251024 0.415329 0.134267 O -0.202856 3.099507 0.237282 H 1.514113 2.037538 0.031818 H 0.358976 2.087462 -1.430905 C -1.648717 0.439846 -0.378620 O 0.540137 -0.473092 -0.561535 H -0.057553 0.460568 1.197881 N 1.750269 -0.859706 0.056998 O 2.387521 -1.586062 -0.630151 O 1.970802 -0.432325 1.148511 C -2.546208 -0.615389 0.284860 H -2.041983 1.438230 -0.184155 H -1.629030 0.292273 -1.460496 C -2.066623 -2.046962 0.083172 H -2.621685 -0.393920 1.351123 H -3.549190 -0.498701 -0.127991 H -2.788766 -2.756835 0.483193 H -1.924304 -2.267357 -0.975441 H -1.116632 -2.226176 0.587763 Rotational constants (GHz): 1.2514800 1.0965200 0.6557900 Vibrational harmonic frequencies (cm-1): i349.4452 41.9469 56.4602 62.6736 88.7659 103.9044 155.1253 210.8963 249.7564 281.2713 315.0749 344.7287 393.4041 493.4345 603.6184 639.8230 723.4282 785.9111 794.4541 859.1735 866.9028 892.1274 916.9505 1005.4617 1069.2809 1091.1706 1136.1905 1155.2926 1181.2595 1247.6341 1270.9346 1291.6712 1336.1311 1367.5192 1381.8783 1421.3222 1428.8276 1478.9766 1483.2079 1492.0733 1503.4693 1510.4169 1634.2835 1790.8513 2936.1264 3005.6128 3062.1549 3066.4935 3070.0600 3101.4259 3124.2681 3131.7958 3139.9396 3205.9869 Zero-point correction (Hartree): 0.157197 2-ONO2-1-pentoxyl_ts1.tptp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95323711 Electronic state : 2-A Cartesian coordinates (Angs): C 0.366182 2.322000 -0.155122 C -0.239421 0.313312 0.053509 O -0.552276 2.967704 0.345637 H 1.294448 2.129011 0.407345 H 0.438603 2.192467 -1.248073 C -1.570721 0.276441 -0.610712 O 0.690416 -0.431468 -0.639318 H -0.152128 0.259920 1.129416 N 1.878019 -0.758195 0.051778 O 2.637060 -1.362800 -0.629237 O 1.967164 -0.405000 1.187655 C -2.228464 -1.110321 -0.560582 H -2.190577 1.017080 -0.104221 H -1.460170 0.598545 -1.648041 C -2.445034 -1.621251 0.858370 H -3.185530 -1.039551 -1.078350 H -1.618589 -1.817377 -1.124730 H -2.998386 -2.558724 0.854085 H -1.498445 -1.803057 1.369001 H -3.009532 -0.899514 1.450454 Rotational constants (GHz): 1.3033600 0.9908400 0.6627600 Vibrational harmonic frequencies (cm-1): i343.6090 35.9603 55.6456 68.3836 76.5776 104.7473 148.3308 197.1321 224.2538 275.3898 331.0161 341.7939 401.9037 510.7769 593.5103 635.3295 734.4569 763.2024 796.8825 850.5077 879.6483 894.9685 920.7883 1008.3229 1059.1673 1096.7494 1137.1943 1152.7653 1176.0162 1247.7786 1273.0441 1288.7414 1334.1698 1365.2810 1380.7009 1417.6667 1428.9030 1477.3395 1485.4780 1495.8845 1505.4802 1509.2681 1637.3439 1791.1444 2937.3790 3006.5441 3059.8469 3069.9232 3074.0352 3104.3864 3123.3533 3131.3038 3140.8668 3218.8265 Zero-point correction (Hartree): 0.157139 2-ONO2-1-pentoxyl_ts1.tptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.17950004 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08091476 T1 diagnostic: 0.028406 E(MP2/Aug-CC-pVTZ) (Hartree): -551.02791895 E(MP3/Aug-CC-pVTZ) (Hartree): -551.05216731 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.04953841 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.06837243 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.04064427 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01596047 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95363545 Electronic state : 2-A Cartesian coordinates (Angs): C 0.586743 2.193637 -0.428003 C -0.044495 0.290040 0.228743 O -0.179379 2.976656 0.129528 H 1.602682 2.021153 -0.036851 H 0.423563 1.889459 -1.475650 C -1.473885 0.229345 -0.175169 O 0.717362 -0.617579 -0.475091 H 0.228035 0.400674 1.269811 N 2.003062 -0.894801 0.039199 O 2.600642 -1.656906 -0.644760 O 2.316106 -0.354695 1.055550 C -2.182706 -1.021729 0.357680 H -1.952213 1.132680 0.205465 H -1.542649 0.258119 -1.265346 C -3.648218 -1.044589 -0.055617 H -1.673863 -1.911388 -0.016507 H -2.101356 -1.042584 1.446312 H -4.150982 -1.931149 0.327368 H -4.172579 -0.167787 0.325108 H -3.744551 -1.045602 -1.141721 Rotational constants (GHz): 1.4452600 0.8242900 0.5753600 Vibrational harmonic frequencies (cm-1): i342.5734 57.7905 61.2047 66.2771 78.5354 85.9676 130.7695 209.8177 241.2955 248.5168 301.4590 332.5469 374.5324 508.7755 602.1034 633.9084 728.0463 756.4621 796.9048 851.8206 875.1785 904.4278 921.3854 1027.3249 1060.9758 1101.6467 1135.8264 1157.3253 1189.6774 1248.6980 1273.1363 1302.5891 1329.5409 1356.8284 1382.9364 1414.5729 1426.5876 1477.1140 1485.9969 1496.8472 1503.2354 1510.9384 1637.9136 1791.4840 2938.9244 3009.5071 3058.9377 3063.4712 3069.9571 3096.4220 3122.7038 3134.7991 3141.3413 3207.0232 Zero-point correction (Hartree): 0.157016 2-ONO2-1-pentoxyl_ts1.ttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95296410 Electronic state : 2-A Cartesian coordinates (Angs): C 0.015209 1.877284 0.414922 C -0.032656 -0.140707 -0.153812 O 1.127699 2.291792 0.087324 H -0.872576 2.105689 -0.195646 H -0.187503 1.576505 1.456243 C 1.237075 -0.712451 0.381092 O -1.135187 -0.642362 0.505617 H -0.165648 -0.006963 -1.219789 N -2.388970 -0.412116 -0.102428 O -3.283671 -0.839968 0.546685 O -2.394378 0.154784 -1.152209 C 2.409723 -0.476789 -0.565490 H 1.450472 -0.277803 1.361650 H 1.089032 -1.785906 0.541478 C 3.713427 -0.993770 0.026494 H 2.205815 -0.978373 -1.514150 H 2.489151 0.590214 -0.772694 H 4.543519 -0.842384 -0.661263 H 3.948078 -0.471446 0.954345 H 3.650089 -2.060098 0.248249 Rotational constants (GHz): 2.1741800 0.6731600 0.5702400 Vibrational harmonic frequencies (cm-1): i382.7967 54.3333 63.1056 70.4336 80.9002 110.5339 144.7410 200.3134 251.2112 276.1769 297.3722 319.3992 351.6197 464.4407 649.8856 660.1018 728.2716 737.0792 796.8327 829.8700 894.1476 899.8695 933.0624 1057.1785 1077.9726 1107.6761 1152.1398 1158.8565 1168.4462 1251.0720 1260.5855 1293.1834 1333.4085 1357.5966 1393.9291 1416.7464 1429.0628 1472.5199 1483.1009 1497.5674 1505.3266 1510.9222 1630.6387 1791.2179 2941.2461 3016.9629 3034.7751 3059.8008 3062.7453 3077.0599 3113.6120 3134.4331 3142.1584 3198.3209 Zero-point correction (Hartree): 0.157066 2-ONO2-1-pentoxyl_ts1.ttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95076162 Electronic state : 2-A Cartesian coordinates (Angs): C 0.546711 -1.614388 -0.606560 C -0.071344 -0.061311 0.710565 O 1.431947 -2.198174 0.013195 H -0.477631 -2.017111 -0.644771 H 0.791282 -0.864549 -1.378933 C 1.160430 0.695680 1.069782 O -0.955376 0.709735 -0.014018 H -0.534906 -0.713922 1.437114 N -2.279437 0.230689 -0.108002 O -2.958008 0.929524 -0.783989 O -2.544784 -0.772261 0.481050 C 1.893160 1.377788 -0.100700 H 0.861194 1.441731 1.814278 H 1.821136 -0.010999 1.573780 C 3.130401 0.610827 -0.556518 H 1.202891 1.516946 -0.934044 H 2.189208 2.379179 0.209926 H 3.594023 1.098193 -1.413281 H 3.867752 0.571716 0.246095 H 2.894726 -0.418161 -0.823472 Rotational constants (GHz): 2.0534600 0.7816600 0.6467100 Vibrational harmonic frequencies (cm-1): i341.3447 59.4595 69.7764 84.2607 113.1461 129.3789 176.8921 187.4346 244.1069 277.9597 281.3018 336.6558 391.4660 509.4021 599.3834 651.3228 730.5521 794.3640 795.8233 830.6069 883.7444 910.5243 916.0479 1017.3513 1071.4414 1101.3997 1128.0951 1147.6108 1180.4619 1252.2625 1264.4674 1297.4811 1340.5830 1368.6310 1391.8946 1417.6149 1425.0795 1460.7376 1489.1748 1499.1249 1505.5365 1518.1030 1643.8022 1790.2362 2942.3367 3014.8035 3030.7890 3066.2576 3077.6572 3108.8501 3109.9321 3133.5457 3151.4777 3213.1479 Zero-point correction (Hartree): 0.157498 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.2-ONO2-1-pentoxyl.15Hshift.dudtp 1.151e+42 0.00 0.00 1.151e+42 22.7 TS.2-ONO2-1-pentoxyl.15Hshift.dddtt 1.275e+42 0.28 0.28 7.906e+41 15.6 TS.2-ONO2-1-pentoxyl.15Hshift.dddpp 1.235e+42 0.27 0.27 7.879e+41 15.5 TS.2-ONO2-1-pentoxyl.15Hshift.dddpt 1.178e+42 0.43 0.43 5.690e+41 11.2 TS.2-ONO2-1-pentoxyl.15Hshift.dddtm 1.146e+42 0.43 0.43 5.575e+41 11 TS.2-ONO2-1-pentoxyl.15Hshift.udupm 1.288e+42 0.55 0.55 5.101e+41 10 TS.2-ONO2-1-pentoxyl.15Hshift.duupp 9.516e+41 0.50 0.50 4.100e+41 8.07 TS.2-ONO2-1-pentoxyl.15Hshift.uddpp 1.052e+42 0.75 0.75 2.965e+41 5.84 TS.2-ONO2-1-pentoxyl.15Hshift.dddmm 1.192e+42 3.21 3.21 5.310e+39 0.105 TS.2-ONO2-1-pentoxyl.15Hshift.uudpp 9.501e+41 3.46 3.46 2.757e+39 0.0543 TS.2-ONO2-1-pentoxyl.15Hshift.uddmt 2.167e+42 6.49 6.49 3.770e+37 0.000742 TS.2-ONO2-1-pentoxyl.15Hshift.dudpt 8.531e+41 7.32 7.32 3.677e+36 7.24e-05 Total 5.081e+42 100 TS.2-ONO2-1-pentoxyl.15Hshift.dddmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95574226 Electronic state : 2-A Cartesian coordinates (Angs): C -2.224639 -0.442061 -0.463678 C -0.758110 -0.820928 -0.437276 C -0.292144 1.485250 0.431680 O -1.623843 1.853675 0.254494 C 0.056351 0.450578 -0.646781 H -2.213761 0.711572 -0.018576 H 0.321999 2.378603 0.270245 H -0.101212 1.094491 1.432220 O 1.467561 0.243716 -0.863700 H -0.218399 0.893051 -1.605246 H -0.505012 -1.273343 0.520105 H -0.523456 -1.537683 -1.228359 C -3.148466 -1.278952 0.383994 H -2.593495 -0.274861 -1.475621 H -2.823185 -1.284530 1.424146 H -3.149339 -2.314615 0.032437 H -4.171690 -0.911021 0.343481 N 2.206587 -0.318104 0.158161 O 1.660595 -0.525699 1.206076 O 3.337374 -0.523975 -0.148069 Rotational constants (GHz): 2.4479500 0.7634900 0.6784200 Vibrational harmonic frequencies (cm-1): i1330.4583 59.8117 78.4305 114.4877 129.9341 188.7989 210.2833 251.7599 321.2114 371.1045 403.4474 437.3297 465.2859 568.0119 686.1540 781.2882 782.2224 820.6425 881.6948 917.8188 928.9343 943.8874 995.1847 1057.2130 1091.5737 1096.6595 1132.2706 1151.9500 1182.5398 1207.7760 1258.5255 1283.2289 1314.3982 1335.2977 1373.8631 1383.4554 1391.2633 1409.9338 1422.4319 1486.8540 1488.5820 1494.2153 1502.1998 1568.7069 1757.3031 3030.3154 3046.2058 3060.6118 3092.9937 3101.6332 3107.9362 3115.7658 3137.0327 3150.6029 Zero-point correction (Hartree): 0.156216 TS.2-ONO2-1-pentoxyl.15Hshift.dddpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96043579 Electronic state : 2-A Cartesian coordinates (Angs): C 2.095987 -0.703502 0.353765 C 0.707668 -0.768417 -0.241901 C 0.657857 1.719503 -0.200437 O 1.895727 1.762899 0.425949 C -0.088277 0.446597 0.210611 H 2.307249 0.506932 0.395409 H 0.084187 2.588888 0.138388 H 0.734385 1.757051 -1.293634 O -1.358305 0.538596 -0.457916 H -0.243726 0.443731 1.288317 H 0.761172 -0.751852 -1.333407 H 0.196134 -1.685165 0.058690 C 3.194737 -1.370057 -0.434673 H 2.104344 -0.960935 1.412819 H 3.247197 -0.968006 -1.446372 H 3.003415 -2.443834 -0.514645 H 4.164718 -1.238012 0.040336 N -2.348298 -0.294683 0.028844 O -2.086222 -0.980130 0.977364 O -3.367303 -0.212711 -0.579398 Rotational constants (GHz): 2.4093500 0.7315800 0.6190100 Vibrational harmonic frequencies (cm-1): i1273.9069 67.1689 76.9285 105.0673 140.6297 172.5995 204.8506 258.0400 333.6625 353.6600 419.4304 445.7736 473.2727 572.7368 708.1533 746.5290 780.4995 820.4564 885.3574 918.1167 938.2042 957.4118 1009.9917 1052.6965 1101.5601 1112.6750 1136.5106 1153.2542 1175.9428 1206.0033 1263.6865 1282.2811 1317.9349 1326.6881 1372.6367 1378.9800 1384.0203 1410.5139 1426.7291 1482.1096 1489.5805 1494.3339 1498.7329 1582.2027 1759.8806 3013.7641 3046.9610 3056.2976 3061.1819 3097.1705 3107.8577 3116.9716 3127.4075 3149.6953 Zero-point correction (Hartree): 0.156225 TS.2-ONO2-1-pentoxyl.15Hshift.dddpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96038470 Electronic state : 2-A Cartesian coordinates (Angs): C -2.151181 -0.636930 0.628194 C -0.668731 -0.510000 0.911552 C -0.755069 1.753185 -0.127092 O -2.085617 1.570538 -0.477955 C -0.031523 0.404907 -0.128669 H -2.425766 0.471422 0.173573 H -0.300390 2.398998 -0.886177 H -0.636200 2.231413 0.852339 O 1.332412 0.718840 0.201555 H -0.069321 -0.029605 -1.125626 H -0.493646 -0.067565 1.893317 H -0.186155 -1.489759 0.885904 C -2.534749 -1.632917 -0.440152 H -2.757511 -0.714544 1.528332 H -2.321277 -2.649608 -0.100861 H -1.973154 -1.464718 -1.358817 H -3.595329 -1.572665 -0.676792 N 2.258128 -0.262679 -0.100642 O 3.365049 0.023810 0.227403 O 1.863078 -1.256199 -0.643966 Rotational constants (GHz): 2.3074900 0.8048900 0.6611200 Vibrational harmonic frequencies (cm-1): i1274.5826 71.9514 83.6121 88.9150 135.0589 176.1186 194.7837 264.0782 333.1475 342.4988 427.2178 453.4969 487.9492 621.3312 726.8051 746.5329 820.0048 859.2924 874.2460 903.9469 930.5696 955.9612 1016.0067 1040.2733 1090.0459 1108.0220 1142.6515 1160.0605 1176.2886 1199.9913 1232.0976 1285.2029 1309.6484 1325.4988 1359.3808 1377.6315 1384.7226 1413.9855 1426.6664 1479.7235 1486.7079 1495.5451 1498.2695 1573.1237 1759.6606 3014.5914 3052.5524 3060.8445 3063.1254 3109.1641 3117.2202 3126.6931 3135.0591 3149.4930 Zero-point correction (Hartree): 0.156436 TS.2-ONO2-1-pentoxyl.15Hshift.dddtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96027061 Electronic state : 2-A Cartesian coordinates (Angs): C 2.477335 -0.435181 -0.366549 C 1.097817 -0.959525 -0.707080 C 0.263417 1.377182 -0.491772 O 1.512335 1.811872 -0.068619 C 0.042312 -0.073128 -0.055455 H 2.285047 0.784840 -0.305043 H -0.482199 2.017330 -0.008617 H 0.136227 1.443524 -1.579704 O -1.220840 -0.566835 -0.533415 H 0.073030 -0.144548 1.030016 H 0.930061 -0.950337 -1.784500 H 0.972454 -1.987547 -0.357576 C 3.022733 -0.834053 0.983495 H 3.194798 -0.553498 -1.175675 H 3.213588 -1.909988 1.011554 H 2.318043 -0.598020 1.780680 H 3.958061 -0.321605 1.200198 N -2.331271 -0.185630 0.201734 O -2.153242 0.485742 1.178705 O -3.350991 -0.597343 -0.251583 Rotational constants (GHz): 2.6243200 0.7207900 0.6608200 Vibrational harmonic frequencies (cm-1): i1381.3217 69.2687 71.6707 119.6840 134.8944 165.6360 195.2197 257.2269 316.0034 377.8965 412.8341 456.1095 484.8296 617.1346 724.0519 742.3119 820.2234 849.9771 873.0788 903.7357 926.2685 956.7679 1013.6612 1053.4904 1077.8014 1106.6889 1136.8980 1165.4478 1174.0433 1201.4243 1230.6621 1285.7127 1309.7205 1328.8712 1354.6619 1373.6760 1382.8535 1412.5254 1423.9761 1480.1342 1486.9175 1495.4256 1497.6875 1565.1486 1761.3016 3009.6420 3050.1771 3058.5994 3065.3265 3108.5623 3116.8288 3127.8349 3134.4364 3149.5640 Zero-point correction (Hartree): 0.156315 TS.2-ONO2-1-pentoxyl.15Hshift.dddtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96028643 Electronic state : 2-A Cartesian coordinates (Angs): C 2.385185 -0.286054 0.511846 C 1.113168 -0.985979 0.088529 C 0.229087 1.231069 -0.611748 O 1.363012 1.869845 -0.128524 C -0.057870 -0.023743 0.218992 H 2.165167 0.884245 0.177784 H -0.607178 1.930363 -0.508933 H 0.321820 0.940299 -1.665957 O -1.199192 -0.729411 -0.297901 H -0.234488 0.249096 1.258189 H 1.184179 -1.306211 -0.953460 H 0.927688 -1.875063 0.695643 C 3.657407 -0.755699 -0.146246 H 2.465062 -0.187838 1.594228 H 3.584289 -0.682820 -1.231288 H 3.847874 -1.803590 0.102723 H 4.515838 -0.173188 0.181829 N -2.434955 -0.216405 0.060526 O -3.342904 -0.817371 -0.418518 O -2.456843 0.734684 0.789608 Rotational constants (GHz): 2.9790000 0.6749100 0.5932100 Vibrational harmonic frequencies (cm-1): i1364.1500 64.6630 74.7292 106.7429 127.2622 184.7863 214.6611 260.8119 296.2055 383.4082 404.8877 439.5090 482.2543 565.2015 707.3332 744.6319 782.7482 820.1103 884.7857 915.8867 929.9915 957.9689 1006.6311 1065.8492 1094.6834 1108.3219 1134.3647 1159.4451 1175.8891 1209.3492 1267.3500 1284.6058 1309.2294 1327.4500 1358.9751 1380.8496 1383.2569 1410.5118 1423.1352 1483.2066 1488.5591 1493.9122 1498.2300 1574.9532 1761.5245 3008.2248 3045.7198 3056.5268 3064.8814 3095.2355 3107.4209 3116.7498 3127.5183 3149.9009 Zero-point correction (Hartree): 0.156102 TS.2-ONO2-1-pentoxyl.15Hshift.dudpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94946207 Electronic state : 2-A Cartesian coordinates (Angs): C 1.979540 -0.123238 -0.041571 C 1.029906 0.152982 -1.201628 C 0.153646 1.874494 0.437821 O 0.490689 1.071389 1.514908 C -0.147606 1.069327 -0.822499 H 1.342231 0.236952 0.945300 H -0.743388 2.437311 0.717806 H 0.944803 2.596353 0.189225 O -1.451557 0.438872 -0.744906 H -0.348400 1.767747 -1.633675 H 1.574798 0.652657 -2.004084 H 0.642657 -0.778913 -1.609050 C 2.437027 -1.547720 0.138685 H 2.807526 0.586379 -0.018039 H 3.025698 -1.861359 -0.728654 H 1.587574 -2.221325 0.229232 H 3.066423 -1.654269 1.020248 N -1.628681 -0.679006 0.053311 O -2.777804 -0.918047 0.251211 O -0.663108 -1.287660 0.410495 Rotational constants (GHz): 1.8677800 1.0955200 0.9146700 Vibrational harmonic frequencies (cm-1): i1292.6625 33.8436 101.1971 132.3513 166.5461 203.4849 224.4296 258.5629 344.1108 358.9234 384.3053 485.9568 550.3250 579.0678 699.2312 766.9778 802.7534 814.7791 842.0507 901.7137 919.8315 934.2961 990.3607 1026.7503 1074.9682 1089.6540 1133.8606 1147.2758 1165.9969 1221.6517 1275.3129 1305.4144 1321.1795 1341.3226 1377.2605 1377.5289 1384.8237 1408.2128 1429.4361 1471.4206 1487.8401 1490.0488 1498.1047 1608.7829 1762.1495 2990.9723 3044.4536 3057.8331 3072.5327 3093.0326 3116.3758 3121.6382 3136.8139 3161.6302 Zero-point correction (Hartree): 0.156486 TS.2-ONO2-1-pentoxyl.15Hshift.dudtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.18728072 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08806995 T1 diagnostic: 0.022294 E(MP2/Aug-CC-pVTZ) (Hartree): -551.04708652 E(MP3/Aug-CC-pVTZ) (Hartree): -551.06788427 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05679831 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.07455176 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.02442765 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01246736 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96074628 Electronic state : 2-A Cartesian coordinates (Angs): C -2.014032 -0.601675 -0.292387 C -1.251786 -0.460555 1.007248 C -0.172979 1.589252 0.084887 O -0.869292 1.434571 -1.104638 C 0.073674 0.254125 0.793577 H -1.683100 0.422285 -0.885060 H 0.790268 2.050477 -0.155204 H -0.696022 2.240006 0.797758 O 0.845473 -0.647306 -0.026517 H 0.601526 0.419717 1.730427 H -1.828801 0.135123 1.717777 H -1.068798 -1.435178 1.466387 C -3.515874 -0.660794 -0.179049 H -1.593364 -1.371792 -0.937123 H -3.903989 0.212536 0.345671 H -3.818542 -1.547651 0.385257 H -3.988807 -0.712883 -1.157575 N 2.198279 -0.380892 -0.097093 O 2.627090 0.523497 0.565446 O 2.782687 -1.119326 -0.823580 Rotational constants (GHz): 2.5976800 0.7584500 0.6988400 Vibrational harmonic frequencies (cm-1): i1293.1260 69.4484 74.2724 84.5506 155.9953 187.8089 212.5889 255.2617 291.6278 361.7628 368.1295 513.7153 554.7076 592.3334 729.9696 766.4256 805.3588 822.8877 864.5428 882.7795 920.5858 953.3140 975.1138 1029.3436 1058.4850 1098.2243 1132.2680 1152.2837 1166.0870 1198.8341 1260.8718 1309.9015 1310.8091 1338.9706 1355.9269 1369.7868 1386.6407 1410.3766 1429.2358 1468.2469 1488.3913 1493.2500 1496.3799 1584.1107 1758.5422 3005.6572 3044.2017 3057.3744 3066.6784 3100.1590 3107.9534 3124.0418 3129.3729 3149.2241 Zero-point correction (Hartree): 0.156111 TS.2-ONO2-1-pentoxyl.15Hshift.duupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96028158 Electronic state : 2-A Cartesian coordinates (Angs): C 2.318509 0.232518 0.141119 C 1.355954 -0.126538 1.259775 C 0.230245 -1.685204 -0.336409 O 1.020666 -1.220965 -1.376292 C 0.009742 -0.621578 0.740176 H 1.943467 -0.499851 -0.765846 H -0.735877 -1.969736 -0.765665 H 0.656352 -2.568473 0.157151 O -0.647075 0.544766 0.200977 H -0.600432 -1.023242 1.546752 H 1.764958 -0.934414 1.866888 H 1.187593 0.728403 1.919456 C 2.246828 1.643387 -0.392978 H 3.337377 -0.092879 0.344380 H 2.533735 2.354537 0.386489 H 1.238277 1.890751 -0.717886 H 2.925423 1.778046 -1.233264 N -2.004415 0.416134 -0.020539 O -2.531388 -0.612178 0.303688 O -2.490660 1.384429 -0.511471 Rotational constants (GHz): 2.0743900 0.9281600 0.8012200 Vibrational harmonic frequencies (cm-1): i1264.4722 71.5194 85.1741 93.4132 126.7434 196.9783 205.2676 244.2628 315.4252 357.1344 390.9881 522.6787 562.3511 625.7750 736.0879 809.6646 821.1545 833.1874 861.1690 877.6923 925.4716 948.3453 974.3102 1037.5024 1054.6715 1091.6291 1131.9390 1148.6710 1181.8763 1198.5542 1236.9024 1282.2907 1324.0318 1354.0992 1363.1846 1368.7824 1374.6671 1413.0234 1431.4972 1468.9203 1484.3136 1492.7312 1497.4337 1565.2723 1758.3249 3006.7287 3050.1132 3060.8910 3064.8703 3108.9230 3120.1229 3124.5471 3128.5334 3159.7985 Zero-point correction (Hartree): 0.156441 TS.2-ONO2-1-pentoxyl.15Hshift.uddmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95063503 Electronic state : 2-A Cartesian coordinates (Angs): C 1.653586 -0.825935 -0.136738 C 0.964046 -0.350328 1.137094 C 0.407080 1.672154 -0.253886 O 0.487856 0.941359 -1.427105 C -0.023823 0.806891 0.924976 H 1.156071 -0.136900 -1.008602 H 1.358117 2.156944 0.008822 H -0.344034 2.454487 -0.409858 O -1.431008 0.476848 0.825199 H -0.055232 1.423024 1.822787 H 0.451886 -1.167682 1.642147 H 1.720626 0.032951 1.825228 C 3.144318 -0.594863 -0.189298 H 1.356924 -1.826614 -0.438123 H 3.646015 -1.165127 0.597502 H 3.383188 0.458600 -0.032787 H 3.563305 -0.901784 -1.145568 N -1.851679 -0.483666 -0.083397 O -2.992508 -0.350020 -0.392577 O -1.082634 -1.341906 -0.401850 Rotational constants (GHz): 2.3485400 0.9291900 0.8674500 Vibrational harmonic frequencies (cm-1): i1146.0213 18.1414 79.7775 114.2465 159.7965 194.9343 230.1433 246.1752 299.3703 371.9553 407.6933 509.3107 570.0963 627.2835 704.7165 804.4910 813.5402 839.5549 856.2944 890.8355 910.9089 931.2599 987.9786 1016.2281 1074.7711 1101.1770 1128.5523 1145.7296 1175.5493 1210.1617 1253.1393 1280.2499 1314.6611 1338.8974 1371.8796 1375.0111 1382.6230 1408.1666 1430.3310 1465.7968 1473.3322 1487.8042 1494.4755 1568.3195 1765.5518 2993.2090 3043.0490 3053.7725 3065.5443 3102.1146 3115.0882 3127.7115 3140.5306 3154.0672 Zero-point correction (Hartree): 0.156342 TS.2-ONO2-1-pentoxyl.15Hshift.uddpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95982714 Electronic state : 2-A Cartesian coordinates (Angs): C -1.707048 1.087722 0.430457 C -0.769958 0.257788 1.288509 C -1.289836 -1.691643 -0.187492 O -2.063822 -0.888781 -1.011458 C -0.177598 -0.918110 0.517466 H -2.155928 0.257520 -0.341785 H -1.882305 -2.190115 0.589924 H -0.832882 -2.458825 -0.822581 O 0.699228 -0.475448 -0.541506 H 0.379102 -1.585054 1.172745 H 0.038754 0.870402 1.693868 H -1.305078 -0.166776 2.138884 C -1.072816 2.164594 -0.419229 H -2.576893 1.441393 0.981469 H -0.315047 1.751332 -1.083064 H -0.594078 2.912419 0.218934 H -1.817970 2.673734 -1.027601 N 1.938790 -0.029576 -0.132364 O 2.234387 -0.168539 1.022718 O 2.579497 0.445129 -1.016318 Rotational constants (GHz): 1.8982300 0.9962100 0.8677100 Vibrational harmonic frequencies (cm-1): i1202.1148 58.0508 77.0520 103.7816 151.7331 162.8964 209.0375 261.7319 312.6104 363.4266 380.0100 528.4848 566.1007 615.1891 727.7033 814.6247 817.6113 831.9451 870.4799 883.4880 935.5522 951.0648 982.9580 1009.1254 1060.0079 1088.6742 1130.2635 1152.4376 1181.4074 1196.5601 1238.8303 1276.7996 1322.7653 1351.0086 1357.2904 1372.6929 1380.1083 1410.2769 1428.7356 1471.8336 1480.5442 1491.4451 1500.3230 1575.4467 1753.2864 3007.7294 3049.0714 3055.6370 3065.8212 3108.0691 3118.0749 3123.6550 3128.2164 3154.1649 Zero-point correction (Hartree): 0.156387 TS.2-ONO2-1-pentoxyl.15Hshift.udupm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95986040 Electronic state : 2-A Cartesian coordinates (Angs): C 1.635362 -0.789014 -0.419128 C 0.787445 -0.632295 0.823802 C 0.757472 1.830428 0.415707 O 1.554952 1.668218 -0.707605 C -0.097823 0.601052 0.724159 H 1.854243 0.373470 -0.723323 H 1.345260 2.044802 1.317059 H 0.089346 2.677268 0.223594 O -1.019216 0.489931 -0.382907 H -0.666306 0.769833 1.636140 H 0.170914 -1.516274 1.002014 H 1.426339 -0.505212 1.701015 C 2.940347 -1.523783 -0.244464 H 1.056378 -1.131474 -1.276005 H 2.754299 -2.555819 0.066073 H 3.554350 -1.053645 0.523907 H 3.510085 -1.552909 -1.170961 N -2.122359 -0.306871 -0.152770 O -2.260213 -0.774580 0.944522 O -2.822424 -0.423602 -1.107834 Rotational constants (GHz): 2.0348700 0.8499700 0.7312100 Vibrational harmonic frequencies (cm-1): i1215.5667 56.5594 79.5742 106.6816 140.0444 164.6084 213.6294 257.1999 325.1172 334.8498 369.6331 511.9802 558.0236 595.3993 709.4433 768.2314 803.6513 823.0496 867.8671 884.2752 935.2502 947.2502 982.6427 1009.6508 1063.5959 1097.7151 1136.1504 1147.8193 1167.8416 1201.7648 1260.7389 1308.1850 1318.3160 1342.2231 1357.8518 1374.9264 1386.5459 1409.7148 1428.7533 1473.2894 1487.8374 1488.6008 1495.4567 1595.6738 1753.9054 3007.9120 3045.7310 3057.0125 3060.2193 3098.3576 3108.2696 3120.1269 3131.8987 3148.6793 Zero-point correction (Hartree): 0.156099 TS.2-ONO2-1-pentoxyl.15Hshift.uudpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95562573 Electronic state : 2-A Cartesian coordinates (Angs): C 2.181964 -0.504966 0.648476 C 0.716340 -0.870552 0.502834 C 0.304375 1.536536 -0.086577 O 1.674012 1.789767 -0.123656 C 0.090202 0.080237 -0.515788 H 2.179959 0.712243 0.431904 H -0.125335 1.732579 0.896591 H -0.170811 2.193557 -0.824195 O -1.256241 -0.257075 -0.908255 H 0.597685 -0.038686 -1.473390 H 0.609275 -1.898019 0.144180 H 0.198488 -0.780878 1.454245 C 3.120315 -1.103744 -0.371522 H 2.546888 -0.585528 1.670112 H 2.770270 -0.923139 -1.387997 H 3.191207 -2.185184 -0.229853 H 4.121845 -0.687035 -0.283054 N -2.244440 -0.210880 0.055113 O -1.956091 0.199458 1.144941 O -3.297626 -0.593252 -0.344139 Rotational constants (GHz): 2.6147600 0.7618400 0.6865500 Vibrational harmonic frequencies (cm-1): i1352.3821 61.4697 98.9152 110.2588 134.7502 187.4486 197.9103 235.5667 344.2649 363.6044 401.1736 449.3516 476.0840 621.4115 697.1477 779.3196 820.8644 851.5550 868.4707 913.0038 924.5345 940.8049 1001.9773 1052.0537 1081.6260 1091.4979 1136.0128 1165.6072 1166.2979 1203.0756 1233.9884 1282.1570 1306.5433 1339.3853 1360.7360 1386.9293 1392.1264 1413.1319 1424.0100 1483.0431 1491.0917 1497.3671 1500.2806 1557.7063 1758.1284 3030.2562 3051.5278 3058.2905 3099.4214 3112.2938 3117.1581 3127.0744 3146.6777 3151.9354 Zero-point correction (Hartree): 0.156504 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.2-ONO2-1-pentoxyl.16Hshift.a.utm 6.145e+41 0.00 0.00 6.145e+41 27.9 TS.2-ONO2-1-pentoxyl.16Hshift.a.upp 6.197e+41 0.04 0.04 5.773e+41 26.2 TS.2-ONO2-1-pentoxyl.16Hshift.a.dmt 6.134e+41 0.21 0.21 4.317e+41 19.6 TS.2-ONO2-1-pentoxyl.16Hshift.a.dtt 6.766e+41 0.78 0.78 1.810e+41 8.23 TS.2-ONO2-1-pentoxyl.16Hshift.b.dmt 6.645e+41 1.13 1.13 9.908e+40 4.5 TS.2-ONO2-1-pentoxyl.16Hshift.b.dtp 5.406e+41 1.11 1.11 8.352e+40 3.8 TS.2-ONO2-1-pentoxyl.16Hshift.b.upt 5.227e+41 1.12 1.12 7.855e+40 3.57 TS.2-ONO2-1-pentoxyl.16Hshift.b.utt 6.136e+41 1.48 1.48 5.001e+40 2.27 TS.2-ONO2-1-pentoxyl.16Hshift.a.dpt 5.531e+41 1.52 1.52 4.223e+40 1.92 TS.2-ONO2-1-pentoxyl.16Hshift.a.umt 5.023e+41 1.98 1.98 1.765e+40 0.802 TS.2-ONO2-1-pentoxyl.16Hshift.c.upp 4.172e+41 2.28 2.28 8.912e+39 0.405 TS.2-ONO2-1-pentoxyl.16Hshift.c.dtp 9.101e+41 2.86 2.86 7.252e+39 0.33 TS.2-ONO2-1-pentoxyl.16Hshift.c.dmm 5.883e+41 2.79 2.79 5.333e+39 0.242 TS.2-ONO2-1-pentoxyl.16Hshift.c.utt 7.270e+41 3.65 3.65 1.532e+39 0.0697 TS.2-ONO2-1-pentoxyl.16Hshift.b.dpt 4.173e+41 3.87 3.87 6.010e+38 0.0273 TS.2-ONO2-1-pentoxyl.16Hshift.c.dpt 4.608e+41 4.08 4.08 4.699e+38 0.0214 TS.2-ONO2-1-pentoxyl.16Hshift.b.umt 5.902e+41 5.56 5.56 4.923e+37 0.00224 TS.2-ONO2-1-pentoxyl.16Hshift.a.dpp 1.238e+42 8.01 8.01 1.648e+36 7.49e-05 TS.2-ONO2-1-pentoxyl.16Hshift.c.umt 4.676e+41 7.50 7.50 1.475e+36 6.7e-05 TS.2-ONO2-1-pentoxyl.16Hshift.b.umm 6.247e+41 7.77 7.77 1.257e+36 5.72e-05 Total 2.200e+42 100 TS.2-ONO2-1-pentoxyl.16Hshift.a.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95815132 Electronic state : 2-A Cartesian coordinates (Angs): O 0.873120 1.584793 -0.803990 H 1.977329 0.934666 -0.859764 C 2.831866 0.074546 -0.650598 C 2.088777 -1.167877 -0.232340 C 1.234047 -0.961986 1.019768 C 0.044700 -0.021071 0.866857 C 0.389734 1.420011 0.488784 H 3.463835 0.505029 0.125637 H 3.351870 0.001233 -1.602305 H 2.805767 -1.967804 -0.028504 H 1.458729 -1.515270 -1.051699 H 1.852537 -0.562577 1.827919 H 0.850491 -1.924483 1.358909 H 1.081107 1.808456 1.247749 H -0.517201 2.030114 0.535631 O -0.781534 -0.642699 -0.141772 H -0.510668 -0.000288 1.804442 N -2.093368 -0.224757 -0.188318 O -2.711704 -0.718849 -1.076730 O -2.466752 0.552067 0.648166 Rotational constants (GHz): 2.3796800 0.8565600 0.7897700 Vibrational harmonic frequencies (cm-1): i1448.4809 58.3059 82.7963 95.9342 169.7258 210.7563 265.3406 285.5440 342.1878 395.1537 475.9639 526.0029 573.4953 632.2021 727.5813 771.7704 816.6028 826.8430 863.6637 879.9832 903.5793 956.7255 980.9902 1032.4706 1047.1082 1083.3523 1135.1505 1150.9337 1180.7447 1238.3443 1258.4553 1280.6165 1290.1786 1353.3229 1371.2657 1382.5587 1393.7623 1401.5862 1430.8045 1445.4408 1457.6821 1465.4412 1482.8879 1488.2187 1754.1771 3012.0933 3052.1285 3061.2177 3074.6774 3089.4049 3103.8786 3108.3149 3115.7229 3174.1836 Zero-point correction (Hartree): 0.156641 TS.2-ONO2-1-pentoxyl.16Hshift.a.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94563329 Electronic state : 2-A Cartesian coordinates (Angs): O 0.688093 1.346413 -1.196258 H 1.611115 0.438246 -1.214684 C 2.433147 -0.366596 -0.787378 C 1.703420 -1.321532 0.120294 C 0.970618 -0.644105 1.286002 C 0.064833 0.577005 1.075233 C 0.564598 1.678932 0.145771 H 3.165918 0.266005 -0.285890 H 2.844539 -0.820139 -1.685546 H 2.433862 -2.004908 0.565570 H 1.023864 -1.932755 -0.462809 H 1.734036 -0.286135 1.983373 H 0.392401 -1.389618 1.834272 H 1.506907 2.059216 0.563176 H -0.158170 2.501731 0.178732 O -1.352903 0.325951 0.873105 H -0.013749 1.048739 2.056517 N -1.771265 -0.371055 -0.242378 O -0.961132 -0.998334 -0.857290 O -2.944252 -0.277183 -0.429008 Rotational constants (GHz): 2.0498800 1.0181100 0.9627200 Vibrational harmonic frequencies (cm-1): i1372.9925 32.3009 52.6498 103.8041 178.5858 221.0774 273.7067 280.9914 340.1494 377.3382 478.0771 520.2482 561.6893 685.4728 690.6121 767.1771 795.0864 816.2635 848.3099 887.1632 892.0750 934.4502 978.4751 1022.1380 1059.5589 1071.2616 1129.5968 1145.3995 1190.5863 1240.8763 1265.5091 1289.7332 1318.7951 1365.9837 1386.3361 1391.9734 1403.1041 1409.9259 1435.2406 1452.6011 1458.5898 1472.3992 1479.6534 1493.1949 1763.1711 3002.5818 3036.7625 3048.1543 3056.1393 3086.3318 3087.2857 3101.9473 3163.1139 3177.6377 Zero-point correction (Hartree): 0.156559 TS.2-ONO2-1-pentoxyl.16Hshift.a.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.96063129 Electronic state : 2-A Cartesian coordinates (Angs): O 0.085781 1.569114 -1.127445 H 2.020923 0.426917 -1.429201 C 2.657873 -0.206492 -0.812658 C 1.854224 -1.211328 0.005680 C 1.080236 -0.634012 1.195380 C 0.066607 0.516949 1.091250 C 0.406077 1.709331 0.190826 H 3.265314 0.436779 -0.171764 H 3.333997 -0.730013 -1.487225 H 2.549563 -1.932742 0.440724 H 1.198584 -1.774051 -0.649376 H 1.827300 -0.255549 1.900453 H 0.568205 -1.444124 1.719271 H 1.445817 2.020457 0.347062 H -0.233833 2.552530 0.506176 O -1.329024 0.178035 0.926120 H 0.006931 0.924020 2.101785 N -1.725766 -0.484851 -0.224431 O -2.902673 -0.438864 -0.395054 O -0.890652 -1.042904 -0.869842 Rotational constants (GHz): 2.0076600 1.0040100 0.9284200 Vibrational harmonic frequencies (cm-1): i58.1985 45.6749 101.8040 140.6384 176.6911 218.3796 234.2764 280.0786 313.6971 324.2963 378.8528 499.6816 556.6859 676.3144 731.6967 783.0352 805.8547 832.2973 872.4066 887.9455 904.1939 945.1306 1008.8160 1048.5839 1097.2810 1115.2326 1135.0968 1171.1668 1210.1897 1297.5483 1299.9567 1317.0215 1376.1120 1386.9626 1395.4501 1401.1355 1412.6524 1423.5788 1436.5710 1465.5213 1499.0050 1506.5793 1524.1601 1768.0196 2947.5957 3036.9391 3042.6470 3052.7892 3065.2012 3089.2526 3092.5956 3119.8328 3136.3595 3176.5548 Zero-point correction (Hartree): 0.161217 TS.2-ONO2-1-pentoxyl.16Hshift.a.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95714631 Electronic state : 2-A Cartesian coordinates (Angs): O 1.747618 1.520394 -0.574957 H 2.429095 0.426354 -0.628712 C 2.716660 -0.759806 -0.520324 C 1.409218 -1.495369 -0.375743 C 0.606198 -1.047817 0.846388 C 0.032833 0.362779 0.775817 C 1.049090 1.491366 0.626691 H 3.360120 -0.810068 0.357522 H 3.263816 -0.967932 -1.436348 H 1.602766 -2.567587 -0.287585 H 0.810670 -1.360279 -1.278129 H 1.235815 -1.092907 1.739684 H -0.221285 -1.735893 1.017465 H 1.717686 1.454003 1.495904 H 0.513855 2.446449 0.663836 O -0.852579 0.506800 -0.358124 H -0.538570 0.558392 1.682634 N -2.112080 -0.033444 -0.202449 O -2.773718 0.032474 -1.189875 O -2.405496 -0.487585 0.869693 Rotational constants (GHz): 2.2470400 0.8630300 0.7810600 Vibrational harmonic frequencies (cm-1): i1406.7610 58.4668 77.6515 108.4610 145.9733 216.3053 249.0030 306.2295 321.8841 400.6363 477.0642 524.2389 571.8456 629.4342 694.2099 784.6580 812.3658 821.7361 874.3322 881.4646 913.9198 957.0316 991.6447 1014.0199 1051.3810 1080.1633 1140.3920 1150.2291 1184.4553 1243.1136 1255.1943 1280.9263 1295.1110 1354.8466 1375.3267 1382.2357 1399.4313 1400.1810 1430.2250 1437.3158 1455.1271 1458.1513 1482.2698 1490.8211 1752.5173 3014.2257 3055.0085 3058.0555 3061.4092 3088.5712 3104.0613 3110.9640 3119.6790 3173.2264 Zero-point correction (Hartree): 0.156549 TS.2-ONO2-1-pentoxyl.16Hshift.a.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95535671 Electronic state : 2-A Cartesian coordinates (Angs): O 1.775385 1.739247 -0.259054 H 2.529414 0.807186 0.198609 C 2.890229 -0.308886 0.584618 C 2.134507 -1.326870 -0.233815 C 0.613537 -1.218969 -0.088823 C 0.071741 0.087434 -0.653520 C 0.483587 1.351517 0.107269 H 2.638898 -0.310526 1.644484 H 3.965072 -0.298734 0.422084 H 2.440096 -2.330723 0.073337 H 2.411766 -1.228673 -1.285681 H 0.337625 -1.311436 0.961881 H 0.141780 -2.040209 -0.630169 H 0.393930 1.219477 1.186718 H -0.174228 2.177541 -0.185432 O -1.355326 0.016796 -0.914538 H 0.436685 0.213449 -1.674097 N -2.190953 -0.082710 0.173863 O -3.333410 -0.233937 -0.123714 O -1.704895 -0.000074 1.269413 Rotational constants (GHz): 2.6252100 0.7957400 0.7165800 Vibrational harmonic frequencies (cm-1): i1481.7403 64.6615 83.3940 116.3272 177.5644 204.2898 280.7260 291.0060 361.4835 393.3041 434.9032 449.9506 554.4134 640.7150 683.7751 771.3073 811.2921 821.9607 872.6763 910.9905 928.4607 941.7688 988.7037 1055.1245 1058.3723 1087.4524 1119.9862 1165.0836 1167.1600 1236.6356 1249.3716 1283.2320 1294.0002 1336.1539 1352.0834 1384.3058 1397.8583 1406.9504 1422.0516 1457.3906 1458.8266 1472.6628 1483.2796 1502.3180 1751.2624 3036.8225 3049.9023 3074.6765 3086.3570 3093.0931 3097.2002 3105.1144 3128.4989 3175.4956 Zero-point correction (Hartree): 0.156675 TS.2-ONO2-1-pentoxyl.16Hshift.a.upp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.18422741 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08523748 T1 diagnostic: 0.021682 E(MP2/Aug-CC-pVTZ) (Hartree): -551.04423574 E(MP3/Aug-CC-pVTZ) (Hartree): -551.06565165 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05446385 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.07266812 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.02204494 E(UHF/Aug-CC-pVTZ) (Hartree): -549.00947388 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95829301 Electronic state : 2-A Cartesian coordinates (Angs): O -1.449904 1.804264 0.055270 H -2.477444 1.055392 -0.092152 C -3.162272 0.036470 -0.203705 C -2.413154 -1.060762 0.509732 C -1.020191 -1.318102 -0.066733 C -0.042444 -0.174441 0.160167 C -0.400454 1.125752 -0.559040 H -3.252113 -0.107724 -1.279604 H -4.109910 0.315713 0.249757 H -2.987418 -1.988980 0.447489 H -2.332511 -0.818274 1.571384 H -1.090967 -1.509605 -1.140910 H -0.595906 -2.212053 0.390452 H -0.601310 0.917027 -1.617116 H 0.452853 1.810031 -0.511439 O 1.200999 -0.680426 -0.381611 H 0.082565 0.023795 1.223953 N 2.352808 -0.067751 0.075643 O 2.243575 0.780987 0.915706 O 3.339528 -0.487896 -0.441095 Rotational constants (GHz): 2.8528400 0.7399400 0.6426500 Vibrational harmonic frequencies (cm-1): i1472.6780 69.3198 81.4552 97.4940 168.4048 200.9884 256.4726 309.4622 357.4793 410.9423 419.4939 450.9575 550.4202 631.6462 694.9138 741.3716 820.2641 826.0954 871.0229 891.8342 925.3804 960.1219 1008.8825 1052.1808 1065.4807 1102.3331 1131.5989 1158.1221 1177.9957 1237.6362 1252.1483 1285.8057 1301.9455 1329.0333 1346.2562 1384.3304 1390.0524 1409.6775 1426.0821 1451.9077 1457.8701 1465.4116 1482.9933 1499.3766 1756.8019 3017.2978 3050.7837 3058.3287 3067.9673 3088.6323 3098.9425 3110.7665 3124.8170 3176.4779 Zero-point correction (Hartree): 0.156518 TS.2-ONO2-1-pentoxyl.16Hshift.a.utm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -551.18425898 E(CCSD/Aug-CC-pVTZ) (Hartree): -551.08533708 T1 diagnostic: 0.021588 E(MP2/Aug-CC-pVTZ) (Hartree): -551.04435156 E(MP3/Aug-CC-pVTZ) (Hartree): -551.06584486 E(PMP2/Aug-CC-pVTZ) (Hartree): -551.05432631 E(PMP3/Aug-CC-pVTZ) (Hartree): -551.07267710 E(PUHF/Aug-CC-pVTZ) (Hartree): -549.02229896 E(UHF/Aug-CC-pVTZ) (Hartree): -549.01001293 E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95843489 Electronic state : 2-A Cartesian coordinates (Angs): O -2.054998 1.534008 0.606898 H -2.755070 0.539692 0.181975 C -3.035428 -0.567756 -0.269735 C -1.888610 -1.480672 0.084581 C -0.546453 -1.012214 -0.480714 C -0.032625 0.272906 0.151520 C -0.880202 1.511604 -0.139667 H -3.157718 -0.396990 -1.338605 H -3.979509 -0.806858 0.213391 H -2.094810 -2.483505 -0.298620 H -1.815235 -1.575273 1.170000 H -0.630700 -0.850554 -1.559218 H 0.197569 -1.792277 -0.323203 H -1.070031 1.597009 -1.215975 H -0.317544 2.400411 0.164798 O 1.252345 0.612776 -0.420358 H 0.074055 0.167725 1.230441 N 2.332413 -0.098539 0.063510 O 2.141999 -0.866507 0.964781 O 3.350905 0.163122 -0.494505 Rotational constants (GHz): 2.6643000 0.7537600 0.6489900 Vibrational harmonic frequencies (cm-1): i1423.2197 67.9265 87.4958 94.8450 180.0962 189.3822 258.9664 297.8892 359.4924 406.4972 438.0674 451.5446 549.8322 636.1288 699.4607 745.9938 815.5869 820.3683 871.4855 894.6701 925.8512 960.1979 1011.0144 1044.6454 1083.2285 1099.0333 1136.3149 1159.6955 1171.7381 1234.4182 1251.1977 1284.7911 1296.7724 1329.7275 1352.0298 1385.0291 1391.7955 1407.5755 1427.0269 1450.8882 1458.4123 1469.6256 1482.4372 1497.4696 1756.2921 3021.5818 3051.7261 3056.2579 3066.8835 3088.0933 3098.4826 3117.4750 3127.6491 3175.0902 Zero-point correction (Hartree): 0.156593 TS.2-ONO2-1-pentoxyl.16Hshift.b.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95665780 Electronic state : 2-A Cartesian coordinates (Angs): O 1.672077 1.755008 -0.010099 H 2.523196 0.850497 -0.330294 C 3.037142 -0.263597 -0.506364 C 1.964106 -1.292664 -0.232410 C 1.096238 -0.890375 0.965456 C -0.003293 0.106404 0.619656 C 0.439990 1.208005 -0.352222 H 3.832307 -0.252817 0.237004 H 3.427531 -0.239632 -1.520464 H 2.436846 -2.255606 -0.026313 H 1.335377 -1.444414 -1.110933 H 1.725631 -0.435306 1.731231 H 0.619649 -1.761367 1.413689 H -0.277835 2.032057 -0.335153 H 0.442616 0.801205 -1.371175 O -1.030907 -0.698132 -0.015866 H -0.420590 0.535693 1.528026 N -2.278518 -0.117960 -0.103523 O -3.076550 -0.803828 -0.660671 O -2.427145 0.970549 0.379679 Rotational constants (GHz): 2.6525300 0.7889700 0.6792000 Vibrational harmonic frequencies (cm-1): i1510.2312 56.7137 75.2801 106.4516 179.8833 223.2965 254.8671 282.0403 362.9282 416.1667 423.2522 460.3150 570.3248 623.6957 665.1901 749.8156 820.4554 836.3665 864.8834 877.5317 929.9910 967.8481 1020.5274 1033.6186 1058.7734 1109.2206 1128.8301 1135.3807 1170.9281 1238.7632 1255.3597 1278.6149 1286.7935 1333.5498 1355.2043 1369.8761 1386.8292 1408.2898 1425.8921 1444.8288 1459.8096 1474.1605 1482.7818 1497.8588 1752.9225 3021.4296 3061.2000 3080.8982 3084.7571 3097.0176 3105.8784 3127.9832 3130.2459 3179.3952 Zero-point correction (Hartree): 0.156612 TS.2-ONO2-1-pentoxyl.16Hshift.b.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95255727 Electronic state : 2-A Cartesian coordinates (Angs): O 1.937403 1.642737 -0.251703 H 2.571427 0.517972 -0.297938 C 2.824695 -0.687064 -0.231713 C 1.510006 -1.419630 -0.123610 C 0.618864 -0.855009 0.985441 C 0.043879 0.552331 0.730795 C 0.603296 1.306213 -0.477548 H 3.438759 -0.745707 0.665622 H 3.399390 -0.893433 -1.131079 H 1.708457 -2.471557 0.100625 H 0.980984 -1.406970 -1.075074 H 1.198468 -0.821415 1.909153 H -0.212346 -1.533959 1.171406 H 0.061160 2.253580 -0.573808 H 0.473129 0.755876 -1.410555 O -1.409682 0.582438 0.754019 H 0.242508 1.183781 1.594792 N -2.065595 -0.157113 -0.200915 O -3.250693 -0.113795 -0.099266 O -1.402929 -0.751307 -1.008917 Rotational constants (GHz): 2.4990500 0.8702900 0.7661000 Vibrational harmonic frequencies (cm-1): i1410.4556 65.2831 69.7792 137.6540 189.9049 243.7490 275.3593 309.3023 359.5390 411.2705 425.8076 442.2355 538.6079 636.8279 666.3319 760.4602 794.1868 822.5522 865.5887 906.9828 926.3569 941.6008 1002.5553 1048.8786 1075.4673 1109.5475 1135.3902 1139.6650 1174.5624 1239.8335 1249.4628 1269.9868 1291.9988 1338.2566 1355.6000 1380.6992 1392.6342 1408.4577 1422.6966 1443.9710 1460.8741 1477.3618 1493.8146 1501.8470 1750.1422 3039.9015 3052.5661 3075.5331 3095.6593 3099.5133 3119.0578 3123.0495 3131.4924 3176.7583 Zero-point correction (Hartree): 0.156890 TS.2-ONO2-1-pentoxyl.16Hshift.b.dtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95687755 Electronic state : 2-A Cartesian coordinates (Angs): O 2.225914 1.463451 0.322523 H 2.774916 0.340550 -0.006595 C 2.899505 -0.852745 -0.296539 C 1.508417 -1.437195 -0.393098 C 0.595037 -0.897175 0.712219 C 0.011528 0.476618 0.400046 C 0.986577 1.425221 -0.306175 H 3.469215 -1.223432 0.553818 H 3.484608 -0.862146 -1.212646 H 1.572939 -2.524466 -0.309339 H 1.067121 -1.234634 -1.370633 H 1.159270 -0.816733 1.642889 H -0.231819 -1.578568 0.907647 H 0.588122 2.443973 -0.282859 H 1.073487 1.144222 -1.361526 O -1.066427 0.370929 -0.562006 H -0.376813 0.938680 1.304051 N -2.282052 -0.049174 -0.059856 O -2.371224 -0.228080 1.122621 O -3.114895 -0.177747 -0.901206 Rotational constants (GHz): 2.6258700 0.7655100 0.6953000 Vibrational harmonic frequencies (cm-1): i1435.1509 59.5866 88.3713 105.4168 183.3395 231.7606 257.3586 277.3291 376.2177 397.9061 440.7783 461.6874 586.4993 626.8275 670.2504 745.5672 820.8241 825.9437 870.0113 879.8490 931.8127 962.2744 1019.7293 1026.7739 1062.4416 1111.0001 1130.0276 1143.8025 1170.4888 1237.6436 1254.5803 1275.3206 1287.8702 1335.1252 1354.6077 1382.2949 1385.5872 1409.2257 1427.3298 1445.8345 1459.2459 1474.9292 1487.6722 1499.7854 1755.6342 3032.4266 3059.1918 3073.3673 3080.0043 3095.4556 3102.7053 3130.0852 3138.3611 3178.1158 Zero-point correction (Hartree): 0.156798 TS.2-ONO2-1-pentoxyl.16Hshift.b.umm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94582418 Electronic state : 2-A Cartesian coordinates (Angs): O -0.393997 1.587354 -0.295016 H -1.552417 1.201221 -0.704253 C -2.571659 0.514197 -0.851042 C -2.435994 -0.690838 0.052807 C -0.999917 -1.229741 0.050130 C -0.097419 -0.454425 1.006252 C -0.305061 1.056970 0.990528 H -2.514316 0.269460 -1.909872 H -3.398136 1.185230 -0.631626 H -3.112390 -1.474461 -0.295730 H -2.751413 -0.450036 1.070467 H -0.598375 -1.159452 -0.959351 H -0.971848 -2.280288 0.335398 H 0.552008 1.542513 1.468859 H -1.189237 1.303607 1.588513 O 1.302742 -0.798088 0.814779 H -0.254038 -0.803772 2.027798 N 1.877772 -0.181502 -0.313204 O 1.672896 -0.710526 -1.362724 O 2.556615 0.766199 -0.068266 Rotational constants (GHz): 2.3022900 0.9664500 0.9032400 Vibrational harmonic frequencies (cm-1): i1473.9233 54.1271 72.0660 100.3160 171.5816 232.8307 252.1735 305.2981 342.0826 383.3296 452.7131 491.9854 622.5097 645.2889 650.9318 687.7034 782.3952 840.2914 858.8327 905.8046 920.3696 954.7956 977.3283 1021.7749 1065.2688 1075.2637 1106.2762 1146.6209 1183.6821 1230.1704 1259.3277 1274.5757 1282.7312 1338.9790 1360.3904 1368.5055 1387.4701 1405.7789 1427.9544 1446.4638 1458.0594 1461.1308 1495.6392 1502.2832 1763.4397 3028.6198 3055.3790 3072.0252 3085.2411 3095.7966 3099.6188 3102.6949 3147.7339 3180.3722 Zero-point correction (Hartree): 0.156360 TS.2-ONO2-1-pentoxyl.16Hshift.b.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94935676 Electronic state : 2-A Cartesian coordinates (Angs): O -1.009596 1.683325 -0.062746 H -2.099336 1.078857 -0.349299 C -2.898521 0.168938 -0.603045 C -2.285775 -1.118703 -0.099401 C -0.765381 -1.164806 -0.311723 C -0.046912 -0.437359 0.814941 C -0.498771 1.016844 1.043894 H -2.947116 0.233049 -1.688131 H -3.835519 0.461020 -0.136399 H -2.743824 -1.960404 -0.623270 H -2.513454 -1.260399 0.959915 H -0.515028 -0.709595 -1.268979 H -0.412653 -2.195643 -0.319323 H 0.356407 1.606459 1.391579 H -1.228451 1.015291 1.861810 O 1.393114 -0.619230 0.760112 H -0.235589 -0.978688 1.743355 N 2.075632 -0.006874 -0.271460 O 3.236859 -0.275674 -0.284007 O 1.456785 0.707665 -1.005740 Rotational constants (GHz): 2.6209200 0.8507100 0.7784300 Vibrational harmonic frequencies (cm-1): i1528.4374 61.5892 77.0582 110.8483 178.1446 200.1958 252.8895 293.4184 343.2003 375.8970 424.7900 457.9215 602.7409 627.9280 671.4242 763.1006 787.3087 822.1898 848.6691 909.6970 935.4969 958.4740 989.7281 1039.0185 1074.6598 1077.3978 1104.6905 1158.1351 1186.6301 1227.4645 1265.8884 1278.0415 1292.2872 1346.5200 1365.2435 1382.3200 1386.1561 1413.0690 1426.0004 1431.2895 1456.3815 1460.9278 1494.6686 1499.1417 1756.2269 3018.2529 3053.0944 3061.5932 3082.3261 3089.4083 3094.4419 3103.5411 3143.0302 3181.4575 Zero-point correction (Hartree): 0.156378 TS.2-ONO2-1-pentoxyl.16Hshift.b.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95675728 Electronic state : 2-A Cartesian coordinates (Angs): O -1.149607 1.587324 -0.666500 H -2.293678 1.028554 -0.552876 C -3.162876 0.183602 -0.286123 C -2.472171 -0.947999 0.441267 C -1.090169 -1.242339 -0.154925 C -0.018989 -0.307643 0.394284 C -0.445033 1.157948 0.454061 H -3.510526 -0.087526 -1.281027 H -3.920366 0.721021 0.278223 H -3.088828 -1.846605 0.370998 H -2.382140 -0.725044 1.506386 H -1.130715 -1.119887 -1.238295 H -0.785965 -2.267869 0.047149 H 0.440626 1.795743 0.527712 H -1.017456 1.318114 1.375499 O 1.094764 -0.493876 -0.511850 H 0.292935 -0.626148 1.388207 N 2.324732 -0.098398 -0.032916 O 3.205580 -0.247484 -0.819208 O 2.381566 0.333662 1.087188 Rotational constants (GHz): 2.9663200 0.7325400 0.6808200 Vibrational harmonic frequencies (cm-1): i1513.8353 63.2559 85.5524 105.7853 197.0443 205.3741 253.7088 303.9443 327.5549 415.8117 433.4418 462.0323 614.7439 628.7705 681.1572 746.5394 817.7574 822.9821 867.3332 915.1144 931.1794 965.5985 978.7729 1031.5537 1071.9498 1079.8946 1108.4742 1153.5033 1190.5277 1236.4186 1263.6149 1274.4610 1282.9743 1339.6858 1358.0778 1376.0857 1382.0890 1403.0355 1428.6190 1449.5612 1456.1990 1460.8570 1496.2103 1499.8875 1751.6947 3023.8398 3058.9336 3076.9633 3080.6348 3095.0555 3102.7033 3111.5601 3135.9430 3180.6739 Zero-point correction (Hartree): 0.156704 TS.2-ONO2-1-pentoxyl.16Hshift.b.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95612189 Electronic state : 2-A Cartesian coordinates (Angs): O -1.663950 1.656701 -0.343456 H -2.529896 0.719547 -0.489417 C -3.039108 -0.408712 -0.494209 C -2.040289 -1.353719 0.134730 C -0.601995 -1.029077 -0.290381 C 0.004793 0.093536 0.544152 C -0.936775 1.272029 0.777597 H -3.181183 -0.574717 -1.560373 H -3.984934 -0.297800 0.029754 H -2.278785 -2.375967 -0.166721 H -2.121796 -1.334426 1.223638 H -0.598004 -0.710425 -1.334498 H 0.032259 -1.908608 -0.206622 H -0.346549 2.143282 1.079407 H -1.597375 1.027670 1.617113 O 1.150867 0.662233 -0.134494 H 0.338497 -0.280414 1.512263 N 2.303569 -0.091814 -0.090969 O 3.196501 0.379236 -0.721920 O 2.294461 -1.099392 0.562482 Rotational constants (GHz): 2.6616000 0.7778600 0.6700200 Vibrational harmonic frequencies (cm-1): i1475.5269 62.3190 80.6440 102.0881 160.3103 230.1743 270.0316 318.0235 322.5315 387.5417 443.6358 464.7127 611.4861 626.0459 665.7299 763.5374 805.1455 821.3404 872.4264 920.0076 931.2858 965.2565 982.9293 1025.8842 1078.2671 1085.1927 1113.6021 1149.8171 1187.8245 1230.7112 1261.5596 1277.2515 1285.6127 1340.4364 1363.8931 1371.7924 1382.6048 1408.7969 1425.4134 1446.8365 1455.0186 1461.1236 1495.4486 1499.7464 1751.9747 3025.5207 3057.5366 3069.5165 3077.2533 3092.7557 3101.2911 3106.1036 3144.6349 3179.1663 Zero-point correction (Hartree): 0.156646 TS.2-ONO2-1-pentoxyl.16Hshift.c.dmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95403633 Electronic state : 2-A Cartesian coordinates (Angs): O -1.351777 1.823444 0.266840 H -2.243110 1.117137 -0.314299 C -2.925728 0.148596 -0.694464 C -2.499610 -0.998578 0.183702 C -1.033722 -1.395496 -0.018848 C -0.082511 -0.201645 -0.096321 C -0.441043 0.945444 0.853786 H -2.680718 0.038836 -1.749613 H -3.947000 0.488274 -0.544556 H -3.126081 -1.874321 -0.002124 H -2.668567 -0.723552 1.226373 H -0.923716 -1.981840 -0.931740 H -0.715225 -2.029363 0.809625 H 0.457472 1.541536 1.042689 H -0.794445 0.550026 1.813370 O 1.199989 -0.769338 0.246929 H -0.029568 0.206120 -1.103963 N 2.306311 -0.037751 -0.150660 O 2.119710 0.967455 -0.776214 O 3.334886 -0.528876 0.192661 Rotational constants (GHz): 2.7308300 0.7717600 0.6648100 Vibrational harmonic frequencies (cm-1): i1552.8790 64.1479 77.1661 105.4671 166.8311 237.9489 282.1270 289.9506 354.6811 401.4264 411.5765 470.0159 519.8008 612.8121 693.2766 740.7667 809.5419 822.5110 887.3008 899.4770 928.4137 957.6800 1007.1969 1049.9543 1073.3931 1104.2450 1140.5199 1156.4879 1182.3556 1218.9063 1247.5948 1266.3946 1289.6085 1338.7006 1347.5219 1383.2367 1385.8099 1404.2021 1428.7469 1454.3298 1463.4060 1479.8707 1492.2244 1504.2534 1758.5074 3019.7995 3058.3483 3069.0826 3074.6149 3089.7494 3101.2351 3116.4340 3133.5234 3180.5533 Zero-point correction (Hartree): 0.156633 TS.2-ONO2-1-pentoxyl.16Hshift.c.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95219347 Electronic state : 2-A Cartesian coordinates (Angs): O -1.752779 1.784981 -0.003285 H -2.531811 0.781984 -0.151338 C -2.974042 -0.381519 -0.218801 C -1.964516 -1.259316 0.476236 C -0.594924 -1.268383 -0.212573 C -0.112849 0.132832 -0.590961 C -0.516311 1.253871 0.377714 H -3.077904 -0.560911 -1.287950 H -3.938270 -0.311069 0.277558 H -2.335514 -2.286057 0.528024 H -1.854712 -0.927792 1.510003 H -0.638134 -1.868637 -1.122457 H 0.129338 -1.735881 0.452439 H 0.203409 2.074915 0.287756 H -0.515204 0.919764 1.415653 O 1.293646 0.120598 -0.940355 H -0.535333 0.423057 -1.552501 N 2.182844 -0.068437 0.093298 O 3.309498 -0.188789 -0.270153 O 1.748395 -0.078692 1.213799 Rotational constants (GHz): 2.6737200 0.8071100 0.7250900 Vibrational harmonic frequencies (cm-1): i1552.6968 58.0521 69.8369 136.9263 207.6990 226.1274 275.1726 324.4844 367.5683 397.5607 430.8971 469.6419 508.0438 616.7339 678.8495 760.7661 793.4155 822.8300 882.6895 912.0884 935.7469 951.9996 980.0335 1046.8528 1078.1817 1087.9781 1129.5524 1158.3421 1175.6800 1226.9509 1248.6894 1263.8449 1286.9104 1337.9413 1355.9894 1381.7971 1394.7256 1402.6990 1426.5941 1454.0350 1462.7821 1476.0628 1491.9317 1502.7169 1753.1336 3041.2841 3057.2981 3077.2061 3091.5588 3098.9751 3104.4222 3112.5256 3137.6630 3178.4547 Zero-point correction (Hartree): 0.156852 TS.2-ONO2-1-pentoxyl.16Hshift.c.dtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95387468 Electronic state : 2-A Cartesian coordinates (Angs): O 2.031409 1.609460 0.503217 H 2.559427 0.446418 0.650518 C 2.796139 -0.763260 0.534893 C 2.017269 -1.210206 -0.674313 C 0.501924 -1.075487 -0.488732 C 0.059562 0.275694 0.081280 C 0.934302 1.458850 -0.343251 H 2.464172 -1.194363 1.478098 H 3.876842 -0.799320 0.425759 H 2.245087 -2.253860 -0.904914 H 2.344748 -0.632712 -1.540659 H 0.139724 -1.867668 0.164896 H 0.011477 -1.202601 -1.455814 H 0.346170 2.375693 -0.232100 H 1.223412 1.372982 -1.396324 O -1.257391 0.620390 -0.409736 H 0.027998 0.265208 1.169578 N -2.299602 -0.101744 0.134650 O -2.043851 -0.879067 1.011657 O -3.354793 0.160328 -0.350244 Rotational constants (GHz): 2.5823300 0.7688700 0.6713900 Vibrational harmonic frequencies (cm-1): i1482.5603 45.3663 76.2764 93.2400 180.3455 219.3823 269.4945 287.9003 363.2955 410.1126 426.2446 457.1908 515.7815 617.7644 693.3177 747.3938 801.7596 820.6835 888.7529 903.9950 924.3347 963.7834 1006.7823 1050.4380 1078.2539 1103.6240 1142.4207 1157.0531 1175.1737 1224.4187 1248.4671 1264.0682 1288.0431 1327.2389 1352.2144 1383.9072 1391.8244 1403.0512 1427.4814 1455.0508 1463.2497 1481.7241 1494.6928 1506.1906 1756.1311 3026.6917 3057.2079 3069.1724 3075.0859 3088.6192 3100.1672 3118.8094 3133.6302 3179.0907 Zero-point correction (Hartree): 0.156593 TS.2-ONO2-1-pentoxyl.16Hshift.c.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.94674404 Electronic state : 2-A Cartesian coordinates (Angs): O 0.611594 0.933498 1.550478 H 1.356315 -0.108192 1.361781 C 2.056760 -0.973682 0.836501 C 2.241201 -0.597615 -0.611739 C 0.924086 -0.379704 -1.364125 C 0.091535 0.824769 -0.878553 C 0.598669 1.601743 0.336106 H 1.467864 -1.874476 0.991002 H 2.971082 -0.969771 1.424478 H 2.789596 -1.394537 -1.121796 H 2.871133 0.290892 -0.690035 H 0.328112 -1.285723 -1.300168 H 1.147485 -0.228097 -2.419590 H -0.073728 2.455444 0.482312 H 1.583001 2.013370 0.077217 O -1.334995 0.572266 -0.779483 H 0.066819 1.560657 -1.683120 N -1.786445 -0.412413 0.083351 O -2.971612 -0.403913 0.199862 O -0.989495 -1.155069 0.577308 Rotational constants (GHz): 2.1062100 0.9895300 0.9787400 Vibrational harmonic frequencies (cm-1): i1379.4002 40.0578 78.1269 153.6091 191.6472 237.3470 284.8609 317.3884 351.4673 408.6109 437.7808 459.1251 602.6702 622.8900 683.7090 767.4005 783.4488 816.3327 864.3426 901.1467 920.8255 926.4067 975.3530 1027.3475 1070.8996 1102.3255 1133.6511 1142.2483 1204.6031 1236.3799 1268.3526 1275.1815 1294.8677 1356.4553 1365.0689 1379.2177 1387.7154 1404.2141 1428.8735 1445.4298 1458.2167 1464.5985 1493.3386 1503.4080 1760.3573 3005.7944 3047.0124 3049.6722 3083.5563 3086.1504 3101.7307 3107.7427 3156.0720 3186.9224 Zero-point correction (Hartree): 0.156856 TS.2-ONO2-1-pentoxyl.16Hshift.c.upp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95502123 Electronic state : 2-A Cartesian coordinates (Angs): O -0.427247 -1.016190 1.455984 H -1.191778 0.019381 1.435256 C -1.991278 0.888366 1.058987 C -2.528508 0.400284 -0.261164 C -1.453504 0.265269 -1.346028 C -0.159215 -0.415694 -0.898426 C -0.376765 -1.512547 0.158578 H -1.384883 1.789670 1.005245 H -2.723557 0.923802 1.861232 H -3.304556 1.077835 -0.626435 H -3.021403 -0.561945 -0.106984 H -1.189541 1.247907 -1.739025 H -1.858711 -0.309656 -2.179210 H 0.466197 -2.208034 0.148168 H -1.277596 -2.074951 -0.117132 O 0.642690 0.661606 -0.367301 H 0.360349 -0.834440 -1.758907 N 1.940329 0.333351 -0.034899 O 2.345770 -0.745703 -0.368276 O 2.513637 1.205650 0.535894 Rotational constants (GHz): 2.2677500 0.9263500 0.9083400 Vibrational harmonic frequencies (cm-1): i1458.0501 56.9342 86.6108 108.0677 204.7419 225.8166 276.7062 320.6942 350.3195 364.0734 466.2860 497.0484 589.7665 613.7203 742.6822 749.5678 814.2753 840.2518 861.1755 882.3008 900.5018 964.8333 983.0189 1038.8931 1046.5166 1082.9167 1147.4679 1155.9476 1168.7950 1227.1089 1247.2307 1264.7801 1292.1608 1346.3032 1352.7069 1374.3560 1386.7456 1399.6806 1428.1665 1448.6565 1462.6308 1478.2078 1484.8057 1500.4198 1758.7215 3016.5839 3053.3931 3075.3807 3080.2435 3085.6249 3106.1517 3111.9544 3122.7663 3186.3034 Zero-point correction (Hartree): 0.156809 TS.2-ONO2-1-pentoxyl.16Hshift.c.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -551.95252245 Electronic state : 2-A Cartesian coordinates (Angs): O 1.665603 1.653829 0.329908 H 1.829248 0.575642 1.027643 C 1.950124 -0.607552 1.332082 C 1.947597 -1.351323 0.023137 C 0.620488 -1.223933 -0.727869 C 0.072249 0.199890 -0.871717 C 1.129450 1.306566 -0.905387 H 1.094301 -0.806194 1.974787 H 2.891539 -0.637005 1.874264 H 2.151394 -2.412521 0.186554 H 2.765607 -0.978637 -0.597669 H -0.141852 -1.828510 -0.234673 H 0.732956 -1.639776 -1.729842 H 0.657846 2.223091 -1.276705 H 1.896435 1.005672 -1.630473 O -0.786581 0.551173 0.236613 H -0.514608 0.269265 -1.784775 N -2.047335 -0.006666 0.197835 O -2.695563 0.235500 1.166639 O -2.352329 -0.648784 -0.770090 Rotational constants (GHz): 2.0873900 0.9051800 0.8422000 Vibrational harmonic frequencies (cm-1): i1413.2112 48.1621 86.4577 108.4602 149.9190 213.5312 263.0761 296.5110 335.7012 375.6126 455.8045 477.7120 589.0228 613.8395 686.3274 788.2098 815.8268 824.8855 869.5108 889.5463 914.7187 962.9561 994.5817 1024.3680 1047.7833 1082.9386 1146.7177 1156.8522 1182.7645 1227.6061 1256.7866 1271.2238 1295.3319 1345.7202 1369.7560 1378.5022 1392.5711 1399.8750 1429.4595 1450.3958 1463.0804 1477.9290 1480.9808 1496.7631 1751.6494 3010.1628 3051.5586 3053.4218 3075.3729 3084.8504 3100.3178 3117.8827 3130.2497 3180.5466 Zero-point correction (Hartree): 0.156496 ################################################################################# 1-ONO2-2-Me-2-propoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 1-ONO2-2-isobutoxy.ttp 4.999e+41 0.00 0.00 9.999e+41 61.6 1-ONO2-2-isobutoxy.tph 3.518e+41 0.51 0.51 2.965e+41 18.3 1-ONO2-2-isobutoxy.pmt 3.500e+41 0.51 0.51 2.934e+41 18.1 1-ONO2-2-isobutoxy.mml 4.146e+41 1.90 1.90 3.349e+40 2.06 1-ONO2-2-isobutoxy.mtp 6.757e+41 4.62 4.62 2.752e+38 0.0169 Total 1.624e+42 100 1-ONO2-2-isobutoxy.mml ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67197468 Electronic state : 2-A Cartesian coordinates (Angs): C -1.351792 -0.102103 0.023128 C -0.270768 -0.404593 -1.048182 O -2.532103 -0.692905 -0.371856 C -0.958193 -0.586660 1.418648 C -1.715070 1.399123 0.056420 O 0.984288 -0.866464 -0.527748 H -0.602474 -1.261175 -1.629078 H -0.101919 0.441917 -1.709873 N 1.815197 0.113684 -0.030059 O 1.438645 1.252227 -0.098313 O 2.830548 -0.313092 0.418639 H -0.096910 -0.034063 1.793222 H -0.715060 -1.647495 1.406466 H -1.798358 -0.421893 2.089689 H -2.044548 1.729121 -0.927329 H -0.829773 1.959820 0.345954 H -2.513415 1.565260 0.775510 Rotational constants (GHz): 3.2837200 1.0677300 1.0110700 Vibrational harmonic frequencies (cm-1): 36.8032 72.6520 122.1560 218.6918 260.7576 291.6951 300.6803 327.6851 363.0076 373.0769 420.9085 504.6810 670.9808 706.1000 757.7365 822.3517 899.2591 929.0489 939.2485 957.6979 985.8287 1001.4856 1085.5390 1162.3471 1201.5486 1244.9817 1321.1378 1374.7118 1380.4465 1407.3934 1417.0187 1475.7262 1486.1416 1487.9098 1497.8745 1511.8101 1758.0227 3074.6665 3080.5797 3112.0812 3152.2162 3161.9022 3163.8189 3173.0545 3177.8265 Zero-point correction (Hartree): 0.131840 1-ONO2-2-isobutoxy.mtp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66845168 Electronic state : 2-A Cartesian coordinates (Angs): C -1.551831 0.088998 -0.011715 C -0.144904 0.695658 -0.017748 O -2.459675 1.124575 -0.020727 C -1.801347 -0.783598 -1.245379 C -1.812932 -0.704389 1.277598 O 0.781886 -0.399425 0.009019 H 0.008692 1.287698 -0.918922 H -0.000920 1.325615 0.858748 N 2.111470 -0.022515 0.002052 O 2.861182 -0.947000 0.025279 O 2.351311 1.150737 -0.025374 H -1.090225 -1.607943 -1.258388 H -1.677167 -0.195916 -2.154122 H -2.815025 -1.176360 -1.213903 H -1.697862 -0.060538 2.148242 H -1.095741 -1.521083 1.341260 H -2.823593 -1.104973 1.260607 Rotational constants (GHz): 3.5117100 0.8788700 0.8317000 Vibrational harmonic frequencies (cm-1): 38.4397 69.1228 137.5612 148.8329 214.9388 254.3680 267.8472 310.7173 340.6029 408.5235 496.6582 540.2662 634.8536 744.6044 801.9885 819.6916 921.3680 953.8833 960.7137 970.8056 1017.8986 1080.6492 1089.6326 1204.0314 1261.5068 1268.2490 1342.0171 1359.0290 1403.6442 1427.1037 1442.2996 1483.7936 1492.3482 1499.9381 1505.6416 1522.6345 1759.1887 3073.3460 3076.0762 3092.4459 3150.0307 3153.3430 3155.2213 3163.8935 3169.2655 Zero-point correction (Hartree): 0.132655 1-ONO2-2-isobutoxy.pmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67413382 Electronic state : 2-A Cartesian coordinates (Angs): C 1.365317 -0.053939 -0.108471 C 0.289111 -0.415453 0.917646 O 1.801771 -1.183473 -0.767868 C 0.900481 0.994367 -1.118126 C 2.606499 0.441256 0.659526 O -0.902725 -0.895468 0.279371 H 0.627343 -1.267468 1.504085 H 0.049344 0.419811 1.569757 N -1.902433 0.040634 0.071898 O -2.827088 -0.401129 -0.531591 O -1.746382 1.146356 0.508804 H 0.577911 1.900419 -0.607405 H 0.069350 0.611585 -1.709946 H 1.721162 1.226050 -1.793805 H 2.940340 -0.306658 1.376803 H 2.347501 1.358793 1.186761 H 3.411022 0.645352 -0.042720 Rotational constants (GHz): 3.3913300 1.0120000 0.9695800 Vibrational harmonic frequencies (cm-1): 57.6006 71.8407 104.6448 212.9867 248.7093 270.8107 286.6284 327.6058 347.1660 388.0972 444.9787 527.0290 676.6666 690.0284 785.5168 816.1066 902.6381 922.2826 927.5546 947.1492 993.0708 1013.4512 1086.9391 1132.4546 1215.5086 1268.5317 1331.2707 1371.3587 1382.2384 1403.7997 1425.4846 1469.4736 1478.0142 1488.7623 1494.2043 1518.3381 1760.9195 3071.0919 3072.3854 3112.5327 3147.7973 3151.8090 3160.5695 3167.6450 3175.8475 Zero-point correction (Hartree): 0.131791 1-ONO2-2-isobutoxy.tph ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67413389 Electronic state : 2-A Cartesian coordinates (Angs): C 1.365473 -0.054018 0.108386 C 0.289086 -0.414781 -0.917767 O 1.801699 -1.183924 0.767314 C 2.606707 0.441297 -0.659433 C 0.900905 0.993982 1.118508 O -0.902664 -0.895151 -0.279505 H 0.049208 0.421043 -1.569124 H 0.627107 -1.266333 -1.504999 N -1.902655 0.040629 -0.071889 O -2.827296 -0.401572 0.531312 O -1.746765 1.146592 -0.508240 H 2.347793 1.358948 -1.186517 H 2.940601 -0.306476 -1.376831 H 3.411158 0.645234 0.042939 H 0.070105 0.610959 1.710588 H 0.577973 1.900069 0.608071 H 1.721825 1.225718 1.793877 Rotational constants (GHz): 3.3915400 1.0118600 0.9694300 Vibrational harmonic frequencies (cm-1): 57.5762 71.8357 104.3359 212.8809 248.5809 270.6033 286.1633 327.3976 347.0480 388.0743 445.0045 527.0115 676.6481 690.0136 785.5144 816.0987 902.6428 922.2760 927.5633 947.1031 993.0323 1013.4305 1086.8471 1132.4027 1215.4888 1268.5519 1331.2895 1371.3546 1382.2182 1403.7797 1425.4972 1469.4992 1478.0400 1488.7148 1494.1375 1518.1968 1760.8890 3071.1348 3072.4037 3112.5104 3147.9104 3151.7990 3160.5528 3167.6538 3175.8439 Zero-point correction (Hartree): 0.131786 1-ONO2-2-isobutoxy.ttp ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.96603349 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.87917716 T1 diagnostic: 0.021083 E(MP2/Aug-CC-pVTZ) (Hartree): -511.84403471 E(MP3/Aug-CC-pVTZ) (Hartree): -511.86230950 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.85007350 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.86664189 E(PUHF/Aug-CC-pVTZ) (Hartree): -510.02362676 E(UHF/Aug-CC-pVTZ) (Hartree): -510.01655941 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67481642 Electronic state : 2-A Cartesian coordinates (Angs): C 1.514928 0.047062 0.064871 C 0.153161 -0.623456 -0.106676 O 1.695003 0.461764 1.366279 C 2.602726 -1.023849 -0.148284 C 1.714258 1.216974 -0.899096 O -0.823193 0.408787 0.085681 H 0.039110 -1.050523 -1.102811 H 0.018446 -1.397606 0.646714 N -2.130455 -0.023595 -0.004041 O -2.312703 -1.185640 -0.238581 O -2.926236 0.844532 0.166118 H 2.534269 -1.395372 -1.170150 H 2.471488 -1.850965 0.546874 H 3.582289 -0.578472 0.006828 H 0.999881 2.008993 -0.686635 H 1.571669 0.883825 -1.927415 H 2.722625 1.609360 -0.785981 Rotational constants (GHz): 3.5929800 0.8841500 0.8230300 Vibrational harmonic frequencies (cm-1): 59.8413 66.7810 139.1459 160.2747 208.8512 243.8927 271.1216 301.5190 336.7022 389.2163 412.9204 527.0452 639.9917 740.8998 820.5516 825.3861 919.6436 930.8345 945.1042 962.3645 993.2917 1015.5482 1093.1219 1146.8176 1208.9182 1269.5229 1301.7197 1368.3635 1382.2910 1404.8106 1432.8752 1474.2693 1486.2906 1494.8397 1503.9185 1518.2414 1760.0128 3073.1717 3074.5570 3089.3043 3149.2203 3151.7177 3157.0838 3167.6902 3169.5104 Zero-point correction (Hartree): 0.131653 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-2-isobutoxy_ts1.tmh 6.570e+41 0.00 0.00 1.314e+42 58.8 1-ONO2-2-isobutoxy_ts1.mpl 5.194e+41 0.25 0.25 6.842e+41 30.6 1-ONO2-2-isobutoxy_ts1.tth 8.730e+41 1.37 1.37 1.736e+41 7.77 1-ONO2-2-isobutoxy_ts1.mph 6.077e+41 1.77 1.77 6.151e+40 2.75 Total 2.233e+42 100 1-ONO2-2-isobutoxy_ts1.mph ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65085683 Electronic state : 2-A Cartesian coordinates (Angs): C 1.624126 -0.074102 0.172490 C 0.127922 -0.461877 -1.156332 O 2.427261 -0.901676 -0.318586 C 1.856705 1.407385 -0.084284 C 0.939214 -0.411265 1.486816 O -1.026482 -0.887129 -0.544068 H 0.064374 0.497362 -1.652687 H 0.543792 -1.298283 -1.696896 N -1.847517 0.128701 -0.017508 O -2.789671 -0.306021 0.554703 O -1.508864 1.258523 -0.206701 H 0.960045 2.001438 0.077947 H 2.232793 1.555036 -1.094514 H 2.624238 1.742654 0.616114 H 0.635170 -1.454513 1.504291 H 0.090490 0.238305 1.696614 H 1.675969 -0.253324 2.276769 Rotational constants (GHz): 3.0237700 1.0267900 0.9826300 Vibrational harmonic frequencies (cm-1): i492.7670 39.5691 72.5007 108.1269 213.8625 227.4646 240.3146 252.4236 292.9551 378.0525 409.5676 456.6562 508.8083 623.4962 648.0694 753.1421 790.8009 800.9745 890.7985 906.1941 960.8210 989.9901 1074.1895 1100.9570 1159.0362 1227.3368 1240.6727 1376.6308 1385.4401 1395.1758 1460.5092 1468.7832 1473.4166 1482.2258 1492.9199 1541.0430 1790.3311 3065.0540 3068.7274 3134.4242 3139.8317 3156.5534 3171.6072 3175.1560 3286.7158 Zero-point correction (Hartree): 0.128560 1-ONO2-2-isobutoxy_ts1.mpl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.94355054 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.85175656 T1 diagnostic: 0.029537 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81066950 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82395040 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83236921 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.84017310 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99472814 E(UHF/Aug-CC-pVTZ) (Hartree): -509.96984066 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65314732 Electronic state : 2-A Cartesian coordinates (Angs): C -1.681223 -0.155488 0.128692 C -0.139003 0.156646 -1.165454 O -2.387580 -0.790821 -0.679048 C -0.946077 -0.902132 1.230217 C -2.018808 1.292756 0.445221 O 0.883749 0.816747 -0.531757 H 0.074814 -0.849978 -1.490927 H -0.632855 0.832943 -1.848508 N 1.917389 0.001996 -0.001381 O 2.676185 0.629444 0.658567 O 1.901351 -1.155466 -0.278778 H -0.131449 -0.315461 1.655265 H -0.579985 -1.858798 0.866456 H -1.665440 -1.087639 2.030487 H -2.478479 1.765923 -0.419385 H -1.145298 1.856840 0.768922 H -2.742011 1.292278 1.263429 Rotational constants (GHz): 3.0488400 0.9868700 0.9483100 Vibrational harmonic frequencies (cm-1): i461.1799 53.8003 69.8890 101.0542 204.1634 209.4201 230.9717 291.6400 313.4681 395.1087 407.7232 446.6510 504.0727 619.1897 626.5299 735.5994 788.0185 795.1412 878.0632 904.5930 953.9443 978.6778 1076.1968 1094.0663 1150.4673 1216.6749 1236.8093 1375.9544 1387.9459 1395.9492 1457.9095 1471.4006 1475.8592 1486.5754 1492.7672 1569.3045 1799.2015 3060.4791 3064.4344 3125.7088 3133.9738 3164.7470 3165.9011 3169.9936 3293.6264 Zero-point correction (Hartree): 0.128429 1-ONO2-2-isobutoxy_ts1.tmh ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.94372034 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.85177827 T1 diagnostic: 0.029695 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81139785 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82395006 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83229568 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83954201 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99301296 E(UHF/Aug-CC-pVTZ) (Hartree): -509.96905099 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65324348 Electronic state : 2-A Cartesian coordinates (Angs): C -1.471254 0.028818 -0.342587 C -0.137669 -0.273072 1.175777 O -0.686119 -0.224859 -1.276543 C -2.509174 -1.002181 0.067088 C -1.825180 1.480691 -0.054888 O 0.936399 0.511323 0.891184 H -0.667860 0.137708 2.025052 H 0.015688 -1.340888 1.108297 N 1.868341 -0.060825 -0.032062 O 1.832771 -1.239078 -0.170455 O 2.584173 0.760442 -0.492355 H -2.822064 -0.886226 1.104574 H -2.123379 -2.004750 -0.102184 H -3.389810 -0.860607 -0.563051 H -0.938204 2.104622 -0.135348 H -2.293710 1.610641 0.919494 H -2.537173 1.797112 -0.819390 Rotational constants (GHz): 3.0546900 1.0575600 1.0019600 Vibrational harmonic frequencies (cm-1): i484.2094 51.7384 63.4211 111.9399 190.4697 197.9070 215.2973 229.9223 292.9259 381.4792 413.9380 478.3815 514.0989 610.7350 623.7381 704.7009 792.1894 794.8747 867.7913 904.3777 955.0044 985.1653 1076.2147 1082.8366 1172.9703 1224.8983 1235.7716 1380.4028 1387.5782 1395.0435 1461.1835 1469.3380 1474.8735 1480.7997 1492.6223 1571.5036 1817.1462 3059.5296 3065.6456 3126.3956 3135.3441 3145.9044 3163.5764 3168.7217 3274.6631 Zero-point correction (Hartree): 0.128131 1-ONO2-2-isobutoxy_ts1.tth ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65114706 Electronic state : 2-A Cartesian coordinates (Angs): C 1.630662 -0.043165 0.290872 C 0.142127 -0.575527 -1.003611 O 1.879566 -1.188715 0.714636 C 2.563800 0.583772 -0.735340 C 0.881104 0.928407 1.188810 O -0.969761 -0.945944 -0.297223 H 0.037278 0.318653 -1.602931 H 0.599740 -1.453995 -1.434170 N -1.923365 0.072220 -0.066823 O -2.786413 -0.285656 0.661033 O -1.760104 1.116973 -0.620029 H 2.117957 1.441501 -1.236350 H 2.876568 -0.161080 -1.464556 H 3.452716 0.926498 -0.202530 H 0.115966 0.398847 1.754140 H 0.447286 1.761306 0.639554 H 1.603581 1.328548 1.902884 Rotational constants (GHz): 3.1305800 0.9748800 0.9488000 Vibrational harmonic frequencies (cm-1): i507.1667 35.7816 69.9551 104.0880 192.5466 212.4465 218.6699 255.9906 266.9078 385.3379 407.0614 472.8417 512.0655 623.1440 638.2569 724.3708 790.4430 796.3039 884.5980 905.5208 957.8158 981.8209 1075.7798 1090.0421 1161.4256 1230.1407 1234.8351 1375.3125 1386.2228 1394.5612 1459.8630 1469.5463 1475.3724 1481.7982 1499.9654 1558.5299 1794.1375 3062.1885 3065.3796 3132.0945 3135.3179 3152.2310 3159.3966 3166.7133 3282.1778 Zero-point correction (Hartree): 0.128213 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-2-isobutoxy_ts2.mtl 1.208e+42 0.00 0.00 2.417e+42 50.1 1-ONO2-2-isobutoxy_ts2.mml 5.516e+41 0.02 0.02 1.059e+42 22 1-ONO2-2-isobutoxy_ts2.ppl 5.523e+41 0.20 0.20 7.857e+41 16.3 1-ONO2-2-isobutoxy_ts2.mpt 7.173e+41 0.96 0.96 2.814e+41 5.84 1-ONO2-2-isobutoxy_ts2.pth 1.683e+42 1.90 1.90 1.370e+41 2.84 1-ONO2-2-isobutoxy_ts2.ttt 1.551e+42 2.12 2.12 8.659e+40 1.8 1-ONO2-2-isobutoxy_ts2.mpp 5.245e+41 1.99 1.99 3.642e+40 0.755 1-ONO2-2-isobutoxy_ts2.pmt 9.091e+41 2.72 2.72 1.834e+40 0.38 Total 4.821e+42 100 1-ONO2-2-isobutoxy_ts2.mml ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.93921595 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.84846940 T1 diagnostic: 0.024847 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81397001 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82488411 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83036279 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83673781 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.98927206 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97003341 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64782480 Electronic state : 2-A Cartesian coordinates (Angs): C 1.357118 -0.391368 -0.070143 C 0.278463 -0.023109 -1.095447 O 2.420022 -0.814024 -0.540810 C 1.973894 1.547522 0.397697 C 0.895595 -0.808006 1.314029 O -0.798719 0.748943 -0.556076 H 0.707870 0.603299 -1.872080 H -0.101969 -0.940011 -1.540875 N -1.856574 0.022516 -0.024696 O -1.834189 -1.168936 -0.137339 O -2.674857 0.715532 0.489802 H 1.022420 1.991322 0.657308 H 2.423030 1.853656 -0.535427 H 2.657607 1.331497 1.204720 H 0.415895 -1.784141 1.223595 H 0.180507 -0.113267 1.751289 H 1.762184 -0.902319 1.962904 Rotational constants (GHz): 2.9794600 1.0427300 0.9721000 Vibrational harmonic frequencies (cm-1): i548.6856 61.1980 71.8565 104.3313 162.4741 205.9549 236.7043 267.5428 287.3652 384.0318 430.8262 448.2125 493.9823 625.2373 647.0504 682.1806 688.2045 782.3072 816.1957 897.3528 936.5000 975.8126 1021.3887 1072.4787 1083.3284 1235.6551 1292.9713 1356.0677 1391.5758 1405.6810 1424.8797 1437.5999 1472.3893 1478.4012 1490.7919 1586.2058 1766.9546 3069.7006 3111.9989 3116.9780 3142.0675 3173.2281 3177.0758 3275.8505 3282.2269 Zero-point correction (Hartree): 0.127739 1-ONO2-2-isobutoxy_ts2.mpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64480905 Electronic state : 2-A Cartesian coordinates (Angs): C 1.365828 -0.403631 0.031280 C 0.253856 -0.521852 -1.035375 O 2.489933 -0.789853 -0.315512 C 1.788872 1.642010 -0.058907 C 0.938501 -0.461116 1.487284 O -1.016687 -0.902550 -0.492018 H 0.150541 0.371605 -1.643391 H 0.514767 -1.366036 -1.668634 N -1.811135 0.130781 -0.038251 O -1.408121 1.253261 -0.181900 O -2.827214 -0.241745 0.452668 H 0.811376 2.052457 0.149358 H 2.154601 1.728079 -1.071680 H 2.535201 1.708332 0.718277 H 0.555894 -1.463833 1.686676 H 0.159586 0.257957 1.733049 H 1.810342 -0.289394 2.112510 Rotational constants (GHz): 2.9729200 1.0638800 0.9861300 Vibrational harmonic frequencies (cm-1): i567.2270 54.1975 71.1746 117.5363 176.5348 214.7273 248.4063 264.9005 280.0215 342.2737 437.5498 447.7622 501.7255 632.6329 653.2152 679.2348 697.0836 771.0035 819.8051 921.1846 950.4957 974.5650 1012.8250 1062.8927 1093.9655 1223.4158 1300.5941 1358.3623 1392.2334 1404.3576 1426.0141 1439.8227 1474.2093 1476.9969 1488.2412 1575.8576 1760.1997 3069.7131 3114.9045 3123.6630 3143.7084 3177.6410 3182.9145 3278.4847 3285.3091 Zero-point correction (Hartree): 0.127856 1-ONO2-2-isobutoxy_ts2.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64606319 Electronic state : 2-A Cartesian coordinates (Angs): C 1.545468 -0.072128 -0.215592 C 0.299268 -0.242002 -1.090258 O 2.436270 0.647703 -0.680759 C 0.786402 1.262223 1.214460 C 1.876689 -1.216052 0.724106 O -0.792386 -0.859522 -0.399353 H 0.007892 0.706148 -1.527315 H 0.553390 -0.944374 -1.885644 N -1.846009 -0.029659 -0.037846 O -1.846978 1.097891 -0.438080 O -2.645238 -0.584157 0.647345 H 0.035827 0.653654 1.702306 H 0.438025 2.069774 0.588703 H 1.698591 1.434640 1.765040 H 2.239207 -2.044174 0.110415 H 1.013235 -1.561947 1.285973 H 2.675586 -0.913672 1.395925 Rotational constants (GHz): 2.9584000 1.0331100 0.9875700 Vibrational harmonic frequencies (cm-1): i537.3535 50.0118 67.9068 101.1746 184.9574 209.0189 232.0646 248.3831 271.6192 380.2573 417.8702 439.1397 492.6671 598.9559 641.6056 671.6511 691.1973 792.2547 814.7366 885.4455 928.8901 975.4230 1027.6213 1064.2123 1097.1733 1236.5530 1283.9573 1352.7265 1390.1762 1407.4268 1427.3262 1438.7519 1470.4392 1479.3643 1482.6906 1591.2261 1764.4600 3064.6457 3092.2452 3110.2486 3143.8898 3183.6299 3194.0576 3268.5394 3288.8041 Zero-point correction (Hartree): 0.127476 1-ONO2-2-isobutoxy_ts2.mtl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.93873836 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.84856973 T1 diagnostic: 0.025203 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81265419 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82460752 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.82958984 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83692087 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99255872 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97276365 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64741134 Electronic state : 2-A Cartesian coordinates (Angs): C 1.572217 -0.322559 0.195202 C 0.135497 -0.776440 -0.070585 O 2.456814 -1.102548 -0.174889 C 1.745990 1.084898 -1.350145 C 1.791585 0.608396 1.371356 O -0.741323 0.343428 0.098466 H 0.048671 -1.189553 -1.072337 H -0.112545 -1.547768 0.660018 N -2.087868 0.032935 0.005360 O -2.375803 -1.109983 -0.204386 O -2.795497 0.978719 0.149008 H 0.918449 1.739309 -1.115215 H 1.644037 0.447887 -2.216135 H 2.741449 1.445811 -1.140231 H 1.582634 0.040102 2.281094 H 1.134047 1.473116 1.353749 H 2.833068 0.917855 1.390978 Rotational constants (GHz): 3.1573300 0.8806100 0.8360800 Vibrational harmonic frequencies (cm-1): i538.5500 50.8281 62.5565 122.6165 143.2525 188.6953 205.3220 229.6317 250.5440 292.6538 408.2789 441.1096 502.3447 616.1801 631.9521 649.4948 747.9373 819.0818 824.7370 913.7264 953.5189 973.5401 1024.2039 1070.9800 1104.1615 1235.0468 1256.9108 1351.3859 1392.3902 1416.8984 1425.0872 1436.0626 1477.1190 1478.0715 1500.8061 1592.8540 1764.4863 3063.9876 3087.2165 3114.3502 3144.4318 3159.7258 3184.9730 3279.3950 3284.0415 Zero-point correction (Hartree): 0.127287 1-ONO2-2-isobutoxy_ts2.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64329578 Electronic state : 2-A Cartesian coordinates (Angs): C -1.470530 -0.309946 0.099286 C -0.285855 -0.705168 -0.792549 O -1.568362 -0.793949 1.228871 C -0.853309 1.613263 0.698429 C -2.703353 0.092425 -0.692038 O 0.891954 -0.962195 -0.034250 H -0.537524 -1.666358 -1.245358 H -0.091962 0.017469 -1.578096 N 1.881266 0.006372 -0.090442 O 2.801792 -0.240053 0.619163 O 1.723337 0.945102 -0.820931 H -0.616402 2.069401 -0.252557 H -0.024626 1.380590 1.350872 H -1.765335 1.920621 1.187191 H -3.097802 -0.803259 -1.177553 H -2.485317 0.830965 -1.461173 H -3.461385 0.471291 -0.011815 Rotational constants (GHz): 3.0839900 1.0127300 0.9666500 Vibrational harmonic frequencies (cm-1): i547.1450 36.9874 70.1315 112.7727 180.8127 200.3536 231.5307 234.0968 276.4340 351.7267 396.5304 443.1681 546.2944 609.4154 638.5080 683.3693 691.0071 807.2887 823.4409 912.2921 940.2925 960.4230 1004.2202 1068.0560 1108.2042 1192.2408 1303.4648 1369.1071 1391.8046 1408.0179 1414.8643 1443.7368 1473.7327 1481.9239 1485.0093 1604.8460 1762.6105 3062.3886 3086.0413 3112.9097 3135.0591 3174.5749 3181.3981 3278.0654 3280.9614 Zero-point correction (Hartree): 0.127509 1-ONO2-2-isobutoxy_ts2.ppl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.93886016 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.84827143 T1 diagnostic: 0.025499 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81222698 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82402305 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.82958643 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83666665 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99092094 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97065034 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64738985 Electronic state : 2-A Cartesian coordinates (Angs): C 1.181182 -0.287542 -0.172412 C 0.262320 -0.199921 1.053138 O 0.673788 -0.202975 -1.295520 C 1.944561 1.656553 -0.088439 C 2.459588 -1.069259 0.057560 O -0.877135 0.594786 0.775431 H -0.030706 -1.209978 1.342368 H 0.738372 0.287565 1.900145 N -1.849624 -0.044706 -0.000488 O -1.795565 -1.234622 -0.085022 O -2.647882 0.713744 -0.444141 H 2.513812 1.617894 0.830664 H 1.018549 2.212550 -0.075164 H 2.508775 1.683277 -1.008202 H 2.205593 -2.130980 0.038616 H 2.919200 -0.841225 1.017994 H 3.162216 -0.872610 -0.748068 Rotational constants (GHz): 3.0214100 1.0865700 0.9947000 Vibrational harmonic frequencies (cm-1): i564.3670 62.0935 73.1286 121.3151 154.3961 198.1359 214.1509 234.0515 301.9145 362.1866 396.0769 457.2104 545.8901 616.9565 642.3725 678.2812 689.1861 811.5070 814.5326 911.1126 946.7363 954.6736 1002.6514 1070.1580 1115.9850 1193.7206 1293.8441 1369.6297 1394.3739 1406.0074 1421.8636 1440.4565 1473.2422 1479.8434 1484.2877 1598.2924 1781.2485 3065.9250 3094.6710 3109.8887 3136.9204 3158.4434 3171.6867 3269.7073 3285.3568 Zero-point correction (Hartree): 0.127587 1-ONO2-2-isobutoxy_ts2.pth ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64427021 Electronic state : 2-A Cartesian coordinates (Angs): C -1.521609 -0.170496 0.321046 C -0.140711 -0.678698 -0.104271 O -1.643229 0.459620 1.373752 C -1.669012 1.452231 -1.006302 C -2.663375 -1.013101 -0.220715 O 0.803787 0.347246 0.186579 H 0.081682 -1.569130 0.486756 H -0.103078 -0.938549 -1.160859 N 2.119451 -0.026308 -0.010653 O 2.893623 0.845522 0.223135 O 2.326717 -1.146427 -0.386772 H -1.496825 0.958774 -1.953522 H -0.881418 2.086334 -0.629861 H -2.682142 1.757167 -0.792357 H -2.645382 -1.973947 0.298752 H -2.580374 -1.200050 -1.289354 H -3.607556 -0.523743 0.002919 Rotational constants (GHz): 3.2684500 0.8786800 0.8172500 Vibrational harmonic frequencies (cm-1): i552.8015 45.5007 59.6702 110.1533 131.8983 179.5811 206.9543 228.8245 239.8731 299.2693 368.3019 445.3236 546.3673 602.3411 634.1049 643.6277 743.0594 820.4116 868.8253 934.3575 949.0579 968.0708 1003.5720 1068.2769 1118.5926 1195.8988 1269.0952 1366.1273 1392.9770 1419.0317 1421.3201 1438.9589 1475.0942 1484.2248 1505.8810 1600.9838 1761.2710 3064.3341 3079.4340 3112.7668 3135.3163 3141.3059 3176.8224 3272.2790 3290.6637 Zero-point correction (Hartree): 0.127167 1-ONO2-2-isobutoxy_ts2.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64405033 Electronic state : 2-A Cartesian coordinates (Angs): C -1.422174 -0.300108 0.212185 C -0.138721 0.525638 0.053269 O -1.851756 -0.499093 1.352037 C -2.720944 1.276288 -0.319198 C -1.735716 -1.260515 -0.918300 O 0.905413 -0.459245 0.122405 H -0.078009 1.042699 -0.902109 H -0.044900 1.226019 0.879594 N 2.180301 0.060273 -0.020826 O 3.032552 -0.767383 0.029974 O 2.276935 1.245075 -0.175357 H -2.440453 1.445041 -1.349574 H -2.437845 2.029425 0.401397 H -3.661009 0.776579 -0.142610 H -1.073128 -2.120658 -0.808982 H -1.563094 -0.819873 -1.898265 H -2.763486 -1.603793 -0.833890 Rotational constants (GHz): 3.3241800 0.8428700 0.7754900 Vibrational harmonic frequencies (cm-1): i538.1800 50.7581 63.0060 116.9005 132.3246 161.1337 210.3731 224.7546 239.0659 279.8251 398.7279 465.3048 538.6480 603.0282 627.8528 637.3279 745.5530 819.5441 832.8223 934.3088 953.0254 967.5292 1036.9180 1070.0092 1081.2689 1220.4377 1279.1675 1365.8300 1395.9273 1418.1056 1419.9370 1438.0430 1476.5481 1482.7122 1504.8390 1592.6125 1763.4117 3070.8093 3101.7309 3113.0808 3142.2619 3170.4396 3174.2890 3274.2551 3285.1265 Zero-point correction (Hartree): 0.127303 ################################################################################# 2-ONO2-2-Me-1-propoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-1-isobutoxy.mtt 3.233e+41 0.00 0.00 3.233e+41 42.7 2-ONO2-1-isobutoxy.mmt 2.610e+41 0.51 0.51 2.204e+41 29.1 2-ONO2-1-isobutoxy.pml 3.537e+41 0.94 0.94 1.442e+41 19.1 2-ONO2-1-isobutoxy.ptl 3.418e+41 1.43 1.43 6.106e+40 8.07 2-ONO2-1-isobutoxy.tmt 1.639e+41 2.28 2.28 7.030e+39 0.929 2-ONO2-1-isobutoxy.ppl 6.540e+41 4.51 4.51 6.424e+38 0.0849 2-ONO2-1-isobutoxy.ptt 2.352e+41 6.00 6.00 1.877e+37 0.00248 2-ONO2-1-isobutoxy.mtp 4.609e+41 7.22 7.22 4.656e+36 0.000615 Total 7.566e+41 100 2-ONO2-1-isobutoxy.mmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67359432 Electronic state : 2-A Cartesian coordinates (Angs): C -0.644170 0.369098 0.105538 C -1.143380 -0.919257 -0.568631 O 0.695156 0.710837 -0.378488 C -1.452069 1.546299 -0.418690 C -0.698991 0.299444 1.619681 O -2.477727 -1.116583 -0.391774 H -0.874651 -0.929999 -1.635459 H -0.664625 -1.808759 -0.128838 N 1.742402 -0.138156 -0.100429 O 2.800323 0.311360 -0.407295 O 1.498727 -1.208401 0.389543 H -2.497189 1.399437 -0.152754 H -1.368339 1.615820 -1.502506 H -1.095816 2.474705 0.023160 H -0.104138 -0.519297 2.014847 H -1.737152 0.144880 1.911392 H -0.355084 1.239101 2.049889 Rotational constants (GHz): 2.8752000 1.1497400 1.0392200 Vibrational harmonic frequencies (cm-1): 63.6320 91.9919 140.4550 195.7270 210.0563 261.8920 271.2180 316.7856 357.6054 400.5568 426.3935 456.7288 653.6949 758.2161 778.8928 797.3162 822.9605 929.3028 952.2174 986.6309 1009.8173 1022.8163 1099.3988 1106.5200 1172.5792 1284.8209 1296.0323 1355.0995 1377.5210 1403.3720 1406.6162 1423.3310 1483.7053 1489.7653 1503.9009 1519.7050 1750.0806 2968.7425 3007.2853 3075.8211 3080.0161 3150.8097 3154.9835 3164.8178 3171.6893 Zero-point correction (Hartree): 0.130656 2-ONO2-1-isobutoxy.mtp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66807932 Electronic state : 2-A Cartesian coordinates (Angs): C 0.619763 0.121205 0.000029 C 1.706821 -1.001264 0.000366 O -0.558880 -0.744252 0.000240 C 0.721672 0.940549 1.273315 C 0.721821 0.939789 -1.273711 O 2.928505 -0.383012 -0.000100 H 1.554976 -1.602081 0.902796 H 1.554608 -1.603021 -0.901367 N -1.810018 -0.163202 -0.000008 O -1.885774 1.033220 -0.000131 O -2.688461 -0.966076 0.000008 H 1.725183 1.358785 1.334198 H 0.562617 0.304566 2.143648 H 0.000352 1.751429 1.281546 H 0.563572 0.303192 -2.143743 H 1.725142 1.358530 -1.334376 H 0.000097 1.750298 -1.282783 Rotational constants (GHz): 3.3941100 1.0519700 0.9797000 Vibrational harmonic frequencies (cm-1): 55.4056 64.9731 111.8913 177.4334 218.2542 242.2633 306.7154 333.8519 356.3270 360.8299 454.9992 461.2630 630.5335 754.7144 793.9155 817.9095 887.7006 950.6993 953.2676 1007.9288 1013.4146 1089.5978 1097.5872 1177.9165 1250.2675 1307.3671 1310.2476 1400.7864 1409.4795 1426.4661 1481.0410 1496.0187 1497.3703 1512.4428 1538.1205 1755.0523 2666.5792 3019.7522 3080.5562 3082.8616 3140.7094 3152.9985 3182.7754 3186.0547 3409.2215 Zero-point correction (Hartree): 0.135837 2-ONO2-1-isobutoxy.mtt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.96430237 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.87684944 T1 diagnostic: 0.021146 E(MP2/Aug-CC-pVTZ) (Hartree): -511.84270381 E(MP3/Aug-CC-pVTZ) (Hartree): -511.85967834 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.84874627 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.86400831 E(PUHF/Aug-CC-pVTZ) (Hartree): -510.01814706 E(UHF/Aug-CC-pVTZ) (Hartree): -510.01105560 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67354785 Electronic state : 2-A Cartesian coordinates (Angs): C 0.609983 0.135188 0.000092 C 1.713406 -0.938064 -0.000536 O -0.558481 -0.744057 -0.000149 C 0.704164 0.959208 1.270812 C 0.703961 0.960458 -1.269843 O 2.974436 -0.431119 -0.000196 H 1.605962 -1.601771 0.872329 H 1.606126 -1.600502 -0.874407 N -1.814452 -0.179439 -0.000078 O -2.686727 -0.990412 -0.000053 O -1.902308 1.016247 -0.000089 H 1.721768 1.343009 1.345370 H 0.507110 0.334212 2.142292 H 0.013809 1.796670 1.264573 H 0.505362 0.336611 -2.141798 H 1.721963 1.343099 -1.344917 H 0.014611 1.798728 -1.262144 Rotational constants (GHz): 3.3873100 1.0416500 0.9688800 Vibrational harmonic frequencies (cm-1): 64.8635 91.6124 128.2897 169.8351 224.6472 236.8231 292.8887 337.6457 342.5187 370.7495 433.0082 467.0513 477.3818 663.0265 754.9742 809.8515 820.8783 914.2356 948.6698 974.7968 1002.2136 1025.1042 1079.8812 1102.0869 1178.4365 1292.1428 1302.1686 1347.9049 1388.7734 1404.2968 1405.3662 1427.5614 1482.5168 1497.4012 1501.5473 1518.3968 1752.8248 2964.2070 2989.8466 3071.1836 3073.8155 3140.6447 3142.5957 3178.6301 3180.4728 Zero-point correction (Hartree): 0.129796 2-ONO2-1-isobutoxy.pml ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67258889 Electronic state : 2-A Cartesian coordinates (Angs): C 0.794454 -0.406137 -0.012640 C 1.195539 0.889906 0.700330 O -0.449651 -0.235048 -0.761558 C 1.770995 -0.681835 -1.145891 C 0.720619 -1.580935 0.948457 O 1.266861 1.985602 -0.101946 H 0.482908 1.142818 1.499895 H 2.156144 0.730269 1.213951 N -1.611307 0.043265 -0.081667 O -1.559568 0.193826 1.110556 O -2.563091 0.104089 -0.792696 H 2.769424 -0.821464 -0.733076 H 1.786536 0.158051 -1.837877 H 1.482072 -1.583440 -1.682670 H 0.095270 -1.372604 1.811717 H 1.727434 -1.813809 1.294823 H 0.333303 -2.456426 0.428504 Rotational constants (GHz): 2.3495500 1.3095900 1.1860000 Vibrational harmonic frequencies (cm-1): 51.0523 70.1163 152.0194 200.9597 209.3667 263.9899 269.3403 348.0832 354.9958 374.6175 417.3598 561.2966 583.9948 630.5253 764.3972 820.9679 832.3963 927.3253 943.8742 956.3248 990.2558 1028.9655 1091.1052 1099.6783 1220.2507 1256.3679 1299.2418 1366.2962 1367.9608 1407.3051 1409.5820 1427.0893 1482.3966 1493.4138 1501.9050 1519.8038 1748.6900 2976.5663 3005.0152 3074.0528 3078.0170 3143.7501 3154.7443 3162.1512 3174.1214 Zero-point correction (Hartree): 0.130338 2-ONO2-1-isobutoxy.ppl ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66702892 Electronic state : 2-A Cartesian coordinates (Angs): C -0.961696 -0.208894 -0.022528 C -1.044843 1.278736 -0.376664 O 0.272391 -0.725319 -0.597696 C -1.129378 -0.441618 1.472916 C -2.012653 -0.981673 -0.803533 O 0.026253 2.017418 0.028959 H -1.044454 1.385194 -1.476635 H -1.992425 1.709224 -0.023758 N 1.498479 -0.345479 -0.045404 O 1.575674 -0.237625 1.140688 O 2.354930 -0.244988 -0.864868 H -2.186275 -0.316683 1.711188 H -0.549619 0.255498 2.068922 H -0.833459 -1.456126 1.733088 H -1.828150 -0.908421 -1.874067 H -2.999474 -0.574647 -0.584501 H -1.998065 -2.030884 -0.514209 Rotational constants (GHz): 2.3606500 1.3810100 1.2669900 Vibrational harmonic frequencies (cm-1): 20.9666 87.1882 122.2119 217.2772 236.6055 245.1197 292.8141 329.1007 346.0806 390.4243 415.3231 568.0336 584.7958 741.7485 770.9925 799.2158 839.0317 911.2357 950.9744 963.8639 976.1051 1024.6341 1086.0946 1117.2740 1204.8028 1264.0783 1293.8721 1335.5884 1378.5946 1408.9407 1413.1717 1426.4963 1481.5850 1489.5834 1501.7837 1514.8851 1766.8188 2945.9779 3015.6408 3072.5042 3077.2066 3146.3168 3151.8985 3158.3752 3182.9922 Zero-point correction (Hartree): 0.130467 2-ONO2-1-isobutoxy.ptl ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67183233 Electronic state : 2-A Cartesian coordinates (Angs): C 0.669012 0.396932 -0.065247 C 1.905403 -0.398815 -0.504652 O -0.369618 -0.606162 -0.306250 C 0.781662 0.757537 1.405454 C 0.501493 1.595443 -0.983818 O 2.240892 -1.452718 0.289558 H 1.777919 -0.765729 -1.534458 H 2.773583 0.278231 -0.541317 N -1.677879 -0.300625 -0.009242 O -1.930194 0.793351 0.415555 O -2.424588 -1.202078 -0.227396 H 1.714941 1.301778 1.555649 H 0.816756 -0.147754 2.008411 H -0.040305 1.386385 1.730674 H 0.398107 1.270173 -2.019359 H 1.389380 2.223688 -0.907729 H -0.362591 2.191877 -0.709349 Rotational constants (GHz): 2.6179900 1.2216000 1.0489200 Vibrational harmonic frequencies (cm-1): 63.1685 85.6452 112.2481 206.7818 214.5211 225.9042 267.9033 335.1466 351.4736 383.0904 439.8329 549.5304 575.6879 632.2494 774.0168 820.2156 822.3925 911.6431 953.1173 957.8585 996.6904 1024.1525 1101.6161 1103.6005 1227.5325 1250.2964 1300.2342 1362.2608 1391.0685 1401.1942 1408.0884 1429.4831 1481.5418 1499.1034 1501.5303 1519.3006 1750.6629 2974.9744 3008.8136 3071.4869 3078.7889 3137.6118 3148.5886 3181.8310 3188.6591 Zero-point correction (Hartree): 0.130360 2-ONO2-1-isobutoxy.ptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66736325 Electronic state : 2-A Cartesian coordinates (Angs): C 0.680932 0.376175 -0.079369 C 1.922780 -0.432513 -0.544312 O -0.375488 -0.600798 -0.338436 C 0.803412 0.728065 1.394973 C 0.536256 1.585761 -0.987011 O 2.143545 -1.450840 0.344159 H 1.712350 -0.812402 -1.549257 H 2.758944 0.275631 -0.560180 N -1.672318 -0.275929 -0.006727 O -2.444544 -1.144584 -0.261521 O -1.887746 0.799443 0.481160 H 1.803023 1.124170 1.572366 H 0.683657 -0.163126 2.008514 H 0.071627 1.473853 1.686697 H 0.486109 1.277775 -2.030771 H 1.400804 2.234786 -0.853544 H -0.356699 2.150110 -0.735311 Rotational constants (GHz): 2.6323400 1.2335900 1.0703800 Vibrational harmonic frequencies (cm-1): 65.4021 99.2552 124.8850 211.8231 215.6942 250.5787 268.9172 339.5006 362.5890 382.0748 445.9409 517.6115 574.4523 767.2022 799.3724 819.0202 891.0379 946.5630 958.8967 994.3277 1017.5063 1089.8720 1097.2574 1210.3337 1242.6311 1282.0692 1332.3087 1399.8743 1409.2667 1428.5184 1479.7929 1495.5808 1498.3542 1514.8981 1525.2035 1708.6196 1756.2153 3016.7401 3078.6035 3082.5864 3085.4985 3149.3091 3151.9547 3179.3175 3187.4416 Zero-point correction (Hartree): 0.133170 2-ONO2-1-isobutoxy.tmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67131257 Electronic state : 2-A Cartesian coordinates (Angs): C 0.808431 -0.429877 0.044867 C 1.163382 0.810853 -0.797042 O -0.549181 -0.896233 -0.250636 C 1.620347 -1.617990 -0.449672 C 0.988473 -0.205387 1.532450 O 1.089043 2.020702 -0.175916 H 2.230884 0.732550 -1.068813 H 0.610850 0.793617 -1.745827 N -1.598978 -0.029544 -0.036892 O -2.663695 -0.544272 -0.177501 O -1.345281 1.109218 0.242208 H 2.670259 -1.460251 -0.207402 H 1.518232 -1.731547 -1.528932 H 1.281780 -2.533607 0.030651 H 0.368518 0.609709 1.892632 H 2.028121 0.057792 1.726165 H 0.753323 -1.122384 2.070918 Rotational constants (GHz): 2.3274400 1.4476400 1.1262700 Vibrational harmonic frequencies (cm-1): 68.5403 128.7571 131.3157 213.6354 221.6326 256.8292 288.5038 336.0346 350.7337 376.1391 446.2921 529.5971 592.6621 761.2713 801.1727 823.2600 841.4806 928.4523 955.2962 983.6437 988.6205 1029.3394 1113.6945 1141.8431 1235.9128 1253.3182 1280.3782 1367.3080 1385.0929 1403.7437 1410.7042 1428.2700 1480.6443 1486.7449 1502.4794 1515.8835 1751.8269 2956.1308 3025.0107 3071.7533 3079.4286 3147.4283 3148.8254 3160.8120 3183.8430 Zero-point correction (Hartree): 0.131187 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-1-isobutoxy_ts1.mtl 9.404e+41 0.00 0.00 1.881e+42 75.3 2-ONO2-1-isobutoxy_ts1.mpl 6.071e+41 0.65 0.65 4.084e+41 16.3 2-ONO2-1-isobutoxy_ts1.pml 5.289e+41 1.25 1.25 1.291e+41 5.17 2-ONO2-1-isobutoxy_ts1.ptl 7.278e+41 1.96 1.96 5.325e+40 2.13 2-ONO2-1-isobutoxy_ts1.ppl 6.007e+41 2.25 2.25 2.705e+40 1.08 Total 2.499e+42 100 2-ONO2-1-isobutoxy_ts1.mpl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65111889 Electronic state : 2-A Cartesian coordinates (Angs): C 0.527537 0.561237 0.138147 C 1.362151 -1.253768 -0.381115 O -0.726146 0.688542 -0.477552 C 0.558814 0.548225 1.634497 C 1.428109 1.528998 -0.560068 O 2.578401 -1.026059 -0.364687 H 0.886806 -1.799529 0.443313 H 0.808611 -1.266119 -1.336466 N -1.755540 -0.197062 -0.124695 O -1.452942 -1.207625 0.436260 O -2.820762 0.188313 -0.475821 H 1.583921 0.358554 1.947549 H -0.088729 -0.207038 2.068340 H 0.258517 1.533230 2.004584 H 1.436815 1.345149 -1.632578 H 2.438152 1.414172 -0.177475 H 1.076632 2.547493 -0.378775 Rotational constants (GHz): 2.6865000 1.1152600 0.9979200 Vibrational harmonic frequencies (cm-1): i370.0973 53.7928 76.4256 130.4399 181.9443 194.7434 228.0675 253.6752 265.8420 338.4911 353.7976 389.3224 430.9329 580.0705 654.0481 746.6549 808.0819 862.9915 909.0495 958.7454 1002.3851 1002.9464 1055.0159 1162.8927 1226.1683 1247.3025 1287.1124 1401.3496 1407.3579 1415.6866 1464.0986 1468.5816 1475.3790 1489.4949 1501.0455 1610.6112 1781.5905 2937.1888 3047.3269 3050.3436 3061.0390 3136.9652 3140.6198 3182.2010 3185.2805 Zero-point correction (Hartree): 0.127935 2-ONO2-1-isobutoxy_ts1.mtl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.94196722 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.85029587 T1 diagnostic: 0.023502 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81896873 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82699270 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83342173 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83695577 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.98605706 E(UHF/Aug-CC-pVTZ) (Hartree): -509.96848366 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65153098 Electronic state : 2-A Cartesian coordinates (Angs): C -0.483841 0.271109 -0.000003 C -1.989496 -1.078469 -0.000137 O 0.537434 -0.698493 0.000006 C -0.681461 0.994788 -1.288584 C -0.681585 0.994673 1.288622 O -3.016060 -0.382979 -0.000138 H -1.636897 -1.552795 -0.928957 H -1.636978 -1.552913 0.928651 N 1.865944 -0.214375 0.000065 O 2.015275 0.971593 0.000112 O 2.668056 -1.085578 0.000059 H -1.693201 1.395011 -1.316107 H -0.540056 0.324627 -2.134909 H 0.029950 1.819265 -1.367201 H -0.540316 0.324424 2.134900 H -1.693308 1.394942 1.316060 H 0.029858 1.819107 1.367405 Rotational constants (GHz): 3.2206900 0.9938200 0.9199300 Vibrational harmonic frequencies (cm-1): i431.5861 57.3216 72.7199 95.7730 140.3518 207.9084 209.2081 257.8319 262.8808 309.6515 340.6959 414.2776 456.3948 581.4817 667.9553 697.5427 796.4593 827.2265 868.4679 952.3454 988.6600 1015.9628 1046.5769 1171.1056 1235.6209 1237.7287 1283.5387 1399.3344 1410.6603 1412.8216 1456.7194 1469.8786 1473.9792 1489.5317 1496.1619 1603.3578 1780.1658 2949.2066 3026.6386 3061.7796 3064.6243 3134.3820 3136.1146 3161.6339 3163.9581 Zero-point correction (Hartree): 0.127319 2-ONO2-1-isobutoxy_ts1.pml ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65018713 Electronic state : 2-A Cartesian coordinates (Angs): C 0.845488 -0.522475 -0.064568 C 1.084091 1.444331 0.573096 O -0.381962 -0.582386 -0.718144 C 1.888489 -0.614359 -1.132807 C 1.031938 -1.346338 1.171106 O 0.475869 2.067745 -0.301447 H 0.629194 1.271234 1.558083 H 2.183221 1.357510 0.536508 N -1.545556 -0.166694 -0.043161 O -1.447507 0.148952 1.103183 O -2.499456 -0.208650 -0.744176 H 2.880800 -0.578965 -0.688432 H 1.771237 0.203563 -1.841196 H 1.782529 -1.560713 -1.669635 H 0.259964 -1.178029 1.913575 H 2.004093 -1.114857 1.604549 H 1.032273 -2.405126 0.892394 Rotational constants (GHz): 2.1536400 1.3819900 1.2043800 Vibrational harmonic frequencies (cm-1): i374.9529 43.2208 106.6941 145.5854 161.4799 180.1016 227.0786 267.8105 287.0457 297.2103 355.8900 400.1119 439.4216 574.4586 662.1241 750.9459 797.4499 859.6920 899.6056 951.4825 997.1554 1014.7196 1063.4183 1165.9699 1235.9124 1246.6747 1285.7036 1402.7576 1406.9017 1413.3175 1468.5659 1472.8041 1480.9183 1491.7425 1501.7848 1619.1703 1790.0353 2946.0325 3037.3052 3042.9866 3054.0852 3126.4053 3130.8540 3167.1587 3198.1917 Zero-point correction (Hartree): 0.127960 2-ONO2-1-isobutoxy_ts1.ppl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64832810 Electronic state : 2-A Cartesian coordinates (Angs): C -0.947770 -0.427142 -0.002406 C -0.955622 1.650202 -0.349848 O 0.232763 -0.783211 -0.634128 C -1.104906 -0.519396 1.483393 C -2.069185 -0.919765 -0.859401 O 0.099141 2.021266 0.161681 H -1.029444 1.490756 -1.437776 H -1.916885 1.774339 0.178786 N 1.482621 -0.379769 -0.073951 O 1.570839 -0.355972 1.110312 O 2.293906 -0.194265 -0.914496 H -2.165694 -0.426180 1.710483 H -0.554241 0.257300 2.005459 H -0.752921 -1.489282 1.841619 H -1.852063 -0.769413 -1.914398 H -2.987620 -0.396605 -0.596679 H -2.227784 -1.988463 -0.687218 Rotational constants (GHz): 2.1565000 1.3899600 1.2312300 Vibrational harmonic frequencies (cm-1): i328.0740 53.4986 93.6571 108.3090 179.4107 195.7372 205.8482 246.6996 276.6246 295.5205 368.8615 385.3078 427.1290 572.2577 656.3723 732.5344 795.2177 847.5618 886.4985 963.4267 1000.3117 1012.3788 1067.2540 1156.4278 1246.5848 1251.1570 1293.4676 1403.4859 1408.7472 1416.4515 1469.7815 1472.5627 1485.6201 1490.0968 1502.3494 1639.3212 1806.0280 2933.0002 3006.2451 3045.0834 3061.5291 3120.9142 3135.8831 3164.3917 3172.4312 Zero-point correction (Hartree): 0.127696 2-ONO2-1-isobutoxy_ts1.ptl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64842702 Electronic state : 2-A Cartesian coordinates (Angs): C 0.510591 0.485582 -0.027931 C 2.193117 -0.525159 -0.547834 O -0.380417 -0.563465 -0.320429 C 0.723220 0.777566 1.419358 C 0.487168 1.599548 -1.022612 O 2.382756 -1.331511 0.370490 H 1.752990 -0.858118 -1.500699 H 2.785513 0.403881 -0.598595 N -1.739220 -0.336067 -0.016238 O -2.032455 0.737822 0.423920 O -2.422818 -1.272748 -0.254653 H 1.689224 1.263286 1.551821 H 0.721944 -0.146478 1.992192 H -0.055424 1.446248 1.789333 H 0.550309 1.216009 -2.040259 H 1.314429 2.282346 -0.839677 H -0.445551 2.159286 -0.920952 Rotational constants (GHz): 2.5863600 1.1288900 0.9892200 Vibrational harmonic frequencies (cm-1): i448.9531 67.4936 80.0727 97.2292 172.2295 188.6831 205.8502 230.1016 274.4016 303.1852 345.8825 414.1631 462.4802 573.2667 681.4244 706.1890 797.6906 825.6813 875.5097 950.5893 987.9986 1015.2420 1039.2105 1172.2037 1225.8553 1250.1437 1285.9518 1400.3976 1407.6761 1415.8395 1459.7654 1468.0256 1477.2618 1487.6832 1496.2603 1601.2833 1777.4303 2936.2521 3014.7366 3058.9644 3068.9526 3127.4576 3138.1225 3159.4595 3170.0032 Zero-point correction (Hartree): 0.127337 ################################################################################# (S,S)-2-ONO2-3-butoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-3-butoxyl.SSpmt 5.210e+41 0.00 0.00 5.210e+41 48.5 2-ONO2-3-butoxyl.SSmmm 1.445e+42 1.05 1.05 2.438e+41 22.7 2-ONO2-3-butoxyl.SSptp 3.791e+41 0.45 0.45 1.760e+41 16.4 2-ONO2-3-butoxyl.SSmtt 3.956e+41 1.02 1.02 7.044e+40 6.56 2-ONO2-3-butoxyl.SStmt 4.227e+41 1.20 1.20 5.614e+40 5.23 2-ONO2-3-butoxyl.SSmpm 5.304e+41 3.00 3.00 3.350e+39 0.312 2-ONO2-3-butoxyl.SSmpt 4.335e+41 3.27 3.27 1.741e+39 0.162 2-ONO2-3-butoxyl.SStpm 1.941e+41 3.18 3.18 9.101e+38 0.0848 2-ONO2-3-butoxyl.SSppm 2.523e+41 4.55 4.55 1.167e+38 0.0109 2-ONO2-3-butoxyl.SSppt 4.986e+41 5.15 5.15 8.378e+37 0.0078 Total 1.074e+42 100 2-ONO2-3-butoxyl.SSmmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67380247 Electronic state : 2-A Cartesian coordinates (Angs): C -1.274628 -0.494719 -0.425649 C -0.541541 0.688475 0.237697 O -0.445371 -1.552773 -0.676028 C -2.529166 -0.909136 0.335360 H -1.551958 -0.169988 -1.447621 C -1.221013 2.019126 -0.008904 O 0.760245 0.815967 -0.347989 H -0.432593 0.497394 1.303651 N 1.721322 -0.061503 0.144303 O 1.481416 -0.642686 1.162530 O 2.704937 -0.084730 -0.521905 H -3.221028 -0.076064 0.446373 H -2.251233 -1.266719 1.326533 H -3.030089 -1.714237 -0.196478 H -2.232809 2.001737 0.391391 H -1.270020 2.229139 -1.077011 H -0.671255 2.820554 0.479163 Rotational constants (GHz): 2.6278100 1.2516600 1.0068700 Vibrational harmonic frequencies (cm-1): 14.6557 73.3419 113.0865 187.6115 205.6481 235.5015 269.0850 333.5080 369.0227 386.2495 481.2255 530.6368 633.6899 742.0577 810.7996 826.0984 918.7686 929.5377 961.6405 991.4639 1040.3157 1099.7914 1120.3165 1173.9559 1201.3683 1207.2992 1274.7684 1343.4803 1360.5185 1400.0979 1415.5880 1422.3065 1489.3358 1492.0895 1497.7596 1505.7444 1767.7735 2916.5451 3074.9013 3078.8396 3123.5973 3149.5366 3155.8909 3163.3739 3167.7570 Zero-point correction (Hartree): 0.131351 2-ONO2-3-butoxyl.SSmpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67064460 Electronic state : 2-A Cartesian coordinates (Angs): C 1.299623 -0.493552 0.216521 C 0.464280 0.470537 -0.636670 O 1.247627 -1.774442 -0.258481 C 2.747077 -0.015287 0.358146 H 0.860934 -0.561424 1.225526 C 0.458517 1.911747 -0.156622 O -0.862225 -0.048801 -0.898085 H 0.866082 0.426819 -1.650217 N -1.733403 -0.132492 0.162343 O -2.811562 -0.526947 -0.147057 O -1.336690 0.189125 1.251639 H 2.795612 0.923096 0.906251 H 3.193408 0.128321 -0.626346 H 3.318577 -0.769458 0.892965 H 1.405442 2.380228 -0.418967 H 0.315901 1.984397 0.918376 H -0.336311 2.463317 -0.656369 Rotational constants (GHz): 2.8526200 1.1580700 1.0022500 Vibrational harmonic frequencies (cm-1): 45.7005 69.0430 114.8678 186.7272 204.3862 232.8506 290.3641 320.9202 353.2066 386.6530 455.8098 526.2518 639.0621 761.6789 818.4972 822.2658 892.6461 931.3584 960.9024 986.1404 997.9699 1083.1694 1141.6278 1151.5928 1197.6913 1206.2616 1275.9485 1357.7085 1375.3524 1397.1034 1413.9916 1421.1903 1489.4471 1497.2440 1504.0155 1508.9844 1751.6735 2963.7077 3072.4918 3083.0237 3096.9861 3148.9101 3153.3981 3170.1107 3171.9691 Zero-point correction (Hartree): 0.131293 2-ONO2-3-butoxyl.SSmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67065901 Electronic state : 2-A Cartesian coordinates (Angs): C -1.292396 -0.469831 -0.267983 C -0.461148 0.451587 0.627130 O -1.345792 -1.746654 0.228262 C -2.751393 0.016703 -0.342664 H -0.893784 -0.490880 -1.288511 C -0.416271 1.905891 0.192270 O 0.852934 -0.108920 0.888198 H -0.878110 0.376363 1.632243 N 1.747424 -0.145712 -0.156700 O 2.815412 -0.565822 0.155857 O 1.376372 0.233190 -1.235641 H -2.786596 0.986672 -0.833478 H -3.170602 0.101302 0.659286 H -3.339915 -0.694898 -0.915179 H -1.341315 2.396827 0.489672 H -0.292689 2.007638 -0.882844 H 0.406872 2.416508 0.689780 Rotational constants (GHz): 2.8880100 1.1444600 0.9929000 Vibrational harmonic frequencies (cm-1): 58.8651 68.0052 117.1381 180.8786 208.6263 236.3459 292.2463 319.6545 344.8937 377.4067 449.8229 522.6841 635.7106 761.9472 821.5531 829.1315 902.4067 933.6413 973.5693 986.1743 1014.4902 1060.6563 1136.3805 1144.4424 1194.6911 1255.1439 1300.9886 1367.2552 1389.1989 1402.8607 1413.6011 1423.8730 1484.0141 1501.1171 1502.5820 1508.9621 1752.1722 3032.8613 3078.7502 3082.2667 3101.2107 3151.0181 3160.3732 3170.0881 3175.4388 Zero-point correction (Hartree): 0.131735 2-ONO2-3-butoxyl.SSmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67428845 Electronic state : 2-A Cartesian coordinates (Angs): C -1.622459 -0.438293 -0.284566 C -0.392740 0.376835 0.108171 O -1.605934 -1.685019 0.288600 C -2.921228 0.221470 0.208805 H -1.673132 -0.530409 -1.378088 C -0.393292 1.792935 -0.427398 O 0.692479 -0.379126 -0.479685 H -0.285861 0.346706 1.191156 N 1.938510 -0.161370 0.072381 O 2.804653 -0.764790 -0.476763 O 2.014539 0.581260 1.011821 H -3.073074 1.162001 -0.315413 H -2.864037 0.406615 1.280401 H -3.760920 -0.437729 0.005689 H -1.133947 2.393809 0.097123 H -0.625138 1.796390 -1.493138 H 0.578956 2.255930 -0.276246 Rotational constants (GHz): 3.1955000 1.0064700 0.8599800 Vibrational harmonic frequencies (cm-1): 66.4044 91.4000 101.8992 167.5975 200.8725 240.4955 261.6085 329.9454 373.4806 393.4765 446.2007 513.4188 627.8559 744.6869 820.9813 862.0804 912.1366 930.8015 976.4596 981.6693 1034.2029 1072.8812 1132.3713 1141.8792 1192.1654 1266.4066 1298.7814 1357.7664 1387.6781 1394.1981 1417.9571 1422.6158 1484.3600 1495.0337 1503.6842 1510.1667 1757.2660 3005.7026 3072.3830 3081.1602 3123.9837 3150.3350 3162.1206 3164.9891 3173.8446 Zero-point correction (Hartree): 0.131786 2-ONO2-3-butoxyl.SSpmt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.96634672 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.87920833 T1 diagnostic: 0.021851 E(MP2/Aug-CC-pVTZ) (Hartree): -511.84349722 E(MP3/Aug-CC-pVTZ) (Hartree): -511.86182773 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.84978442 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.86634884 E(PUHF/Aug-CC-pVTZ) (Hartree): -510.02253675 E(UHF/Aug-CC-pVTZ) (Hartree): -510.01518774 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67534900 Electronic state : 2-A Cartesian coordinates (Angs): C 1.208424 -0.679921 -0.078452 C 0.423850 0.593296 -0.436322 O 2.300768 -0.798467 -0.893446 C 1.582607 -0.803701 1.397758 H 0.586843 -1.549703 -0.356251 C 1.183369 1.861004 -0.112930 O -0.792850 0.686663 0.340790 H 0.165184 0.551237 -1.492101 N -1.827746 -0.136669 -0.057399 O -2.795828 -0.034220 0.626723 O -1.651245 -0.838930 -1.014932 H 0.704252 -0.668940 2.026973 H 2.322160 -0.049897 1.662417 H 2.010498 -1.785682 1.582645 H 2.158219 1.816612 -0.597024 H 1.325348 1.966499 0.961192 H 0.645462 2.732124 -0.479467 Rotational constants (GHz): 2.7193900 1.0770400 1.0036300 Vibrational harmonic frequencies (cm-1): 50.4162 71.3653 110.6015 199.7737 208.5345 251.2137 266.8105 289.1236 332.1859 387.6739 440.4950 570.2555 659.6977 749.6532 811.4291 821.4630 889.7566 923.7368 951.5472 983.6159 1027.2672 1048.2497 1119.5759 1170.2972 1202.5627 1211.5281 1278.1445 1349.2705 1370.2988 1397.6298 1410.9375 1418.7532 1487.0093 1493.2127 1496.2243 1513.7836 1755.5872 2944.4185 3078.0752 3080.3483 3130.4548 3154.1985 3159.1063 3164.3201 3167.4197 Zero-point correction (Hartree): 0.131218 2-ONO2-3-butoxyl.SSppm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66905374 Electronic state : 2-A Cartesian coordinates (Angs): C 1.301009 -0.364487 -0.490282 C 0.400733 0.860734 -0.196619 O 2.418233 0.025344 -1.185934 C 1.866043 -1.097661 0.742533 H 0.735894 -1.096180 -1.082100 C 0.428650 1.421895 1.209167 O -0.955333 0.686287 -0.690998 H 0.732963 1.632683 -0.889276 N -1.725983 -0.272556 -0.079946 O -1.193569 -0.997050 0.718905 O -2.858739 -0.272139 -0.442680 H 1.043098 -1.430946 1.367010 H 2.512989 -0.433606 1.311964 H 2.445597 -1.954648 0.411020 H 1.447301 1.734708 1.437296 H 0.114663 0.694918 1.953035 H -0.213975 2.298546 1.267537 Rotational constants (GHz): 2.8767100 1.0815800 1.0520400 Vibrational harmonic frequencies (cm-1): 66.4133 78.1881 130.2987 208.0734 225.9161 274.6412 289.3945 314.4355 356.0829 423.0974 435.0237 526.8434 655.5675 754.5742 809.4850 823.2726 906.0444 932.2174 952.9917 994.4519 1036.8069 1075.3854 1108.6355 1151.4308 1186.9916 1246.1812 1335.3585 1367.8289 1380.3625 1388.2164 1417.0532 1425.1938 1485.0166 1488.6240 1509.5916 1515.1585 1752.2400 3011.3587 3080.6615 3093.1544 3114.6980 3148.7463 3171.6054 3175.1972 3192.9344 Zero-point correction (Hartree): 0.132169 2-ONO2-3-butoxyl.SSppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66716675 Electronic state : 2-A Cartesian coordinates (Angs): C 1.467936 -0.399831 -0.486023 C 0.500288 0.793557 -0.388865 O 2.754318 0.068243 -0.404926 C 1.249348 -1.578096 0.462181 H 1.398907 -0.789687 -1.518402 C 0.552835 1.552564 0.923210 O -0.824879 0.453136 -0.879253 H 0.802549 1.476900 -1.182125 N -1.735101 -0.138408 -0.030217 O -2.798625 -0.304433 -0.539428 O -1.384591 -0.417161 1.082094 H 0.302028 -2.071036 0.260004 H 1.249307 -1.246412 1.498163 H 2.060327 -2.288031 0.316151 H 1.519099 2.053270 0.965279 H 0.447952 0.913658 1.792680 H -0.226691 2.312753 0.948855 Rotational constants (GHz): 3.0154900 1.1005000 1.0249000 Vibrational harmonic frequencies (cm-1): 47.2815 63.8859 122.2077 199.5050 234.1378 245.0254 266.2809 295.1762 319.9709 405.7976 429.7384 563.1443 658.9274 766.6676 787.3948 819.7314 875.3652 909.6083 945.6204 974.7468 1026.8542 1052.2574 1108.5314 1177.1170 1199.6431 1210.8307 1283.8042 1371.1041 1373.2873 1399.6518 1414.4044 1419.0384 1487.0187 1490.0257 1501.4288 1513.2770 1754.0602 2929.0684 3085.3115 3088.0608 3104.9261 3150.9523 3167.4090 3174.1834 3194.2607 Zero-point correction (Hartree): 0.131238 2-ONO2-3-butoxyl.SSptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67515574 Electronic state : 2-A Cartesian coordinates (Angs): C -1.617808 0.317235 -0.526902 C -0.343971 -0.461468 -0.165494 O -2.630055 -0.535759 -0.870024 C -2.154890 1.195068 0.617995 H -1.401775 0.981534 -1.374959 C -0.467961 -1.301001 1.085714 O 0.653130 0.574703 -0.010301 H -0.070635 -1.074943 -1.022099 N 1.967722 0.163724 -0.122319 O 2.174320 -0.982720 -0.403690 O 2.748083 1.040206 0.077296 H -1.348234 1.829609 0.980524 H -2.519327 0.572401 1.432113 H -2.970607 1.811412 0.251160 H -1.350586 -1.933848 0.999257 H -0.573303 -0.665517 1.963890 H 0.404364 -1.937161 1.212222 Rotational constants (GHz): 3.3515200 0.9540000 0.8689800 Vibrational harmonic frequencies (cm-1): 72.0249 85.0968 98.7350 178.6637 214.1723 249.0705 272.9326 301.5721 342.1121 390.1445 429.4320 565.8094 653.2690 745.5815 819.6844 837.2464 896.5616 916.1453 961.1772 980.2046 1034.6397 1070.8703 1114.0611 1151.4002 1192.2045 1244.7034 1341.2221 1358.0459 1376.4110 1394.2510 1414.5936 1427.8766 1484.3718 1491.5389 1503.6005 1517.8283 1758.9985 3001.1706 3078.7977 3082.8335 3119.3591 3153.9500 3164.9928 3167.8369 3176.0606 Zero-point correction (Hartree): 0.131749 2-ONO2-3-butoxyl.SStmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67379794 Electronic state : 2-A Cartesian coordinates (Angs): C -1.490990 0.560909 -0.225514 C -0.576866 -0.642764 -0.476460 O -2.136188 0.492159 0.982200 C -0.754889 1.911074 -0.236353 H -2.241017 0.586065 -1.030013 C -1.299585 -1.954155 -0.252353 O 0.513355 -0.638156 0.474004 H -0.164347 -0.584199 -1.480640 N 1.698053 -0.056976 0.064411 O 2.517900 -0.025108 0.926403 O 1.785200 0.330300 -1.068098 H -0.228843 2.024729 -1.181626 H -0.036898 1.951439 0.581359 H -1.471777 2.717826 -0.112296 H -2.154763 -2.015339 -0.924846 H -1.658697 -2.010861 0.773592 H -0.638185 -2.794774 -0.448391 Rotational constants (GHz): 2.4651000 1.2482300 1.0416700 Vibrational harmonic frequencies (cm-1): 63.4348 71.7651 96.2138 215.4165 238.8444 247.4591 253.7836 286.0123 315.3549 363.5852 494.4308 566.1856 658.8553 751.1352 810.0940 821.4675 895.9052 922.7085 982.3255 1000.9730 1024.5347 1046.8375 1055.0880 1168.3531 1186.6004 1237.4786 1341.0977 1359.1206 1363.5661 1395.8310 1417.1226 1426.1879 1475.4622 1490.0277 1504.3032 1510.2676 1753.6628 2986.2349 3077.1528 3081.6351 3138.0582 3153.2405 3162.0990 3166.5043 3177.0532 Zero-point correction (Hartree): 0.131572 2-ONO2-3-butoxyl.SStpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67101436 Electronic state : 2-A Cartesian coordinates (Angs): C 1.526219 -0.293328 -0.130325 C 0.537631 0.722916 -0.740984 O 1.720165 -0.153913 1.217243 C 1.264144 -1.731125 -0.562020 H 2.512205 0.017012 -0.526155 C 0.522210 2.064876 -0.044080 O -0.796756 0.188569 -0.944372 H 0.819082 0.850737 -1.786544 N -1.504782 -0.185043 0.177854 O -0.928437 -0.186802 1.229891 O -2.632735 -0.483570 -0.058942 H 1.149785 -1.798197 -1.643388 H 0.355348 -2.104528 -0.093391 H 2.092951 -2.360811 -0.248102 H 1.526479 2.487099 -0.073092 H 0.233819 1.966019 0.997802 H -0.155321 2.743666 -0.558208 Rotational constants (GHz): 2.3784200 1.3913800 1.2187000 Vibrational harmonic frequencies (cm-1): 65.0469 105.5911 137.5820 203.5161 225.8544 228.5770 261.5277 305.0557 364.8687 432.1621 498.0920 564.9282 649.3066 771.9126 779.6154 822.3284 917.2883 942.6635 966.3749 992.5205 1052.3840 1074.4880 1118.0844 1177.5028 1194.9915 1228.7277 1286.1946 1353.5855 1380.5464 1403.9273 1418.6685 1419.3224 1481.9624 1488.3166 1501.4985 1505.6845 1753.9543 2924.2020 3077.8118 3082.5174 3101.1760 3150.8498 3153.6862 3165.2218 3186.4803 Zero-point correction (Hartree): 0.131944 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-3-butoxyl_ts1.SSpmt 9.700e+41 0.00 0.00 9.700e+41 74.4 2-ONO2-3-butoxyl_ts1.SSmmt 8.455e+41 0.76 0.76 2.337e+41 17.9 2-ONO2-3-butoxyl_ts1.SStmm 6.867e+41 1.15 1.15 9.877e+40 7.58 2-ONO2-3-butoxyl_ts1.SSmpt 5.362e+41 4.04 4.04 5.793e+38 0.0444 2-ONO2-3-butoxyl_ts1.SStpp 7.607e+41 4.51 4.51 3.735e+38 0.0286 2-ONO2-3-butoxyl_ts1.SStpt 1.114e+42 5.30 5.30 1.447e+38 0.0111 2-ONO2-3-butoxyl_ts1.SSppt 7.837e+41 5.20 5.20 1.197e+38 0.00918 2-ONO2-3-butoxyl_ts1.SScpm 5.888e+41 5.30 5.30 7.624e+37 0.00585 Total 1.304e+42 100 2-ONO2-3-butoxyl_ts1.SScpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64767765 Electronic state : 2-A Cartesian coordinates (Angs): C 1.578430 -0.449472 -0.606666 C 0.243443 1.013458 -0.082654 O 2.403844 0.286794 -1.183818 C 1.966395 -1.172100 0.662030 H 0.794829 -0.942192 -1.208546 C 0.348787 1.269553 1.385164 O -1.013533 0.762212 -0.631643 H 0.662568 1.771704 -0.729521 N -1.755383 -0.305208 -0.109577 O -1.185583 -1.074422 0.607279 O -2.879674 -0.304375 -0.485751 H 1.106103 -1.529690 1.219797 H 2.591374 -0.533263 1.282755 H 2.562506 -2.036488 0.363335 H 1.369349 1.577648 1.602524 H 0.099644 0.405549 1.993015 H -0.321450 2.092875 1.647894 Rotational constants (GHz): 2.7183800 1.0357300 1.0028800 Vibrational harmonic frequencies (cm-1): i455.7819 56.3292 69.9776 113.6776 176.7462 200.2961 243.2385 255.9984 264.9659 329.5484 393.5626 457.8113 505.8799 610.1510 740.8545 808.9003 860.6382 883.6911 896.1245 930.4935 950.4425 1016.0730 1103.2544 1135.2651 1162.8078 1171.0567 1352.2907 1369.8863 1390.1795 1404.9072 1428.5327 1469.0635 1477.9495 1486.6544 1494.4539 1553.5184 1781.1583 2950.3764 3052.8141 3071.9668 3138.9711 3142.7782 3181.3470 3188.0755 3212.7030 Zero-point correction (Hartree): 0.128683 2-ONO2-3-butoxyl_ts1.SSmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65452748 Electronic state : 2-A Cartesian coordinates (Angs): C -1.393141 -0.706782 -0.568555 C -0.432751 0.875785 0.280950 O -0.454723 -1.505820 -0.719523 C -2.482450 -0.976828 0.446328 H -1.683138 -0.066154 -1.421797 C -1.191656 2.108837 -0.072045 O 0.801779 0.892406 -0.307132 H -0.440923 0.511553 1.301103 N 1.711851 -0.100610 0.160881 O 2.623261 -0.244130 -0.578435 O 1.473855 -0.595800 1.215538 H -3.033598 -0.077373 0.717821 H -2.049141 -1.435396 1.333457 H -3.189073 -1.682607 0.006705 H -2.233532 2.005740 0.222058 H -1.136732 2.299910 -1.142147 H -0.770210 2.969277 0.452989 Rotational constants (GHz): 2.3714700 1.2566800 0.9961400 Vibrational harmonic frequencies (cm-1): i397.8157 38.1725 79.1591 124.7379 178.0602 193.4224 205.7681 225.5156 280.2946 323.5355 362.6309 431.7171 507.3023 600.2688 729.1826 790.8440 869.6456 878.9743 895.6309 921.2184 969.4120 1026.7996 1103.0836 1137.0635 1149.3536 1211.6753 1344.9675 1360.1758 1393.6424 1406.7136 1430.8163 1468.7648 1480.7267 1480.8632 1492.6645 1578.3729 1810.7479 2932.2735 3058.1238 3063.9803 3130.4196 3133.6725 3157.2263 3167.5679 3191.2193 Zero-point correction (Hartree): 0.128298 2-ONO2-3-butoxyl_ts1.SSmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64933379 Electronic state : 2-A Cartesian coordinates (Angs): C -1.433403 -0.663239 -0.370470 C -0.384440 0.805570 0.584142 O -0.832731 -1.660821 0.061694 C -2.846342 -0.353890 0.074573 H -1.146999 -0.257650 -1.355307 C -0.448125 2.047615 -0.245805 O 0.849596 0.298466 0.944686 H -0.971955 0.793916 1.494937 N 1.682039 -0.182392 -0.088240 O 2.672685 -0.673875 0.333568 O 1.315220 -0.026374 -1.212620 H -3.104979 0.694577 -0.068879 H -2.980355 -0.637409 1.116732 H -3.527917 -0.950679 -0.533888 H -1.485185 2.362671 -0.340039 H -0.022082 1.912383 -1.234651 H 0.100907 2.843435 0.265505 Rotational constants (GHz): 2.6398500 1.2080600 1.0057000 Vibrational harmonic frequencies (cm-1): i441.4478 57.1100 88.6928 120.1718 163.7716 197.0443 204.9506 240.5013 265.9272 322.8873 391.5173 433.8348 508.1331 605.7012 735.4832 796.7924 859.2743 879.6626 888.6600 905.6325 937.4913 1022.3248 1096.7263 1131.1108 1160.5084 1175.9750 1361.0312 1369.1009 1395.1548 1405.7807 1430.4964 1469.6158 1477.1577 1484.2742 1495.1757 1576.1802 1793.9793 2968.7621 3053.0639 3064.9027 3132.8204 3139.0316 3160.5742 3176.2327 3190.2062 Zero-point correction (Hartree): 0.128337 2-ONO2-3-butoxyl_ts1.SSpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.94573763 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.85434062 T1 diagnostic: 0.029511 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81270346 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82647831 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83413035 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.84245399 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99804529 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97347033 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65581477 Electronic state : 2-A Cartesian coordinates (Angs): C 1.434447 -0.896903 -0.191906 C 0.275860 0.785345 -0.379011 O 2.327118 -0.624767 -1.010310 C 1.713639 -0.935402 1.292884 H 0.577463 -1.511479 -0.522103 C 1.124172 1.912554 0.090215 O -0.823320 0.629177 0.444421 H 0.064599 0.675705 -1.433429 N -1.879193 -0.160516 -0.060484 O -2.746633 -0.303718 0.735365 O -1.778435 -0.564960 -1.177785 H 0.816623 -0.753136 1.883814 H 2.491037 -0.217808 1.546882 H 2.079255 -1.935001 1.534996 H 2.078639 1.867207 -0.429117 H 1.291472 1.853522 1.164283 H 0.636716 2.865186 -0.128556 Rotational constants (GHz): 2.5533700 1.0190700 0.9616400 Vibrational harmonic frequencies (cm-1): i405.6011 53.7644 62.3505 90.4453 181.6569 200.0098 211.0421 248.2875 253.7012 345.4611 369.0811 439.0444 507.7567 599.4383 736.2454 798.7561 856.9977 875.6591 894.4416 926.3488 972.4042 1023.1347 1113.8093 1129.6058 1152.0445 1190.5879 1346.3130 1367.7588 1392.4943 1402.7531 1422.3621 1469.5882 1478.4537 1482.0007 1491.8344 1583.3277 1790.9351 2945.9138 3060.5209 3064.0760 3132.1569 3133.0976 3163.6203 3171.6686 3217.7434 Zero-point correction (Hartree): 0.128372 2-ONO2-3-butoxyl_ts1.SSppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64782613 Electronic state : 2-A Cartesian coordinates (Angs): C 1.764975 -0.607545 -0.473343 C 0.369069 0.883873 -0.538176 O 2.750419 0.088768 -0.175365 C 1.200222 -1.622173 0.493060 H 1.566425 -0.828936 -1.537160 C 0.527323 1.706086 0.699081 O -0.854002 0.356086 -0.938211 H 0.772886 1.313741 -1.446104 N -1.752064 -0.144985 0.020393 O -2.763777 -0.515345 -0.477013 O -1.412144 -0.146007 1.163341 H 0.232785 -2.001601 0.168685 H 1.127470 -1.210220 1.497007 H 1.897586 -2.461809 0.517688 H 1.450867 2.268181 0.586318 H 0.594043 1.108067 1.601852 H -0.311117 2.398015 0.803218 Rotational constants (GHz): 2.8237500 1.0868200 0.9847200 Vibrational harmonic frequencies (cm-1): i408.4771 40.3312 63.5154 115.5128 194.7470 203.5073 207.6789 260.8696 301.5338 342.3336 387.0114 442.2130 501.9138 602.4725 747.2112 800.0981 867.6443 877.0075 890.2257 935.8939 941.9483 1020.3333 1103.7697 1135.3913 1156.0636 1190.3983 1363.6736 1366.8622 1395.6262 1407.7239 1428.3729 1465.8341 1470.5926 1481.2011 1495.7685 1578.4653 1784.7533 2943.4379 3066.4950 3068.1777 3134.5788 3153.2934 3170.2327 3181.7492 3195.6365 Zero-point correction (Hartree): 0.128676 2-ONO2-3-butoxyl_ts1.SStmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65405181 Electronic state : 2-A Cartesian coordinates (Angs): C 1.674300 0.790553 0.221549 C 0.450917 -0.818999 0.449728 O 2.293001 0.485181 -0.810538 C 0.687498 1.937669 0.224319 H 2.133726 0.564061 1.202757 C 1.311347 -1.995093 0.148664 O -0.553878 -0.689442 -0.487090 H 0.123028 -0.635356 1.464999 N -1.739424 -0.049691 -0.065724 O -1.864057 0.179724 1.099153 O -2.476161 0.159063 -0.970074 H 0.060334 1.941301 1.113898 H 0.075905 1.908974 -0.677042 H 1.261730 2.865064 0.204700 H 2.197425 -1.966015 0.779139 H 1.625728 -1.972872 -0.891558 H 0.762477 -2.918310 0.346008 Rotational constants (GHz): 2.3743100 1.2010200 0.9815900 Vibrational harmonic frequencies (cm-1): i435.1066 54.2588 69.5351 101.0508 192.6441 224.0169 237.8026 241.3849 249.2972 281.7198 409.3005 454.5096 503.5186 598.2004 731.5426 797.4806 865.1057 883.1489 892.4573 921.4367 976.2182 1021.1283 1106.8834 1131.9626 1150.1650 1191.9724 1353.5495 1364.7189 1392.5792 1403.9827 1430.3755 1474.7556 1476.3208 1479.5179 1490.4842 1576.4463 1788.8636 2917.5288 3062.9242 3065.6872 3135.0594 3143.6191 3162.0510 3173.9992 3199.1262 Zero-point correction (Hartree): 0.128439 2-ONO2-3-butoxyl_ts1.SStpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64853346 Electronic state : 2-A Cartesian coordinates (Angs): C 1.687382 -0.046448 0.485562 C 0.366969 0.926066 -0.752326 O 0.915702 -0.319114 1.417897 C 2.209300 -1.128649 -0.431945 H 2.312590 0.863464 0.554817 C 0.001678 2.188489 -0.044153 O -0.545965 -0.058770 -1.061883 H 0.994956 1.008676 -1.632567 N -1.447278 -0.488131 -0.039072 O -1.858438 0.340072 0.705417 O -1.707064 -1.637869 -0.142584 H 2.655248 -0.719410 -1.337298 H 1.409546 -1.821740 -0.685322 H 2.980703 -1.677725 0.110537 H 0.809285 2.901513 -0.199784 H -0.136312 2.025803 1.021283 H -0.920918 2.605039 -0.451757 Rotational constants (GHz): 2.1320900 1.4597100 1.1761800 Vibrational harmonic frequencies (cm-1): i416.0049 47.1628 64.2669 101.1190 190.1561 194.2590 219.1212 257.5703 261.8022 306.8985 403.6700 462.1970 512.6479 588.8715 717.0456 795.9329 844.2334 867.4030 872.7558 915.5663 940.5427 1024.8897 1096.3591 1134.0653 1153.9657 1195.9675 1362.9694 1365.2981 1397.4620 1406.2096 1438.0334 1470.3322 1474.4683 1481.5785 1501.4913 1592.5070 1806.7781 2929.4718 3064.8856 3067.9965 3134.9914 3140.3598 3162.8060 3164.4196 3178.3936 Zero-point correction (Hartree): 0.128281 2-ONO2-3-butoxyl_ts1.SStpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64725806 Electronic state : 2-A Cartesian coordinates (Angs): C -1.847772 -0.336911 0.053842 C -0.337962 0.792954 0.840854 O -1.889222 0.022435 -1.133565 C -1.402944 -1.731042 0.438458 H -2.543345 0.144194 0.767078 C -0.336317 2.089632 0.102285 O 0.831560 0.058409 0.961477 H -0.734389 0.804986 1.850387 N 1.563284 -0.240722 -0.212116 O 2.623977 -0.710415 0.040358 O 1.042214 -0.015228 -1.256206 H -1.107799 -1.796455 1.484517 H -0.584962 -2.053906 -0.203077 H -2.246254 -2.404008 0.275794 H -1.282591 2.590190 0.297741 H -0.238245 1.950307 -0.968423 H 0.476333 2.720334 0.471642 Rotational constants (GHz): 2.3216300 1.2885900 1.1211600 Vibrational harmonic frequencies (cm-1): i434.5954 40.5098 55.1518 107.0266 150.3440 206.0566 230.0679 248.4904 278.2748 286.0915 407.5149 451.1389 499.3488 594.0968 733.4394 805.5855 858.9567 878.0226 898.1526 924.2661 942.0550 1020.8206 1106.1169 1129.8849 1161.0919 1184.3992 1366.5425 1369.9308 1395.2021 1405.6232 1430.7728 1467.3152 1471.9104 1486.4039 1489.2376 1570.7275 1794.6542 2922.2266 3059.0507 3065.5969 3136.4452 3144.1274 3161.4061 3168.8308 3196.9104 Zero-point correction (Hartree): 0.128260 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-3-butoxyl_ts2.SSptt 9.329e+41 0.00 0.00 9.329e+41 66.4 2-ONO2-3-butoxyl_ts2.SSpmm 7.528e+41 0.33 0.33 4.294e+41 30.6 2-ONO2-3-butoxyl_ts2.SSttt 1.344e+42 2.44 2.44 2.195e+40 1.56 2-ONO2-3-butoxyl_ts2.SStmm 4.617e+41 2.17 2.17 1.190e+40 0.847 2-ONO2-3-butoxyl_ts2.SStmt 1.176e+42 3.10 3.10 6.298e+39 0.448 2-ONO2-3-butoxyl_ts2.SSmtp 1.020e+42 3.90 3.90 1.397e+39 0.0995 2-ONO2-3-butoxyl_ts2.SSmpt 8.119e+41 4.16 4.16 7.176e+38 0.0511 2-ONO2-3-butoxyl_ts2.SSppm 4.078e+41 5.06 5.06 7.925e+37 0.00564 2-ONO2-3-butoxyl_ts2.SSppt 8.631e+41 6.01 6.01 3.405e+37 0.00242 Total 1.405e+42 100 2-ONO2-3-butoxyl_ts2.SSmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.63925976 Electronic state : 2-A Cartesian coordinates (Angs): C 1.104217 -0.535599 0.350158 C 0.463723 0.613840 -0.454234 O 0.972277 -1.697799 -0.014613 C 3.134490 -0.207620 -0.146017 H 1.357379 -0.288592 1.394468 C 0.462402 1.946682 0.265581 O -0.846900 0.236602 -0.924374 H 0.983312 0.696030 -1.408053 N -1.746765 -0.155448 0.046357 O -2.810533 -0.450713 -0.392765 O -1.374002 -0.151742 1.188377 H 3.260771 0.840478 0.087382 H 3.108183 -0.485013 -1.189266 H 3.585415 -0.918621 0.528774 H 1.488141 2.285023 0.407713 H -0.013091 1.871947 1.240226 H -0.058482 2.692273 -0.331665 Rotational constants (GHz): 2.8987600 1.1182500 0.9650000 Vibrational harmonic frequencies (cm-1): i503.5564 50.4073 80.2029 126.2568 143.0550 178.8735 196.6056 220.3441 276.7081 318.9662 385.1241 476.0010 568.0230 590.1644 620.1983 637.9337 766.5419 817.4239 862.5395 912.1934 933.8578 983.8644 1006.0207 1078.5697 1149.6684 1171.5581 1318.1110 1366.6716 1381.6889 1412.4744 1415.0485 1420.7473 1441.5760 1491.1805 1508.4772 1615.8273 1760.0074 2974.7628 3083.9262 3114.5571 3115.4802 3153.4346 3172.9043 3277.1069 3286.4738 Zero-point correction (Hartree): 0.127262 2-ONO2-3-butoxyl_ts2.SSmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.63950833 Electronic state : 2-A Cartesian coordinates (Angs): C -1.492222 -0.682508 -0.341136 C -0.356968 0.271126 0.059137 O -1.681708 -1.715210 0.286433 C -3.188421 0.473096 0.313240 H -1.848415 -0.572188 -1.380185 C -0.433340 1.654385 -0.550039 O 0.792024 -0.435065 -0.466944 H -0.287702 0.286080 1.144309 N 2.005484 -0.099909 0.109405 O 1.995967 0.682365 1.018314 O 2.927824 -0.657390 -0.392557 H -3.254350 1.235097 -0.449567 H -2.832142 0.770183 1.288985 H -3.915133 -0.323110 0.283493 H -1.180313 2.258613 -0.040074 H -0.691383 1.589207 -1.607894 H 0.523901 2.161298 -0.454085 Rotational constants (GHz): 3.1713000 0.9327300 0.8089000 Vibrational harmonic frequencies (cm-1): i439.7055 48.6551 85.6274 93.9020 151.8635 165.1876 219.9450 243.3928 274.4513 364.5832 392.6370 431.8009 536.5058 569.9273 594.2793 635.3680 747.0907 816.8241 887.9463 903.4318 925.8075 970.2897 1002.4980 1104.2915 1141.8113 1162.3043 1311.8361 1354.2543 1385.3726 1410.1693 1418.9765 1425.6317 1438.7837 1492.2976 1507.9333 1627.2644 1761.1848 2965.5142 3074.5568 3116.0038 3135.5357 3154.7874 3166.9021 3279.6786 3291.9495 Zero-point correction (Hartree): 0.127097 2-ONO2-3-butoxyl_ts2.SSpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64544030 Electronic state : 2-A Cartesian coordinates (Angs): C 1.150053 -0.658114 -0.493454 C 0.388031 0.666116 -0.408099 O 2.234567 -0.698528 -1.067477 C 1.736481 -0.968379 1.521107 H 0.523868 -1.560624 -0.394177 C 1.213590 1.823882 0.102995 O -0.743679 0.551795 0.478400 H 0.021760 0.871777 -1.413917 N -1.843562 -0.118504 -0.033800 O -1.777631 -0.525195 -1.159503 O -2.739751 -0.199681 0.743985 H 0.827516 -0.686797 2.034680 H 2.578276 -0.296105 1.585091 H 1.968993 -2.020190 1.457473 H 2.161926 1.826152 -0.430939 H 1.406384 1.721072 1.168979 H 0.699237 2.766087 -0.069144 Rotational constants (GHz): 2.5427100 1.0283700 1.0090400 Vibrational harmonic frequencies (cm-1): i473.7166 65.1288 74.7141 94.1033 155.8355 189.8701 214.5720 256.4392 275.0058 335.2036 386.0315 433.1627 533.7059 595.7046 629.9585 677.1480 748.7467 818.0531 884.9661 905.5586 929.6724 985.7954 1003.9341 1080.8192 1120.9869 1196.0941 1332.5737 1339.2585 1377.0516 1407.4200 1413.9826 1425.9322 1441.8084 1492.4284 1507.7277 1620.7347 1760.7220 2971.7106 3086.5279 3107.1812 3114.3729 3166.5736 3169.9203 3279.2311 3288.3121 Zero-point correction (Hartree): 0.127337 2-ONO2-3-butoxyl_ts2.SSppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.63826136 Electronic state : 2-A Cartesian coordinates (Angs): C -1.273783 -0.120139 -0.769649 C -0.346524 -0.960041 0.126739 O -2.381888 -0.580066 -1.041292 C -1.944805 1.565679 0.348690 H -0.770249 0.598657 -1.435741 C -0.484457 -0.813743 1.627260 O 1.028902 -0.924431 -0.332989 H -0.595819 -1.986071 -0.143133 N 1.728630 0.247001 -0.156848 O 1.122791 1.212129 0.226523 O 2.881408 0.152764 -0.429543 H -1.015925 2.017857 0.659534 H -2.544159 1.075279 1.100537 H -2.487482 2.039808 -0.454457 H -1.521099 -1.021383 1.890498 H -0.224880 0.181049 1.975843 H 0.146910 -1.547903 2.125013 Rotational constants (GHz): 2.6746600 1.0809500 1.0141600 Vibrational harmonic frequencies (cm-1): i483.4751 66.8003 88.4396 124.6648 168.5141 203.1820 228.7835 269.2173 282.6749 357.0549 392.2446 446.3557 490.5563 584.4419 630.9058 672.2950 762.1867 821.3830 859.1368 891.3491 936.9939 1003.0147 1016.7277 1083.1815 1133.9045 1178.7853 1332.9026 1359.2266 1380.3098 1408.1614 1414.9398 1428.2435 1436.9166 1496.6838 1509.8984 1601.3292 1756.7238 2987.6286 3083.1762 3111.5899 3125.7496 3150.6471 3185.7861 3287.5169 3300.5695 Zero-point correction (Hartree): 0.127693 2-ONO2-3-butoxyl_ts2.SSppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.63658451 Electronic state : 2-A Cartesian coordinates (Angs): C -1.539524 0.230066 -0.671613 C -0.534458 -0.893600 -0.416937 O -2.693609 0.094937 -0.276079 C -0.947964 1.912550 0.497339 H -1.299542 0.860831 -1.545150 C -0.667007 -1.580392 0.926732 O 0.790886 -0.532741 -0.879309 H -0.779930 -1.625778 -1.192063 N 1.682248 0.075976 -0.018942 O 2.709434 0.357119 -0.551093 O 1.357307 0.246163 1.121590 H -0.010935 2.208130 0.046832 H -0.904045 1.469428 1.479603 H -1.814426 2.512559 0.266331 H -1.607001 -2.127439 0.915355 H -0.686831 -0.879371 1.753493 H 0.148555 -2.285755 1.074185 Rotational constants (GHz): 2.6625400 1.1481200 1.0330500 Vibrational harmonic frequencies (cm-1): i455.3263 34.2774 63.5820 110.8593 206.1726 211.6624 244.7865 259.4164 296.9229 336.0994 384.7926 433.7688 529.0412 581.8451 640.0667 671.7190 767.9955 816.0548 837.7880 911.5333 934.5274 997.9602 1003.1031 1065.0362 1142.6926 1190.2643 1334.1936 1353.3042 1371.6247 1410.2114 1419.7019 1421.6252 1441.2651 1489.2770 1506.0595 1622.5446 1756.2078 2962.3094 3061.3525 3094.2173 3119.9899 3164.6155 3195.7303 3280.4183 3298.6816 Zero-point correction (Hartree): 0.127521 2-ONO2-3-butoxyl_ts2.SSptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.93711797 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.84692145 T1 diagnostic: 0.025028 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81120925 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82295377 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.82783837 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83501902 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99021068 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97076344 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64577125 Electronic state : 2-A Cartesian coordinates (Angs): C -1.602976 0.025308 -0.751925 C -0.324034 -0.574454 -0.166315 O -2.641261 -0.628201 -0.743414 C -2.082552 1.554060 0.643541 H -1.427591 0.820210 -1.496056 C -0.507699 -1.256654 1.167668 O 0.610540 0.520948 -0.098110 H 0.035299 -1.280119 -0.917697 N 1.949836 0.167402 -0.122944 O 2.676907 1.102274 -0.010172 O 2.220143 -0.992074 -0.252659 H -1.114510 2.017112 0.771395 H -2.467759 0.956888 1.455783 H -2.814082 2.077449 0.047499 H -1.367717 -1.920577 1.100482 H -0.692885 -0.518690 1.946712 H 0.373325 -1.837222 1.429512 Rotational constants (GHz): 3.0013300 0.9674700 0.8593000 Vibrational harmonic frequencies (cm-1): i461.4887 62.1541 82.4323 91.3049 138.6356 164.9916 226.0576 231.5033 268.1468 347.0244 379.2122 430.3464 537.6687 590.5314 617.5874 689.0448 751.8382 819.4741 888.4824 907.3959 929.3876 985.2664 995.0831 1094.0347 1121.5318 1172.7095 1328.0521 1349.5139 1367.1785 1408.0964 1415.6112 1423.9404 1441.8177 1492.1553 1505.8001 1625.5212 1762.5211 2973.1221 3082.1853 3089.2108 3117.4501 3160.2708 3169.9511 3285.2478 3287.5741 Zero-point correction (Hartree): 0.127138 2-ONO2-3-butoxyl_ts2.SStmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64268962 Electronic state : 2-A Cartesian coordinates (Angs): C 1.286855 -0.150258 0.631993 C 0.562538 0.791286 -0.351927 O 0.659743 -0.761510 1.490215 C 1.967755 -1.694397 -0.624401 H 2.352189 0.097904 0.783563 C 1.145206 2.187910 -0.262135 O -0.803545 0.929062 0.047712 H 0.601084 0.418173 -1.373227 N -1.590796 -0.190650 -0.163289 O -1.150978 -1.054545 -0.870285 O -2.649605 -0.123435 0.368470 H 2.568105 -1.140954 -1.334277 H 1.010366 -2.061327 -0.960213 H 2.499047 -2.291804 0.100701 H 2.194323 2.160035 -0.554259 H 1.076089 2.563181 0.758021 H 0.615319 2.865521 -0.927368 Rotational constants (GHz): 2.0991600 1.3805100 1.0771500 Vibrational harmonic frequencies (cm-1): i495.4256 75.6866 78.3668 125.6716 168.3227 185.7221 214.2865 233.6571 281.9421 323.1999 368.2291 487.9080 560.6821 604.3600 631.6949 699.9907 749.2991 809.7043 847.5535 925.0267 936.5046 987.0152 1005.9312 1078.3704 1140.2728 1186.0640 1317.6497 1358.4201 1370.0036 1411.3992 1418.3045 1427.5113 1440.4202 1490.0234 1504.4984 1616.6665 1768.6902 2948.6192 3075.5556 3111.9174 3122.2077 3152.3480 3164.3025 3270.3359 3295.7258 Zero-point correction (Hartree): 0.127509 2-ONO2-3-butoxyl_ts2.SStmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64080173 Electronic state : 2-A Cartesian coordinates (Angs): C 1.653827 0.419955 0.086991 C 0.628680 -0.654623 0.454830 O 2.025258 0.578905 -1.068305 C 0.520873 2.220579 0.378198 H 2.293579 0.720924 0.936740 C 1.294814 -2.015437 0.344054 O -0.451039 -0.655168 -0.495410 H 0.234069 -0.485101 1.451629 N -1.653855 -0.115013 -0.077527 O -2.467853 -0.086342 -0.943841 O -1.758980 0.244413 1.062852 H 0.121711 2.068528 1.370660 H -0.161607 2.132387 -0.454498 H 1.332275 2.921284 0.258984 H 2.166296 -2.052226 0.997139 H 1.620596 -2.176949 -0.681858 H 0.601818 -2.801061 0.637089 Rotational constants (GHz): 2.1892200 1.2738100 1.0243500 Vibrational harmonic frequencies (cm-1): i434.7650 40.7015 66.6511 88.1200 186.9665 212.0197 226.8755 238.6415 251.4236 303.2120 353.8803 469.8340 556.8047 571.0015 599.4543 699.2659 779.1186 813.0173 871.9232 896.1004 923.4389 985.5602 1000.0901 1057.2004 1112.7349 1173.5605 1330.1932 1356.2308 1376.8060 1407.7625 1409.5254 1420.4975 1447.7423 1489.3110 1499.7359 1637.6654 1756.1542 2943.5512 3074.7124 3116.1744 3149.8853 3157.2456 3170.3876 3281.0800 3289.8419 Zero-point correction (Hartree): 0.127104 2-ONO2-3-butoxyl_ts2.SSttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64166462 Electronic state : 2-A Cartesian coordinates (Angs): C -1.829569 0.243268 0.068125 C -0.380455 0.608292 0.386773 O -2.230968 0.131911 -1.082749 C -1.849569 -1.794019 0.719706 H -2.523981 0.491328 0.890888 C -0.163831 2.078319 0.073553 O 0.432634 -0.224940 -0.458536 H -0.157525 0.383825 1.427663 N 1.756774 -0.327356 -0.080564 O 2.404976 -0.985255 -0.830155 O 2.099194 0.225625 0.928348 H -1.507564 -1.690591 1.740281 H -1.156283 -2.194558 -0.003510 H -2.896353 -2.005559 0.567710 H -0.848575 2.684826 0.666327 H -0.367534 2.251930 -0.981804 H 0.854256 2.376403 0.312184 Rotational constants (GHz): 2.4407300 1.1117000 0.9416900 Vibrational harmonic frequencies (cm-1): i446.3055 51.9365 78.1176 85.3591 138.0259 168.3780 201.8518 231.5090 254.6323 303.9887 384.4357 454.7785 553.8389 571.7960 602.2725 668.5238 798.9565 819.3585 878.4688 893.8933 933.0368 978.5519 1000.4873 1080.3839 1115.5355 1154.2106 1333.7908 1358.5347 1379.9333 1406.2379 1418.5061 1422.1019 1438.8356 1491.6725 1501.3712 1634.5506 1757.0649 2949.7038 3074.5699 3116.7725 3128.2040 3150.2663 3169.6784 3278.4168 3296.4771 Zero-point correction (Hartree): 0.126914 ################################################################################# (S,R)-2-ONO2-3-butoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-3-butoxyl.SRppt 6.279e+41 0.06 0.06 5.656e+41 40.2 2-ONO2-3-butoxyl.SRttm 4.639e+41 0.00 0.00 4.639e+41 33 2-ONO2-3-butoxyl.SRptp 4.473e+41 0.73 0.73 1.310e+41 9.31 2-ONO2-3-butoxyl.SRtpp 3.770e+41 0.69 0.69 1.182e+41 8.4 2-ONO2-3-butoxyl.SRmtm 5.036e+41 1.18 1.18 6.879e+40 4.89 2-ONO2-3-butoxyl.SRtmp 2.861e+41 1.25 1.25 3.439e+40 2.44 2-ONO2-3-butoxyl.SRmpp 3.386e+41 1.55 1.55 2.492e+40 1.77 2-ONO2-3-butoxyl.SRpmt 2.616e+41 3.76 3.76 4.602e+38 0.0327 2-ONO2-3-butoxyl.SRpmm 4.561e+41 5.71 5.71 2.961e+37 0.0021 2-ONO2-3-butoxyl.SRmmp 3.520e+41 5.87 5.87 1.731e+37 0.00123 2-ONO2-3-butoxyl.SRmmm 1.805e+41 6.14 6.14 5.692e+36 0.000404 Total 1.407e+42 100 2-ONO2-3-butoxyl.SRmmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66624032 Electronic state : 2-A Cartesian coordinates (Angs): C -1.341674 -0.500574 -0.513887 C -0.491056 0.799385 -0.708445 O -0.615585 -1.641983 -0.685165 C -2.185343 -0.570588 0.762608 H -2.055501 -0.536257 -1.356892 C -0.763537 1.933165 0.262196 O 0.917731 0.512666 -0.830713 H -0.671458 1.163889 -1.718907 N 1.515929 -0.118950 0.234777 O 0.845597 -0.336883 1.208172 O 2.664166 -0.364986 0.050994 H -2.871167 0.272311 0.821284 H -1.542921 -0.571450 1.638728 H -2.762203 -1.492094 0.743348 H -0.636131 1.630240 1.297135 H -1.785707 2.285051 0.125582 H -0.092040 2.762109 0.045146 Rotational constants (GHz): 2.5181500 1.3989000 1.1982100 Vibrational harmonic frequencies (cm-1): 65.9616 82.5205 144.9137 206.8319 234.2334 271.7253 300.7036 340.8022 370.3448 397.7364 476.1725 560.9849 650.0574 755.5814 783.0109 818.7293 923.2947 938.6736 961.4753 987.4123 1039.4356 1057.1724 1107.6203 1169.8251 1182.9602 1219.3250 1306.6112 1359.9168 1380.4873 1390.8056 1416.2430 1422.4680 1480.6641 1496.7213 1501.7412 1517.6385 1756.7049 2928.3751 3080.5507 3086.7677 3107.3977 3147.1639 3164.2215 3176.8814 3181.9191 Zero-point correction (Hartree): 0.132022 2-ONO2-3-butoxyl.SRmmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66654676 Electronic state : 2-A Cartesian coordinates (Angs): C -1.662890 -0.098732 0.016359 C -0.549265 0.762785 -0.590595 O -2.143437 -1.015527 -0.883901 C -1.295467 -0.907450 1.271250 H -2.478570 0.584235 0.299020 C -0.276953 2.055120 0.160048 O 0.615190 -0.025758 -0.952953 H -0.886963 1.015521 -1.595959 N 1.587721 -0.276271 -0.011477 O 1.432072 0.141666 1.102914 O 2.502217 -0.900348 -0.448689 H -0.902780 -0.242442 2.035629 H -0.543543 -1.656297 1.031585 H -2.186653 -1.408685 1.639119 H -0.200154 1.913957 1.233243 H -1.098488 2.740223 -0.047380 H 0.642218 2.516790 -0.196269 Rotational constants (GHz): 2.4338400 1.2477900 1.1419800 Vibrational harmonic frequencies (cm-1): 51.2378 66.3855 138.7073 210.9401 227.2229 263.0042 295.1110 302.8080 344.8633 360.1750 501.2431 553.9085 637.8002 765.6008 795.9120 818.7897 889.2790 914.1711 959.5631 985.8384 1030.4554 1057.0278 1131.5725 1158.0918 1183.1862 1243.9401 1335.8146 1372.9908 1383.2511 1395.7185 1420.1412 1434.1853 1475.7042 1494.7445 1505.2789 1513.3880 1751.6256 2980.4588 3082.0499 3088.5695 3100.1439 3148.5125 3168.7650 3180.4460 3182.9406 Zero-point correction (Hartree): 0.131909 2-ONO2-3-butoxyl.SRmpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67369828 Electronic state : 2-A Cartesian coordinates (Angs): C -1.335614 0.627271 0.458232 C -0.561295 -0.701156 0.449614 O -0.488190 1.689618 0.627681 C -2.043882 0.910045 -0.881104 H -2.091770 0.589663 1.253872 C -1.410265 -1.896952 0.074702 O 0.479350 -0.622668 -0.536639 H -0.104463 -0.846034 1.425096 N 1.679760 -0.056780 -0.110560 O 1.870790 0.043439 1.064860 O 2.396142 0.223731 -1.017080 H -2.845805 0.187575 -1.018107 H -1.332140 0.833670 -1.699928 H -2.470520 1.909466 -0.864193 H -1.712179 -1.846235 -0.969669 H -2.305028 -1.920168 0.696801 H -0.854817 -2.818679 0.230798 Rotational constants (GHz): 2.4438000 1.2894600 1.0998800 Vibrational harmonic frequencies (cm-1): 65.3969 78.0654 98.1536 203.5217 210.6413 264.6376 275.0614 303.5874 337.8630 404.6652 507.5540 564.1190 642.9770 744.9835 803.0661 821.2648 916.3717 930.9189 955.6488 986.3927 1029.7526 1096.9842 1135.1502 1149.6749 1190.1211 1287.9759 1320.7714 1356.8948 1369.9300 1385.8601 1416.1467 1432.2133 1484.1678 1489.9537 1503.7246 1512.9352 1768.8258 3006.1888 3077.1863 3084.1981 3138.4337 3152.2630 3163.6622 3169.0304 3174.8675 Zero-point correction (Hartree): 0.132161 2-ONO2-3-butoxyl.SRmtm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67382791 Electronic state : 2-A Cartesian coordinates (Angs): C 1.772086 -0.001845 0.341368 C 0.367338 0.609154 0.336118 O 1.867095 -1.067858 1.196796 C 2.243620 -0.510706 -1.032683 H 2.475181 0.778751 0.665838 C 0.284534 1.945718 -0.371097 O -0.460698 -0.371866 -0.322702 H 0.036719 0.693308 1.369518 N -1.806920 -0.316780 -0.024424 O -2.174773 0.506091 0.766974 O -2.448618 -1.125531 -0.616524 H 2.185580 0.297945 -1.758386 H 1.611921 -1.331777 -1.360962 H 3.272444 -0.851165 -0.957344 H 0.545303 1.844520 -1.423518 H 0.972507 2.651719 0.093687 H -0.720741 2.353544 -0.296448 Rotational constants (GHz): 2.7157900 1.0751600 0.9692400 Vibrational harmonic frequencies (cm-1): 61.1948 85.0529 92.0318 176.4525 208.5737 221.3722 250.7048 298.6050 349.0324 386.5961 504.3349 553.9166 612.9322 766.7899 820.6803 829.8654 896.1631 919.8160 967.6132 985.9723 1023.5736 1072.3214 1132.8660 1154.8038 1175.4963 1247.9026 1337.1046 1361.1311 1380.2687 1392.0835 1416.0221 1431.3798 1483.5802 1490.7808 1503.4891 1512.8487 1757.2152 2994.1732 3076.6686 3089.4670 3124.2454 3149.7819 3165.0365 3171.7683 3180.9130 Zero-point correction (Hartree): 0.131707 2-ONO2-3-butoxyl.SRpmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.66656896 Electronic state : 2-A Cartesian coordinates (Angs): C 1.316542 -0.669371 0.267797 C 0.535178 0.601272 0.649740 O 0.696544 -1.393493 -0.711714 C 2.787355 -0.395717 -0.020413 H 1.233298 -1.350073 1.136659 C 0.701989 1.765275 -0.315398 O -0.817075 0.231870 0.989210 H 0.888425 0.918552 1.631571 N -1.706432 -0.071702 -0.038999 O -1.490007 0.369418 -1.127396 O -2.630448 -0.717381 0.340183 H 3.245216 0.167857 0.792935 H 2.887119 0.178733 -0.940014 H 3.317885 -1.336988 -0.141300 H 0.644922 1.455171 -1.353937 H 1.674417 2.221418 -0.133175 H -0.064749 2.515181 -0.132372 Rotational constants (GHz): 2.9773600 1.1935200 1.0697000 Vibrational harmonic frequencies (cm-1): 42.3267 55.0136 127.5936 220.9668 239.2215 261.1693 266.0438 328.6418 355.1008 398.1516 478.0641 590.8036 647.7732 762.1621 783.6137 819.5051 906.7000 932.1281 957.5498 997.8716 1032.7516 1095.6402 1111.7332 1148.3549 1194.1075 1215.8140 1271.1974 1360.0611 1374.0205 1402.2934 1416.0994 1423.4529 1485.5184 1495.1913 1502.1983 1511.3556 1767.6829 2920.8188 3071.8153 3083.5085 3096.7171 3146.2540 3152.6687 3164.1380 3182.0310 Zero-point correction (Hartree): 0.131669 2-ONO2-3-butoxyl.SRpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67034266 Electronic state : 2-A Cartesian coordinates (Angs): C -1.246837 -0.516397 -0.325407 C -0.437125 0.794773 -0.295626 O -1.379167 -1.120879 0.896565 C -2.697332 -0.228052 -0.760463 H -0.796734 -1.198804 -1.056987 C -0.481688 1.529815 1.025851 O 0.917431 0.623713 -0.790132 H -0.817822 1.438756 -1.088500 N 1.740640 -0.231091 -0.086340 O 2.860689 -0.237625 -0.489465 O 1.258608 -0.861736 0.812931 H -2.691699 0.151210 -1.780629 H -3.148129 0.511543 -0.100546 H -3.285524 -1.140897 -0.721271 H -0.074634 0.925255 1.830107 H -1.519138 1.755603 1.270828 H 0.066605 2.466344 0.946062 Rotational constants (GHz): 3.0554100 1.1134400 1.0518500 Vibrational harmonic frequencies (cm-1): 66.7055 85.8293 126.6051 196.8689 223.4944 228.0455 285.1461 300.6290 335.3146 423.1456 464.1407 606.6417 643.2101 757.4145 808.6179 821.5942 925.8741 940.4378 961.1689 993.1372 1024.2782 1095.6337 1119.8213 1161.1003 1186.2531 1283.0409 1330.0117 1370.1091 1380.1407 1399.9002 1417.9893 1426.7480 1483.4911 1488.0818 1504.0931 1507.2249 1755.2211 3022.6182 3077.7181 3084.5354 3104.4938 3151.8905 3158.5106 3171.9209 3186.8048 Zero-point correction (Hartree): 0.132329 2-ONO2-3-butoxyl.SRppt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.96613604 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.87909776 T1 diagnostic: 0.020968 E(MP2/Aug-CC-pVTZ) (Hartree): -511.84415805 E(MP3/Aug-CC-pVTZ) (Hartree): -511.86229643 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.84992400 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.86641879 E(PUHF/Aug-CC-pVTZ) (Hartree): -510.02237897 E(UHF/Aug-CC-pVTZ) (Hartree): -510.01558813 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67504996 Electronic state : 2-A Cartesian coordinates (Angs): C -1.180904 -0.584919 0.272883 C -0.401975 0.504681 -0.475229 O -1.512271 -0.211416 1.547071 C -2.407976 -1.064600 -0.504782 H -0.517267 -1.455011 0.411934 C -1.097887 1.848299 -0.439710 O 0.867079 0.745240 0.176534 H -0.206738 0.183788 -1.496809 N 1.841352 -0.202265 -0.051485 O 2.863493 0.028310 0.510941 O 1.570637 -1.126663 -0.771994 H -2.116085 -1.400540 -1.498787 H -3.134546 -0.259742 -0.603467 H -2.876163 -1.888306 0.027618 H -1.269556 2.151078 0.591500 H -2.055644 1.778768 -0.952367 H -0.492512 2.601274 -0.938620 Rotational constants (GHz): 2.7599800 1.0845700 0.9864300 Vibrational harmonic frequencies (cm-1): 43.1247 78.7910 108.6842 196.2038 200.9770 228.7061 260.0352 283.8476 318.8776 387.1152 428.8116 616.6209 657.3396 751.9585 811.8130 822.4859 876.4494 929.2402 965.7573 981.5493 1016.1250 1047.0649 1097.0735 1157.6515 1199.5552 1211.3034 1309.3100 1354.2251 1362.4424 1397.7274 1411.9251 1421.6043 1486.8326 1492.2449 1501.5677 1507.1966 1752.3563 2958.9160 3077.6284 3083.9132 3120.9135 3153.0834 3162.1955 3167.2266 3169.4440 Zero-point correction (Hartree): 0.131149 2-ONO2-3-butoxyl.SRptp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67445846 Electronic state : 2-A Cartesian coordinates (Angs): C -1.584282 -0.501980 -0.371070 C -0.352608 0.374986 -0.135062 O -1.936362 -1.244283 0.725357 C -2.821165 0.343116 -0.723414 H -1.383549 -1.177175 -1.213210 C -0.461352 1.276069 1.074872 O 0.708651 -0.593916 0.047187 H -0.141362 0.940313 -1.041904 N 1.988728 -0.118555 -0.151523 O 2.115560 1.010676 -0.538292 O 2.829789 -0.926152 0.086121 H -2.578603 1.004252 -1.554083 H -3.127889 0.939809 0.132742 H -3.639745 -0.311352 -1.008596 H -0.745553 0.690600 1.947176 H -1.214534 2.043303 0.900919 H 0.485466 1.776390 1.262685 Rotational constants (GHz): 3.4645300 0.9477100 0.8646000 Vibrational harmonic frequencies (cm-1): 63.8568 85.4012 104.8575 164.9100 197.4150 246.5717 273.2279 296.4041 327.7887 392.0624 424.0903 607.7713 631.4647 748.3201 820.3657 846.7888 899.2291 921.4879 971.2724 1002.1968 1028.1300 1047.3420 1081.9781 1139.5989 1189.0351 1245.6667 1344.6106 1350.5471 1374.4320 1399.6813 1415.2187 1430.4587 1481.4143 1495.7004 1500.0834 1513.4735 1755.4553 3011.9763 3080.6409 3083.5138 3112.7261 3155.7514 3162.2082 3171.3246 3177.1038 Zero-point correction (Hartree): 0.131618 2-ONO2-3-butoxyl.SRtmp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67340714 Electronic state : 2-A Cartesian coordinates (Angs): C 1.379509 -0.356447 -0.247057 C 0.522720 0.651607 0.539643 O 2.694617 0.015570 -0.154518 C 1.176731 -1.810272 0.174366 H 1.161430 -0.270477 -1.324840 C 0.464047 2.026813 -0.088579 O -0.788269 0.150229 0.909497 H 0.971779 0.720219 1.531415 N -1.655195 -0.150495 -0.114367 O -1.234796 -0.111182 -1.240373 O -2.746469 -0.438957 0.261395 H 0.170045 -2.147225 -0.063668 H 1.334939 -1.914407 1.247365 H 1.892957 -2.436354 -0.351759 H 0.006822 1.996299 -1.074756 H 1.482766 2.397862 -0.188848 H -0.093071 2.712068 0.547410 Rotational constants (GHz): 2.7648100 1.2149200 1.0193900 Vibrational harmonic frequencies (cm-1): 62.8071 91.4660 138.9384 196.5383 207.3751 220.8118 248.8241 322.6086 377.7793 390.5425 445.4322 496.8443 654.6367 761.4154 814.7769 822.9730 911.5730 928.0017 963.9746 983.7782 1021.1331 1092.2535 1105.9558 1167.7212 1206.6196 1213.2144 1267.9420 1357.5592 1372.5905 1400.3079 1410.2738 1413.9911 1487.9860 1494.8830 1497.3536 1507.8906 1751.1850 2958.5817 3078.1643 3082.7508 3099.6766 3155.4439 3157.9613 3168.1004 3170.2338 Zero-point correction (Hartree): 0.131407 2-ONO2-3-butoxyl.SRtpp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67465921 Electronic state : 2-A Cartesian coordinates (Angs): C 1.428965 -0.431901 -0.390906 C 0.541531 0.648968 0.234816 O 2.646098 -0.469474 0.236506 C 0.851913 -1.853092 -0.261856 H 1.563966 -0.220089 -1.461856 C 1.145067 2.026424 0.070904 O -0.720782 0.689109 -0.470323 H 0.363587 0.414512 1.281178 N -1.769893 -0.029068 0.076422 O -1.603763 -0.566650 1.134391 O -2.744533 -0.009550 -0.606855 H -0.097582 -1.901192 -0.792464 H 0.692806 -2.101245 0.784947 H 1.540572 -2.565728 -0.707873 H 1.247791 2.272623 -0.985886 H 2.132717 2.034286 0.529878 H 0.524374 2.780441 0.549621 Rotational constants (GHz): 2.6939400 1.1721200 0.9429500 Vibrational harmonic frequencies (cm-1): 60.0519 78.1923 98.4450 216.9711 233.3075 250.3684 286.6502 322.0732 349.0413 392.2027 425.5674 494.4377 643.4259 741.0481 815.3349 844.4792 905.6707 921.4565 975.2204 1002.9778 1026.6307 1068.7370 1105.2417 1168.7242 1195.2395 1258.9169 1302.4954 1344.5533 1392.6212 1399.5257 1413.5428 1417.4548 1487.3393 1493.1776 1501.3464 1504.9576 1757.5343 2987.3424 3072.7567 3082.1511 3139.7675 3155.0066 3162.1666 3164.0616 3175.3017 Zero-point correction (Hartree): 0.131754 2-ONO2-3-butoxyl.SRttm ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.96669161 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.87965505 T1 diagnostic: 0.021298 E(MP2/Aug-CC-pVTZ) (Hartree): -511.84438481 E(MP3/Aug-CC-pVTZ) (Hartree): -511.86254239 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.85040535 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.86685876 E(PUHF/Aug-CC-pVTZ) (Hartree): -510.02360664 E(UHF/Aug-CC-pVTZ) (Hartree): -510.01654767 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.67561855 Electronic state : 2-A Cartesian coordinates (Angs): C 1.700870 -0.233445 -0.295260 C 0.399224 0.451448 0.133339 O 2.784577 0.455359 0.178953 C 1.831046 -1.659503 0.267943 H 1.748082 -0.293610 -1.391919 C 0.324719 1.882175 -0.350830 O -0.633875 -0.354004 -0.479148 H 0.302168 0.386287 1.216316 N -1.899790 -0.212092 0.053905 O -2.028344 0.497222 1.011587 O -2.723727 -0.845203 -0.527154 H 0.982222 -2.247325 -0.073451 H 1.835490 -1.626269 1.356169 H 2.754589 -2.112732 -0.081098 H 0.384473 1.910010 -1.439154 H 1.165615 2.438952 0.060148 H -0.598306 2.358292 -0.029403 Rotational constants (GHz): 3.0902700 1.0183900 0.8594800 Vibrational harmonic frequencies (cm-1): 64.9863 86.7724 89.3682 181.7698 219.3036 229.0023 244.6715 324.8784 367.5254 390.8847 442.0317 488.2108 648.5653 745.5595 819.7318 855.2860 909.4982 923.7142 971.2746 1001.7151 1020.4439 1080.1672 1114.0268 1154.5145 1201.1728 1250.5749 1301.6463 1354.8105 1388.2739 1401.1779 1412.8985 1418.0781 1485.1675 1492.7073 1503.0909 1505.1450 1757.7716 2994.8049 3073.2213 3082.4980 3116.3623 3149.4607 3165.0056 3167.4310 3178.6435 Zero-point correction (Hartree): 0.131619 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-3-butoxyl_ts1.SRtpt 8.910e+41 0.00 0.00 8.910e+41 49.6 2-ONO2-3-butoxyl_ts1.SRhpt 1.047e+42 0.64 0.64 3.568e+41 19.9 2-ONO2-3-butoxyl_ts1.SRhpp 1.042e+42 0.64 0.64 3.546e+41 19.7 2-ONO2-3-butoxyl_ts1.SRmpt 6.443e+41 0.74 0.74 1.833e+41 10.2 2-ONO2-3-butoxyl_ts1.SRtmt 1.010e+42 2.68 2.68 1.095e+40 0.609 2-ONO2-3-butoxyl_ts1.SRpmt 5.406e+41 4.39 4.39 3.264e+38 0.0182 2-ONO2-3-butoxyl_ts1.SRcmm 5.037e+41 5.94 5.94 2.223e+37 0.00124 2-ONO2-3-butoxyl_ts1.SRmmm 1.116e+42 6.63 6.63 1.528e+37 0.00085 Total 1.797e+42 100 2-ONO2-3-butoxyl_ts1.SRcmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64630032 Electronic state : 2-A Cartesian coordinates (Angs): C 1.611868 -0.626191 0.482276 C 0.309972 0.907964 0.776390 O 0.849304 -1.561953 0.796158 C 2.170549 -0.510210 -0.917344 H 2.269362 -0.200762 1.262629 C 0.605116 2.010617 -0.189785 O -0.984719 0.422863 0.871630 H 0.590097 1.093133 1.806006 N -1.542753 -0.191622 -0.260505 O -0.898638 -0.190661 -1.265438 O -2.624268 -0.624811 -0.046391 H 2.612226 0.466794 -1.103931 H 1.411460 -0.733057 -1.660947 H 2.965326 -1.254385 -0.997765 H 0.535040 1.698791 -1.226547 H 1.605454 2.392018 0.006292 H -0.108163 2.822240 -0.019105 Rotational constants (GHz): 2.3379000 1.3206400 1.1552300 Vibrational harmonic frequencies (cm-1): i453.6813 50.1228 68.9087 122.5449 186.7167 204.5350 249.8666 262.9324 280.2649 319.9471 419.5361 443.2997 501.7004 604.7433 744.1990 800.7464 862.8735 884.6026 904.6656 918.2309 942.9831 1024.5384 1102.8005 1139.0442 1160.8838 1183.9095 1358.6644 1369.0755 1391.6907 1404.8958 1431.4738 1469.7414 1475.3020 1485.5565 1498.2714 1561.7197 1790.5043 2923.5348 3050.7913 3071.0875 3133.5745 3139.9042 3179.9074 3186.9164 3193.9959 Zero-point correction (Hartree): 0.128719 2-ONO2-3-butoxyl_ts1.SRhpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65446420 Electronic state : 2-A Cartesian coordinates (Angs): C 1.389759 -0.671641 -0.552153 C 0.257186 0.632555 0.538872 O 1.948991 0.101072 -1.347162 C 2.168964 -1.349744 0.555680 H 0.484962 -1.211656 -0.880899 C 1.013290 1.912247 0.578242 O -0.933395 0.803417 -0.138825 H 0.165570 0.029387 1.433722 N -1.868977 -0.239893 -0.008590 O -1.572476 -1.160593 0.694172 O -2.854551 -0.041330 -0.635681 H 1.510250 -1.842745 1.269141 H 2.811364 -0.632953 1.065740 H 2.808850 -2.105813 0.098836 H 1.100140 2.326514 -0.422917 H 2.013115 1.728147 0.964622 H 0.504842 2.627341 1.228012 Rotational constants (GHz): 2.5233800 1.0621600 0.9297900 Vibrational harmonic frequencies (cm-1): i433.9662 39.0912 71.9928 104.4478 176.5901 207.8435 221.8554 233.8667 259.9413 299.3476 385.3289 453.5035 501.8820 606.6883 739.3181 801.8391 873.8835 884.9423 899.8411 921.9519 977.2431 1021.3315 1102.6563 1135.3425 1153.2393 1199.1603 1346.1002 1360.6264 1393.4485 1402.7192 1429.0645 1472.3074 1477.2975 1479.0532 1483.7567 1577.6095 1786.5427 2961.2889 3064.2716 3065.5004 3136.2755 3145.7173 3154.6425 3174.7144 3192.8199 Zero-point correction (Hartree): 0.128436 2-ONO2-3-butoxyl_ts1.SRhpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65446423 Electronic state : 2-A Cartesian coordinates (Angs): C 1.389754 -0.671732 -0.552049 C 0.257186 0.632484 0.538863 O 1.948446 0.100858 -1.347511 C 2.169559 -1.349245 0.555725 H 0.484988 -1.212127 -0.880265 C 1.013270 1.912193 0.578154 O -0.933369 0.803309 -0.138869 H 0.165533 0.029396 1.433766 N -1.869021 -0.239932 -0.008514 O -2.854586 -0.041362 -0.635614 O -1.572576 -1.160579 0.694339 H 1.511264 -1.842079 1.269689 H 2.812072 -0.632142 1.065200 H 2.809362 -2.105396 0.098900 H 1.100086 2.326401 -0.423031 H 2.013102 1.728148 0.964539 H 0.504808 2.627305 1.227892 Rotational constants (GHz): 2.5235400 1.0621000 0.9298000 Vibrational harmonic frequencies (cm-1): i433.9546 38.9154 71.9852 104.4422 176.5268 207.8107 221.8127 233.8337 259.9060 299.3479 385.3063 453.5064 501.8675 606.6923 739.3145 801.8385 873.9002 884.9333 899.8303 921.9459 977.2452 1021.3282 1102.6555 1135.3418 1153.2393 1199.1761 1346.1000 1360.6386 1393.4387 1402.7170 1429.0606 1472.3018 1477.2943 1479.0490 1483.7586 1577.7246 1786.5563 2961.2861 3064.2836 3065.5036 3136.2775 3145.7232 3154.6637 3174.7229 3192.8057 Zero-point correction (Hartree): 0.128435 2-ONO2-3-butoxyl_ts1.SRmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64519108 Electronic state : 2-A Cartesian coordinates (Angs): C -1.919205 -0.240050 0.098459 C -0.387204 0.900469 -0.618533 O -2.278389 -0.797454 -0.952225 C -1.300967 -1.039743 1.222757 H -2.433946 0.687408 0.412535 C -0.197969 2.063199 0.307948 O 0.661171 0.066554 -0.980577 H -0.880717 1.111686 -1.557672 N 1.623287 -0.307922 -0.030569 O 1.518152 0.121327 1.079122 O 2.444949 -1.026060 -0.494072 H -0.815934 -0.412478 1.966715 H -0.597752 -1.769754 0.824384 H -2.110193 -1.588313 1.707957 H -0.217070 1.782866 1.356938 H -0.999649 2.771974 0.111970 H 0.757253 2.553879 0.109388 Rotational constants (GHz): 2.3401700 1.1821900 1.0795800 Vibrational harmonic frequencies (cm-1): i446.9051 28.0154 55.3877 123.1027 188.9044 211.5158 227.4299 263.6508 300.9300 313.0724 425.1890 450.3487 503.0219 601.0112 749.4479 799.8269 856.9757 877.6837 892.3004 938.8786 950.2879 1018.8816 1105.8901 1131.9968 1155.2005 1191.4656 1362.0319 1370.9278 1394.3038 1407.2221 1437.3051 1466.2968 1477.0210 1488.9165 1497.5255 1567.8574 1783.0543 2928.3411 3065.8632 3067.2624 3135.2169 3141.7613 3170.9537 3172.5707 3204.0942 Zero-point correction (Hartree): 0.128714 2-ONO2-3-butoxyl_ts1.SRmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65425191 Electronic state : 2-A Cartesian coordinates (Angs): C -1.405143 -0.915328 -0.500256 C -0.443503 0.905810 -0.429568 O -0.419571 -1.634925 -0.721400 C -2.098434 -0.951244 0.844203 H -2.028222 -0.577058 -1.348971 C -1.426506 1.952593 -0.036825 O 0.500499 0.721646 0.545908 H -0.054580 0.884905 -1.438552 N 1.684470 0.035191 0.135301 O 2.267979 -0.418709 1.059272 O 1.946013 0.055643 -1.022739 H -2.860133 -0.179503 0.936151 H -1.368249 -0.864100 1.647384 H -2.584924 -1.923617 0.932797 H -1.717664 1.842096 1.005529 H -2.310850 1.886882 -0.668472 H -0.984519 2.943845 -0.166628 Rotational constants (GHz): 2.2631900 1.2851400 1.0670500 Vibrational harmonic frequencies (cm-1): i408.4290 59.0909 70.6612 109.5814 172.5584 190.3267 215.4015 256.8930 267.6496 292.8487 420.8464 437.4282 512.0414 593.6094 723.0991 791.1435 845.8467 874.5188 878.1993 931.3659 969.2956 1020.5682 1104.5230 1129.6399 1152.9760 1204.6404 1356.7703 1367.1337 1395.4596 1403.5882 1432.8674 1473.1712 1476.6120 1484.0207 1494.0712 1585.4614 1811.1537 2930.8408 3052.3302 3068.0110 3125.5871 3138.5841 3160.7097 3164.9948 3211.7488 Zero-point correction (Hartree): 0.128393 2-ONO2-3-butoxyl_ts1.SRpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64860591 Electronic state : 2-A Cartesian coordinates (Angs): C -1.412709 -0.911726 -0.194467 C -0.399305 0.791378 -0.726339 O -0.708980 -1.283045 0.756722 C -2.816245 -0.391860 0.018709 H -1.211465 -1.326507 -1.197926 C -0.641002 1.812012 0.338410 O 0.851010 0.299502 -1.030702 H -0.871876 0.959065 -1.688174 N 1.696371 -0.119956 0.040460 O 2.450638 -0.962028 -0.306498 O 1.588709 0.450674 1.076618 H -3.156484 0.222257 -0.814917 H -2.873281 0.167952 0.949897 H -3.482403 -1.253064 0.096172 H -0.635902 1.373405 1.332525 H -1.608258 2.272939 0.149129 H 0.129615 2.584007 0.303084 Rotational constants (GHz): 2.7326200 1.2065400 1.0535400 Vibrational harmonic frequencies (cm-1): i416.8073 49.0924 72.2693 114.7676 203.2525 219.4286 221.5618 235.9403 302.7220 315.0254 382.8945 458.7940 508.0733 590.9716 725.2044 796.5556 850.8865 871.1337 880.0219 908.5369 947.7135 1028.6079 1102.1417 1131.5733 1148.4944 1202.5308 1364.1205 1372.5687 1397.6302 1406.5026 1437.8883 1469.3065 1473.2141 1483.7700 1499.6354 1594.2390 1808.2796 2953.2116 3061.4038 3067.8676 3129.1693 3140.8692 3161.1628 3163.7867 3176.5915 Zero-point correction (Hartree): 0.128556 2-ONO2-3-butoxyl_ts1.SRtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65101444 Electronic state : 2-A Cartesian coordinates (Angs): C 1.685361 -0.420239 -0.392482 C 0.346226 0.758155 0.625401 O 2.719973 0.195142 -0.081900 C 1.384695 -1.783906 0.186447 H 1.201825 -0.197126 -1.356572 C 0.294538 2.045185 -0.127315 O -0.840134 0.099024 0.932128 H 0.906963 0.753355 1.551512 N -1.704878 -0.222652 -0.128311 O -2.779719 -0.550349 0.249996 O -1.265567 -0.158805 -1.237416 H 0.354784 -2.088614 0.010891 H 1.606267 -1.802272 1.252085 H 2.039049 -2.502575 -0.309883 H -0.121287 1.932030 -1.124398 H 1.312683 2.419011 -0.207595 H -0.307494 2.769487 0.427365 Rotational constants (GHz): 2.6561500 1.1376000 0.9609700 Vibrational harmonic frequencies (cm-1): i421.9272 51.9677 62.2787 113.6859 157.0454 159.3476 203.4855 243.0854 268.8410 325.0425 370.4199 448.9101 503.3967 607.6509 735.0784 808.4549 861.4341 884.5818 892.2958 913.6022 935.4771 1015.1411 1098.5886 1127.9536 1161.6017 1168.0394 1361.6036 1371.5002 1398.8216 1404.1262 1422.4188 1470.3045 1477.5384 1478.1437 1494.8056 1575.1149 1783.1058 2988.8952 3057.7155 3067.0388 3137.2099 3144.5454 3164.1019 3178.5066 3197.3270 Zero-point correction (Hartree): 0.128239 2-ONO2-3-butoxyl_ts1.SRtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.94526471 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.85373515 T1 diagnostic: 0.029419 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81262147 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82600142 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.83383523 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.84180721 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99662444 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97228290 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.65534011 Electronic state : 2-A Cartesian coordinates (Angs): C 1.657630 -0.674341 -0.398055 C 0.428273 0.827014 0.263230 O 2.632950 -0.491980 0.346215 C 0.780609 -1.898326 -0.257455 H 1.656018 -0.215593 -1.404682 C 1.177116 2.072804 -0.053086 O -0.738418 0.742359 -0.470905 H 0.332753 0.503637 1.290277 N -1.788371 -0.023050 0.087613 O -2.682050 -0.171236 -0.677812 O -1.660744 -0.401915 1.210140 H -0.143147 -1.809819 -0.828482 H 0.566938 -2.101081 0.789917 H 1.336813 -2.745052 -0.663559 H 1.260811 2.211673 -1.130157 H 2.172156 1.998225 0.377642 H 0.660580 2.938639 0.366842 Rotational constants (GHz): 2.4736300 1.1460300 0.9161900 Vibrational harmonic frequencies (cm-1): i401.1384 51.6771 65.8559 95.0314 189.8530 192.6859 224.6160 242.6396 274.4872 325.2640 352.7215 427.1076 504.3678 598.5121 732.1007 796.4686 863.7246 883.6763 891.8660 914.1255 970.7396 1019.2315 1100.9531 1139.1876 1147.9533 1188.7081 1350.9354 1365.1971 1393.1757 1405.5347 1423.6734 1474.6359 1481.1115 1483.1956 1486.6339 1588.1105 1792.3043 2932.7881 3059.4560 3064.9527 3130.1646 3131.2401 3165.1131 3175.0936 3218.0123 Zero-point correction (Hartree): 0.128295 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-3-butoxyl_ts2.SRttm 1.177e+42 0.00 0.00 1.177e+42 64.7 2-ONO2-3-butoxyl_ts2.SRtpp 1.052e+42 0.63 0.63 3.630e+41 20 2-ONO2-3-butoxyl_ts2.SRppm 8.687e+41 1.11 1.11 1.331e+41 7.32 2-ONO2-3-butoxyl_ts2.SRptt 1.313e+42 1.83 1.83 5.930e+40 3.26 2-ONO2-3-butoxyl_ts2.SRmpt 4.818e+41 1.53 1.53 3.626e+40 1.99 2-ONO2-3-butoxyl_ts2.SRmtm 1.233e+42 2.23 2.23 2.858e+40 1.57 2-ONO2-3-butoxyl_ts2.SRtmp 1.221e+42 2.37 2.37 2.247e+40 1.24 2-ONO2-3-butoxyl_ts2.SRmmt 2.592e+41 4.71 4.71 9.165e+37 0.00504 Total 1.819e+42 100 2-ONO2-3-butoxyl_ts2.SRmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.63825318 Electronic state : 2-A Cartesian coordinates (Angs): C -1.246370 -0.415018 -0.806970 C -0.418734 0.875701 -0.713562 O -0.701395 -1.499567 -0.995180 C -2.196039 -0.767429 1.031963 H -2.271252 -0.224183 -1.173527 C -0.826322 1.905534 0.321629 O 0.988962 0.600772 -0.755326 H -0.540992 1.326601 -1.702838 N 1.515085 -0.145977 0.280964 O 2.632060 -0.494471 0.081170 O 0.829959 -0.325355 1.249198 H -2.793801 0.122489 1.172822 H -1.339532 -0.897323 1.673382 H -2.723058 -1.662014 0.736707 H -0.713050 1.534095 1.334762 H -1.870420 2.173860 0.156534 H -0.225387 2.804564 0.198149 Rotational constants (GHz): 2.3006800 1.3306400 1.2034600 Vibrational harmonic frequencies (cm-1): i508.8397 65.0698 108.0373 151.7203 165.9233 207.4685 235.2831 279.8836 292.9718 335.9492 370.8396 483.4445 559.2983 587.7876 637.3464 667.1644 769.4478 807.6742 848.0678 923.4837 952.9125 981.3400 1016.0935 1074.5656 1153.7102 1173.8735 1323.3577 1357.9400 1370.1150 1409.1865 1420.4298 1424.7335 1442.0241 1492.1283 1515.2712 1614.0651 1767.2298 2939.5052 3063.5298 3079.2425 3121.0623 3145.5732 3188.8147 3274.5594 3307.3416 Zero-point correction (Hartree): 0.127818 2-ONO2-3-butoxyl_ts2.SRmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64293599 Electronic state : 2-A Cartesian coordinates (Angs): C -1.129274 -0.610990 -0.758654 C -0.489475 0.748707 -0.468449 O -0.456715 -1.635134 -0.696043 C -2.332601 -0.918967 0.973537 H -2.036905 -0.560574 -1.386187 C -1.430002 1.850138 -0.030595 O 0.481665 0.595924 0.567210 H 0.016296 1.037217 -1.391993 N 1.700073 0.037062 0.168595 O 2.348105 -0.340355 1.089655 O 1.963323 0.046648 -0.995934 H -3.134923 -0.207911 0.836829 H -1.582961 -0.696030 1.718863 H -2.564750 -1.959818 0.812766 H -1.759240 1.698851 0.994728 H -2.303826 1.861840 -0.682521 H -0.937114 2.817006 -0.096791 Rotational constants (GHz): 2.3892400 1.2175700 1.0761400 Vibrational harmonic frequencies (cm-1): i475.5799 62.2630 79.2928 111.6814 183.6595 198.5153 228.5267 272.8677 292.9383 325.9120 350.2686 491.3936 561.9799 581.8988 611.1269 676.2789 742.7791 806.4809 873.8060 894.1938 920.5715 977.6407 997.3636 1089.2029 1137.6477 1193.2728 1327.3075 1346.6973 1369.9124 1415.9451 1419.2870 1424.3389 1441.1795 1490.0824 1512.9196 1621.2948 1778.2644 2956.2404 3079.1915 3090.3962 3114.5960 3153.2634 3169.4136 3277.6910 3291.0577 Zero-point correction (Hartree): 0.127442 2-ONO2-3-butoxyl_ts2.SRmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64141817 Electronic state : 2-A Cartesian coordinates (Angs): C -1.690131 -0.040835 -0.696692 C -0.323750 0.601846 -0.434107 O -1.783276 -1.161822 -1.179190 C -2.390998 -0.418562 1.286196 H -2.502309 0.698878 -0.811057 C -0.365498 1.893403 0.352366 O 0.455553 -0.398296 0.236807 H 0.106486 0.769005 -1.423012 N 1.825247 -0.298204 0.067839 O 2.240832 0.569228 -0.648250 O 2.428548 -1.118122 0.682212 H -2.631500 0.573550 1.640832 H -1.506469 -0.894870 1.681737 H -3.218357 -1.059910 1.026591 H -0.621780 1.701918 1.392710 H -1.112793 2.561683 -0.076626 H 0.598998 2.394155 0.314740 Rotational constants (GHz): 2.5758000 1.0388600 0.9589500 Vibrational harmonic frequencies (cm-1): i464.6612 59.7283 73.5014 86.8625 122.7855 160.7131 212.6349 237.7889 260.4818 339.7794 379.2507 480.6362 557.3009 593.6035 600.1787 633.5706 775.2421 817.7241 879.2449 895.6614 937.3684 979.5193 995.3853 1100.9097 1137.8784 1164.2952 1324.5855 1355.2775 1381.8630 1413.8111 1418.8995 1425.1021 1440.3123 1487.9457 1510.4906 1623.9615 1761.5992 2956.9457 3076.5092 3095.1906 3117.5489 3149.6590 3166.4286 3280.6952 3293.5545 Zero-point correction (Hartree): 0.127036 2-ONO2-3-butoxyl_ts2.SRppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64358997 Electronic state : 2-A Cartesian coordinates (Angs): C -1.167358 -0.221493 0.643234 C -0.388360 0.571272 -0.424956 O -2.201785 0.224244 1.129305 C -1.914182 -1.812233 -0.550370 H -0.562930 -0.964312 1.188729 C -1.006610 1.922618 -0.685872 O 0.934463 0.839066 0.103883 H -0.269261 0.004617 -1.344203 N 1.818642 -0.218256 0.039396 O 1.422804 -1.253486 -0.428695 O 2.895961 0.041883 0.468107 H -0.976068 -2.243247 -0.870229 H -2.479406 -1.242051 -1.273409 H -2.483756 -2.344991 0.194885 H -1.058313 2.501543 0.233179 H -2.023240 1.777838 -1.045627 H -0.430001 2.463763 -1.432103 Rotational constants (GHz): 2.4424600 1.1248500 0.9153300 Vibrational harmonic frequencies (cm-1): i470.4683 44.4162 77.0030 110.0630 176.7786 197.8523 220.3174 255.2475 268.1162 297.8904 391.9773 432.3855 587.4414 592.9418 599.5936 671.8519 749.0907 819.9170 855.4107 917.1661 931.5220 981.8084 1000.1808 1080.4164 1111.9812 1189.4601 1345.5806 1354.2571 1389.1153 1409.7149 1422.2118 1429.2193 1439.1114 1484.4883 1493.8426 1617.7442 1754.8617 2985.4688 3087.8743 3112.5069 3139.4176 3168.1288 3174.2468 3276.9714 3287.6031 Zero-point correction (Hartree): 0.127425 2-ONO2-3-butoxyl_ts2.SRptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64209524 Electronic state : 2-A Cartesian coordinates (Angs): C -1.505831 -0.655836 -0.312902 C -0.334581 0.234849 0.130911 O -2.225608 -1.216597 0.505656 C -2.821127 0.853684 -1.030181 H -1.410258 -1.039892 -1.341663 C -0.427553 0.654712 1.576453 O 0.794404 -0.646051 -0.086077 H -0.225189 1.083226 -0.540762 N 2.020015 -0.016267 -0.229361 O 2.922540 -0.780047 -0.354863 O 2.038443 1.182658 -0.217722 H -2.264111 1.231082 -1.876137 H -2.876503 1.480806 -0.152622 H -3.681469 0.237691 -1.239460 H -0.501353 -0.225331 2.210779 H -1.324462 1.253904 1.727699 H 0.439566 1.248229 1.856053 Rotational constants (GHz): 3.1351000 0.8766500 0.8454500 Vibrational harmonic frequencies (cm-1): i481.6576 50.4574 80.8712 95.9063 131.8599 167.4326 199.8077 220.5363 271.0771 313.1241 400.2543 415.0179 572.4663 586.9543 613.0243 685.9486 753.1831 818.1596 875.9703 908.4969 924.4170 970.0156 1005.9244 1087.7442 1107.3192 1168.4412 1352.9233 1357.8579 1376.7826 1411.9754 1422.3007 1423.0572 1438.2258 1486.8429 1493.4738 1622.1587 1761.1025 2981.0058 3086.2467 3114.2765 3129.0352 3159.6167 3176.7969 3276.0149 3289.0623 Zero-point correction (Hartree): 0.127083 2-ONO2-3-butoxyl_ts2.SRtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64137579 Electronic state : 2-A Cartesian coordinates (Angs): C -1.348076 -0.022587 0.496961 C -0.456114 0.502965 -0.630611 O -2.457929 0.484266 0.644925 C -1.846876 -1.914011 -0.294684 H -0.846382 -0.547308 1.323082 C -0.200485 1.996239 -0.521916 O 0.741182 -0.288980 -0.819481 H -0.966942 0.305872 -1.572668 N 1.695339 -0.242612 0.180212 O 1.421912 0.334559 1.195640 O 2.696492 -0.816201 -0.108096 H -0.863645 -2.283258 -0.551300 H -2.487864 -1.601431 -1.105771 H -2.336797 -2.348749 0.562889 H 0.243187 2.269697 0.430079 H -1.160686 2.499308 -0.615244 H 0.447797 2.319361 -1.334959 Rotational constants (GHz): 2.4679600 1.1563800 0.9731000 Vibrational harmonic frequencies (cm-1): i483.4326 42.4851 61.9884 118.9273 146.6029 181.1638 192.0856 245.7030 274.8443 344.2621 400.5837 438.7472 491.6068 603.3316 615.1856 663.1651 764.8084 820.2251 860.2721 907.6860 930.8461 989.6378 1017.8929 1097.8926 1141.9690 1162.3228 1317.4638 1349.3921 1382.6466 1405.8712 1411.1897 1423.7892 1438.9102 1491.3035 1509.5087 1611.9981 1758.6991 3005.2475 3086.4662 3110.3386 3112.5244 3161.3017 3186.8863 3276.7977 3284.6493 Zero-point correction (Hartree): 0.127211 2-ONO2-3-butoxyl_ts2.SRtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64403177 Electronic state : 2-A Cartesian coordinates (Angs): C -1.565458 0.347543 -0.393146 C -0.606296 -0.672320 0.213774 O -2.626565 0.590312 0.172662 C -0.505064 2.169745 -0.111560 H -1.443812 0.499678 -1.480858 C -1.195218 -2.063670 0.065573 O 0.627328 -0.664894 -0.533870 H -0.413458 -0.433726 1.254637 N 1.723758 -0.062213 0.060939 O 1.632166 0.296072 1.200180 O 2.657028 0.013979 -0.673655 H 0.344324 2.038855 -0.768877 H -0.327315 2.116486 0.951883 H -1.280985 2.840071 -0.446754 H -1.351438 -2.301829 -0.986227 H -2.154026 -2.091595 0.578955 H -0.527040 -2.803985 0.500293 Rotational constants (GHz): 2.4242100 1.1933200 0.9325100 Vibrational harmonic frequencies (cm-1): i449.4552 50.6480 69.5717 76.2805 181.6422 204.5816 229.1199 237.6751 263.5063 347.6915 387.9722 443.8607 477.6450 578.4373 607.5140 661.1742 741.1412 814.0327 896.6351 918.4469 924.0872 995.9611 1017.2089 1086.3837 1151.5672 1156.3221 1310.0329 1335.4542 1370.0348 1404.8239 1409.8856 1425.9417 1441.4843 1491.2379 1499.2609 1626.1308 1759.1316 2956.3006 3075.1716 3112.5244 3149.6161 3168.1779 3171.7331 3272.1115 3292.7196 Zero-point correction (Hartree): 0.127101 2-ONO2-3-butoxyl_ts2.SRttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -511.93663519 E(CCSD/Aug-CC-pVTZ) (Hartree): -511.84664117 T1 diagnostic: 0.024935 E(MP2/Aug-CC-pVTZ) (Hartree): -511.81092389 E(MP3/Aug-CC-pVTZ) (Hartree): -511.82270306 E(PMP2/Aug-CC-pVTZ) (Hartree): -511.82741582 E(PMP3/Aug-CC-pVTZ) (Hartree): -511.83467569 E(PUHF/Aug-CC-pVTZ) (Hartree): -509.99093066 E(UHF/Aug-CC-pVTZ) (Hartree): -509.97164889 E(UM062X/Aug-CC-pVTZ) (Hartree): -512.64492026 Electronic state : 2-A Cartesian coordinates (Angs): C 1.744817 0.003888 -0.385868 C 0.412906 0.531301 0.141895 O 2.789466 0.413813 0.108372 C 1.680781 -1.996692 0.342246 H 1.713334 -0.405178 -1.410380 C 0.282301 2.006176 -0.187571 O -0.593654 -0.244371 -0.541997 H 0.345187 0.353595 1.212610 N -1.853385 -0.221389 0.025647 O -1.991783 0.374800 1.055942 O -2.658732 -0.829034 -0.605644 H 0.773553 -2.345779 -0.128934 H 1.651207 -1.791637 1.402137 H 2.620378 -2.348157 -0.054697 H 0.344759 2.156417 -1.265292 H 1.101260 2.541140 0.289196 H -0.663188 2.399614 0.178242 Rotational constants (GHz): 2.6861900 1.0468900 0.8541600 Vibrational harmonic frequencies (cm-1): i442.1020 53.1672 74.6929 86.0869 151.7773 178.4956 209.4388 234.0025 267.6049 349.4123 383.3142 457.5200 469.3588 574.0669 592.0103 674.8900 750.2057 819.1071 891.4766 913.9119 932.9888 980.5803 1007.2349 1106.6190 1133.2748 1159.6717 1307.7146 1347.8013 1372.7993 1404.8903 1415.0941 1426.7455 1435.9506 1491.6953 1501.4890 1629.8347 1760.0920 2970.4651 3075.6437 3116.8036 3134.2358 3157.0127 3168.8685 3282.8812 3288.9519 Zero-point correction (Hartree): 0.126985 ################################################################################# (R,S)-2-ONO2-3-hexoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- 2-ONO2-3-hexoxyl.RStppt 6.801e+43 0.07 0.07 6.003e+43 20.9 2-ONO2-3-hexoxyl.RStptt 8.278e+43 0.28 0.28 5.196e+43 18.1 2-ONO2-3-hexoxyl.RSmttt 6.048e+43 0.31 0.31 3.567e+43 12.4 2-ONO2-3-hexoxyl.RSmttp 5.566e+43 0.59 0.59 2.061e+43 7.18 2-ONO2-3-hexoxyl.RStptp 4.948e+43 0.58 0.58 1.852e+43 6.44 2-ONO2-3-hexoxyl.RStppp 1.737e+43 0.00 0.00 1.737e+43 6.04 2-ONO2-3-hexoxyl.RSmtmt 4.252e+43 0.82 0.82 1.069e+43 3.72 2-ONO2-3-hexoxyl.RStttt 4.990e+43 1.11 1.11 7.718e+42 2.69 2-ONO2-3-hexoxyl.RSmtmm 1.491e+43 0.39 0.39 7.715e+42 2.69 2-ONO2-3-hexoxyl.RStptm 6.522e+43 1.31 1.31 7.193e+42 2.5 2-ONO2-3-hexoxyl.RSmptt 4.276e+43 1.11 1.11 6.575e+42 2.29 2-ONO2-3-hexoxyl.RSmtpm 1.123e+44 1.72 1.72 6.174e+42 2.15 2-ONO2-3-hexoxyl.RSpptt 6.733e+43 1.51 1.51 5.294e+42 1.84 2-ONO2-3-hexoxyl.RSmptp 4.961e+43 1.39 1.39 4.745e+42 1.65 2-ONO2-3-hexoxyl.RSmpmt 2.533e+43 1.38 1.38 2.446e+42 0.851 2-ONO2-3-hexoxyl.RSpptp 4.439e+43 1.75 1.75 2.305e+42 0.802 2-ONO2-3-hexoxyl.RStpmm 3.276e+43 1.59 1.59 2.222e+42 0.773 2-ONO2-3-hexoxyl.RStmtt 4.257e+43 1.75 1.75 2.216e+42 0.771 2-ONO2-3-hexoxyl.RStttm 4.252e+43 1.85 1.85 1.882e+42 0.655 2-ONO2-3-hexoxyl.RSmttm 3.344e+43 1.74 1.74 1.769e+42 0.616 2-ONO2-3-hexoxyl.RStmtp 2.869e+43 1.69 1.69 1.656e+42 0.576 2-ONO2-3-hexoxyl.RStpmt 3.412e+43 1.83 1.83 1.547e+42 0.539 2-ONO2-3-hexoxyl.RSmtpp 1.355e+43 1.35 1.35 1.397e+42 0.486 2-ONO2-3-hexoxyl.RSmpmm 1.510e+43 1.47 1.47 1.253e+42 0.436 2-ONO2-3-hexoxyl.RSmptm 3.487e+43 1.99 1.99 1.218e+42 0.424 2-ONO2-3-hexoxyl.RStmpt 1.663e+43 1.67 1.67 9.947e+41 0.346 2-ONO2-3-hexoxyl.RStmpp 9.830e+42 1.36 1.36 9.877e+41 0.344 2-ONO2-3-hexoxyl.RSpttt 3.435e+43 2.29 2.29 7.144e+41 0.249 2-ONO2-3-hexoxyl.RStppm 1.711e+43 1.91 1.91 6.775e+41 0.236 2-ONO2-3-hexoxyl.RSpptm 3.842e+43 2.52 2.52 5.438e+41 0.189 2-ONO2-3-hexoxyl.RSpttp 2.152e+43 2.30 2.30 4.414e+41 0.154 2-ONO2-3-hexoxyl.RSmppt 3.396e+43 2.61 2.61 4.154e+41 0.145 2-ONO2-3-hexoxyl.RSpttm 3.606e+43 2.75 2.75 3.496e+41 0.122 2-ONO2-3-hexoxyl.RSmppp 1.684e+43 2.30 2.30 3.439e+41 0.12 2-ONO2-3-hexoxyl.RSpppt 2.504e+43 2.70 2.70 2.622e+41 0.0912 2-ONO2-3-hexoxyl.RSpppp 1.108e+43 2.25 2.25 2.484e+41 0.0865 2-ONO2-3-hexoxyl.RStmtm 3.062e+43 2.86 2.86 2.455e+41 0.0854 2-ONO2-3-hexoxyl.RSmtpt 3.786e+43 3.07 3.07 2.120e+41 0.0738 2-ONO2-3-hexoxyl.RSttpm 2.990e+43 3.17 3.17 1.409e+41 0.0491 2-ONO2-3-hexoxyl.RSptpt 1.984e+43 2.96 2.96 1.333e+41 0.0464 2-ONO2-3-hexoxyl.RSppmt 4.117e+43 3.56 3.56 1.003e+41 0.0349 2-ONO2-3-hexoxyl.RStmmt 1.972e+43 3.28 3.28 7.746e+40 0.027 2-ONO2-3-hexoxyl.RStmmm 1.808e+43 3.30 3.30 6.883e+40 0.024 2-ONO2-3-hexoxyl.RSmpmp 1.792e+43 3.30 3.30 6.813e+40 0.0237 2-ONO2-3-hexoxyl.RSptmt 2.020e+43 3.56 3.56 4.953e+40 0.0172 2-ONO2-3-hexoxyl.RSptmm 2.043e+43 3.99 3.99 2.437e+40 0.00848 2-ONO2-3-hexoxyl.RStmpm 1.372e+43 3.92 3.92 1.823e+40 0.00635 2-ONO2-3-hexoxyl.RSpppm 1.390e+43 5.03 5.03 2.855e+39 0.000994 2-ONO2-3-hexoxyl.RSptpm 1.199e+43 5.48 5.48 1.151e+39 0.000401 Total 2.873e+44 100 2-ONO2-3-hexoxyl.RSmpmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28983190 Electronic state : 2-A Cartesian coordinates (Angs): C 0.174468 0.178039 0.316742 C -0.932247 0.766434 -0.560600 O 1.361626 0.352646 -0.495046 C 0.330742 0.878479 1.648135 H 0.012000 -0.890993 0.441294 C -2.336863 0.620479 0.078308 O -0.775545 2.103815 -0.791818 H -0.947845 0.237232 -1.523345 N 2.430003 -0.455250 -0.165836 O 3.405685 -0.226084 -0.807819 O 2.269834 -1.279592 0.692260 C -2.681505 -0.809089 0.490239 H -2.391058 1.289472 0.937455 H -3.052750 0.982299 -0.659476 C -2.606295 -1.809698 -0.656229 H -2.038147 -1.131260 1.311707 H -3.695565 -0.793302 0.892632 H -2.971007 -2.787053 -0.344779 H -3.212493 -1.477123 -1.500172 H -1.584460 -1.942110 -1.013996 H -0.539077 0.681272 2.274353 H 0.418005 1.952243 1.492285 H 1.209772 0.511945 2.172711 Rotational constants (GHz): 1.7166200 0.6390500 0.5699900 Vibrational harmonic frequencies (cm-1): 49.7431 70.9838 98.9437 117.3186 138.4923 162.6841 218.8104 226.7770 263.4860 271.3777 310.8988 344.1521 404.5554 422.8240 483.8211 620.5402 637.8164 731.7208 774.5680 820.8555 844.3155 867.9329 908.4002 927.5173 973.2660 979.2370 1022.1886 1062.2481 1073.7155 1091.3040 1116.5402 1145.0827 1189.1477 1198.8119 1266.5266 1298.1332 1347.0433 1358.2624 1365.5991 1371.9859 1388.9321 1415.2132 1420.9282 1432.6726 1486.5246 1498.2941 1498.5686 1503.9198 1510.1255 1512.2860 1754.1373 3002.2260 3060.3056 3066.0891 3078.4732 3080.8156 3097.1047 3124.3362 3126.9586 3130.6000 3140.2304 3152.9376 3169.3093 Zero-point correction (Hartree): 0.189609 2-ONO2-3-hexoxyl.RSmpmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28675147 Electronic state : 2-A Cartesian coordinates (Angs): C 0.148213 0.064348 0.192447 C -0.820033 1.106168 -0.368178 O 1.442016 0.557640 -0.238611 C 0.108930 -0.059760 1.699467 H -0.021655 -0.889148 -0.303501 C -2.311304 0.721877 -0.189832 O -0.683497 2.330861 0.224736 H -0.647560 1.204740 -1.449273 N 2.455895 -0.377028 -0.261728 O 3.514053 0.086806 -0.547722 O 2.176656 -1.517560 -0.011303 C -2.694091 -0.616522 -0.836406 H -2.548608 0.716830 0.875166 H -2.877155 1.536820 -0.636937 C -2.643587 -1.817696 0.103117 H -3.712322 -0.522668 -1.214653 H -2.065599 -0.795720 -1.712164 H -3.006381 -2.713312 -0.399410 H -1.637740 -2.030914 0.462100 H -3.276060 -1.645844 0.975057 H -0.862446 -0.434569 2.019106 H 0.272495 0.916717 2.150866 H 0.869177 -0.756200 2.045241 Rotational constants (GHz): 1.7267600 0.6537100 0.5520900 Vibrational harmonic frequencies (cm-1): 54.5557 73.2663 97.8960 107.7143 113.8848 185.2010 196.1657 220.9535 257.8292 273.0556 298.5964 335.0377 401.9468 422.6032 449.7397 601.8914 634.5616 728.0918 778.6089 820.5442 832.4751 886.0207 909.4697 926.4663 976.5166 981.3283 1027.2985 1069.0317 1079.8284 1091.6405 1096.9882 1135.8328 1179.9226 1211.8254 1265.0974 1294.4954 1345.9025 1361.3443 1365.8931 1378.4346 1384.2487 1415.1919 1422.5351 1436.1282 1488.9001 1494.6454 1499.2423 1504.7483 1510.3693 1514.1357 1754.0130 2996.8549 3060.2370 3067.2647 3080.2489 3084.5724 3100.8329 3130.8449 3132.7935 3134.4121 3144.7539 3158.5906 3170.2208 Zero-point correction (Hartree): 0.189438 2-ONO2-3-hexoxyl.RSmpmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28971359 Electronic state : 2-A Cartesian coordinates (Angs): C 0.310895 -0.019354 0.205284 C -0.693909 0.958576 -0.407343 O 1.582089 0.472899 -0.285243 C 0.295217 -0.042621 1.717413 H 0.153211 -1.010191 -0.216125 C -2.158868 0.604653 -0.052781 O -0.517284 2.241897 0.029980 H -0.604274 0.925025 -1.502047 N 2.618831 -0.436906 -0.264336 O 3.658217 0.029600 -0.608656 O 2.374159 -1.561950 0.075728 C -2.539090 -0.828345 -0.410210 H -2.314952 0.785292 1.012061 H -2.792837 1.307472 -0.593050 C -4.033821 -1.061340 -0.227707 H -2.252979 -1.035346 -1.444217 H -1.985468 -1.531007 0.215463 H -4.303590 -2.089456 -0.463805 H -4.333932 -0.862711 0.801721 H -4.611686 -0.402644 -0.876202 H -0.636002 -0.484462 2.071560 H 0.374405 0.972027 2.103554 H 1.116292 -0.644634 2.099028 Rotational constants (GHz): 2.0498000 0.5425300 0.4863500 Vibrational harmonic frequencies (cm-1): 47.5896 73.5142 92.6837 105.6385 116.1177 165.9811 190.9313 228.8683 252.6859 276.9293 290.1854 303.9576 381.5890 421.9520 492.5703 611.3005 638.2423 747.5272 756.3817 820.9907 839.4280 887.4731 910.6533 935.1306 977.7571 990.1996 1032.7534 1066.7667 1070.2956 1093.5471 1110.0408 1143.7196 1186.0513 1226.2085 1269.9570 1300.6962 1328.4317 1354.9532 1365.3281 1380.3005 1388.8117 1415.2570 1416.8495 1434.4760 1487.9002 1493.1638 1500.6012 1503.9780 1506.1678 1514.5881 1754.4352 3000.7778 3054.9912 3062.9358 3077.0947 3080.2741 3089.4450 3124.0413 3127.4496 3133.9823 3140.6506 3152.0468 3168.8858 Zero-point correction (Hartree): 0.189348 2-ONO2-3-hexoxyl.RSmppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28801280 Electronic state : 2-A Cartesian coordinates (Angs): C -0.294946 0.146637 -0.047340 C 0.782348 -0.943499 -0.199689 O -1.525180 -0.609967 0.112035 C -0.099662 1.055670 1.146840 H -0.372445 0.711778 -0.975152 C 1.915646 -0.558565 -1.177674 O 1.282325 -1.404299 0.983413 H 0.296580 -1.823979 -0.654658 N -2.690242 0.079479 -0.153459 O -3.671646 -0.553685 0.077582 O -2.598617 1.195479 -0.585434 C 2.707927 0.685290 -0.790609 H 2.584632 -1.418262 -1.233853 H 1.464247 -0.425195 -2.162000 C 3.442489 0.546023 0.536062 H 3.430916 0.876269 -1.585928 H 2.049940 1.557304 -0.774262 H 4.022180 1.440881 0.759534 H 2.751611 0.377563 1.364105 H 4.124891 -0.303923 0.509060 H 0.827882 1.616046 1.047873 H -0.046472 0.459808 2.055176 H -0.920127 1.765799 1.218004 Rotational constants (GHz): 2.4557600 0.5485900 0.5275400 Vibrational harmonic frequencies (cm-1): 37.8848 75.5782 90.2073 101.2740 158.8489 192.2272 208.3534 241.5798 254.2290 279.5596 310.1922 343.5760 376.6131 440.2593 520.2707 613.7123 665.6537 726.1534 782.2030 820.0924 835.1686 846.4969 902.8483 919.7026 970.5277 979.9884 1010.9063 1045.5768 1059.7966 1077.7267 1108.2865 1142.0112 1162.3247 1181.1930 1255.8414 1297.4936 1338.8557 1352.7294 1365.8291 1373.3461 1386.9147 1415.3167 1423.3273 1424.8256 1477.3579 1489.4352 1493.1188 1503.3148 1506.0614 1513.7071 1753.5102 2949.9661 3057.2871 3062.2920 3069.3567 3089.3097 3091.7161 3115.4211 3120.6317 3124.7536 3136.7559 3167.9575 3173.5193 Zero-point correction (Hartree): 0.189113 2-ONO2-3-hexoxyl.RSmppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28701403 Electronic state : 2-A Cartesian coordinates (Angs): C 0.364105 -0.017065 0.180228 C -0.684483 0.950938 -0.400506 O 1.630455 0.515885 -0.291264 C 0.362198 -0.080541 1.692370 H 0.235650 -1.002337 -0.265471 C -1.969434 0.246167 -0.876477 O -0.991628 1.994677 0.425599 H -0.245833 1.425056 -1.295041 N 2.694140 -0.362587 -0.270415 O 3.725199 0.143849 -0.583303 O 2.477087 -1.502760 0.034624 C -2.722993 -0.493493 0.222882 H -2.612031 1.014584 -1.308025 H -1.702686 -0.447104 -1.677340 C -4.043469 -1.052876 -0.290206 H -2.110253 -1.311207 0.609061 H -2.904467 0.188579 1.056917 H -4.575842 -1.594023 0.490340 H -4.690799 -0.250929 -0.646126 H -3.876949 -1.739795 -1.121129 H -0.624655 -0.365218 2.053038 H 0.598790 0.900379 2.097540 H 1.085647 -0.811859 2.044157 Rotational constants (GHz): 2.2186000 0.5145800 0.4820100 Vibrational harmonic frequencies (cm-1): 36.2350 71.1326 95.1433 106.0032 124.8051 157.7169 208.9418 214.1499 239.5764 262.5033 284.1094 311.0449 339.4619 434.9287 510.3527 614.3780 649.9043 741.2942 752.3574 820.5225 838.4255 859.2162 910.9128 921.8375 975.3393 982.1806 1006.5583 1036.9648 1060.6193 1076.3615 1103.9657 1158.8852 1165.2916 1184.8110 1264.4514 1318.1707 1322.0578 1351.6091 1356.5276 1367.1695 1398.3261 1415.8623 1416.5006 1423.0281 1479.8536 1493.0525 1495.9759 1502.1064 1504.7075 1512.7549 1754.3854 2954.9092 3051.2957 3060.1877 3066.3425 3086.4169 3091.0933 3114.2404 3118.3034 3129.5395 3139.0693 3166.2030 3175.0969 Zero-point correction (Hartree): 0.188598 2-ONO2-3-hexoxyl.RSmptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28871650 Electronic state : 2-A Cartesian coordinates (Angs): C -0.517485 0.496721 -0.051537 C 0.847077 -0.196009 -0.016310 O -1.449620 -0.597008 0.134749 C -0.699905 1.540836 1.027266 H -0.677062 0.909272 -1.046919 C 1.989220 0.821248 -0.298274 O 1.123417 -0.745446 1.204092 H 0.881827 -0.967007 -0.798958 N -2.743004 -0.351951 -0.277408 O -3.489628 -1.246302 -0.034174 O -2.970369 0.691182 -0.826350 C 3.242506 0.189621 -0.890369 H 1.583862 1.567990 -0.984253 H 2.223016 1.333849 0.636773 C 3.897809 -0.852195 0.007431 H 2.993969 -0.255862 -1.856273 H 3.952435 0.993246 -1.095503 H 4.832798 -1.202027 -0.427825 H 4.115364 -0.433059 0.990695 H 3.247574 -1.712273 0.157913 H -0.014965 2.370908 0.857517 H -0.489931 1.104367 2.001563 H -1.713597 1.933505 1.011347 Rotational constants (GHz): 2.6115000 0.4919500 0.4702300 Vibrational harmonic frequencies (cm-1): 37.7034 62.3594 76.1982 107.3603 121.9574 149.5238 216.4349 229.9503 263.7988 265.9330 307.9267 337.3775 391.5826 420.7053 472.1584 629.7994 646.8738 745.1638 785.0917 820.4644 850.0463 883.6924 894.2877 927.5466 966.3236 981.2024 1007.6089 1068.4809 1082.2282 1087.0603 1123.3096 1140.5157 1176.3857 1234.6767 1274.0768 1296.1930 1327.0442 1347.1288 1364.6022 1381.4480 1394.6568 1416.6442 1423.4154 1433.1189 1476.9494 1491.4185 1496.3448 1502.5202 1504.6775 1507.9425 1754.2857 2997.8366 3057.1741 3061.9904 3065.9620 3082.5131 3091.1436 3110.0320 3116.4162 3134.4552 3147.8794 3155.6507 3172.4197 Zero-point correction (Hartree): 0.189310 2-ONO2-3-hexoxyl.RSmptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28941684 Electronic state : 2-A Cartesian coordinates (Angs): C -0.496025 0.482264 -0.213274 C 0.873346 -0.053825 0.211694 O -1.418007 -0.460758 0.389694 C -0.789364 1.885083 0.270336 H -0.590822 0.399411 -1.295167 C 2.021230 0.682744 -0.524855 O 1.113331 0.064714 1.549431 H 0.937297 -1.114464 -0.069436 N -2.680644 -0.496167 -0.164033 O -3.424610 -1.225024 0.412338 O -2.887728 0.175385 -1.137289 C 3.408820 0.152817 -0.179092 H 1.823677 0.568012 -1.593382 H 1.957827 1.744367 -0.286801 C 3.571169 -1.343068 -0.417583 H 4.130692 0.701386 -0.786242 H 3.632949 0.384022 0.862016 H 4.610736 -1.643148 -0.297142 H 2.980317 -1.923416 0.290634 H 3.259365 -1.616954 -1.427480 H -0.142236 2.598381 -0.237779 H -0.615122 1.949484 1.342564 H -1.819133 2.155450 0.049706 Rotational constants (GHz): 2.3418100 0.5062500 0.4811700 Vibrational harmonic frequencies (cm-1): 37.1810 50.8524 79.5238 101.1878 116.5391 144.6535 208.2187 239.0324 258.5864 274.5419 288.1492 320.6285 380.9243 417.2122 471.2464 628.6470 647.4983 734.0022 774.1821 820.5461 848.7424 881.0854 894.2586 927.6334 966.8373 980.8016 1008.6299 1063.2713 1077.8242 1079.3225 1098.7582 1143.1507 1176.7585 1201.9741 1271.6301 1298.4687 1329.5586 1351.7549 1363.7897 1383.1257 1400.7217 1415.8278 1417.7767 1433.1297 1480.8535 1491.5620 1497.1622 1502.2808 1503.4251 1517.9655 1753.6723 3001.5423 3058.5267 3063.6460 3073.4176 3084.2247 3108.8848 3114.6076 3123.9328 3132.9461 3141.1270 3158.5165 3171.0847 Zero-point correction (Hartree): 0.189060 2-ONO2-3-hexoxyl.RSmptt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28974302 Electronic state : 2-A Cartesian coordinates (Angs): C -0.532043 0.384675 0.040904 C 0.718763 -0.495911 0.036161 O -1.614765 -0.578238 0.036889 C -0.633303 1.293196 1.245882 H -0.576262 0.944887 -0.892158 C 2.010010 0.347135 -0.093148 O 0.855816 -1.243118 1.173239 H 0.679647 -1.171362 -0.830548 N -2.836585 -0.097590 -0.385066 O -3.710857 -0.900713 -0.299114 O -2.888284 1.031538 -0.789706 C 3.230879 -0.489473 -0.446771 H 1.829091 1.104787 -0.860079 H 2.174390 0.872895 0.849424 C 4.491747 0.361515 -0.522229 H 3.352136 -1.276594 0.297454 H 3.059946 -0.985248 -1.404844 H 5.359093 -0.241060 -0.786877 H 4.389233 1.148296 -1.270948 H 4.695925 0.839185 0.436659 H 0.149149 2.049964 1.204657 H -0.515190 0.710283 2.157513 H -1.592674 1.804530 1.259954 Rotational constants (GHz): 2.7660100 0.4496200 0.4360400 Vibrational harmonic frequencies (cm-1): 46.1807 69.1743 73.5702 105.7589 112.8621 119.5940 211.2635 234.3115 249.6991 260.2118 289.6709 307.4333 338.8559 424.3552 475.4573 632.0485 648.8725 739.3175 763.4018 820.7258 842.9464 885.9780 908.1504 933.3687 979.3163 988.1053 1010.5614 1065.8763 1075.2352 1080.3638 1101.1630 1148.7430 1179.1651 1220.0909 1271.5392 1295.9261 1331.3046 1350.5579 1359.1422 1376.8010 1404.3633 1416.7280 1417.7226 1431.5605 1480.7791 1497.5098 1498.7531 1504.0068 1505.6238 1514.1090 1754.1281 2995.8721 3054.3847 3059.5708 3065.7760 3081.7839 3097.7598 3111.7194 3115.8079 3132.1331 3140.0013 3155.8601 3171.0487 Zero-point correction (Hartree): 0.188938 2-ONO2-3-hexoxyl.RSmtmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29105376 Electronic state : 2-A Cartesian coordinates (Angs): C 0.174512 -0.592533 -0.575855 C -0.613910 -0.480417 0.733554 O 1.594574 -0.587684 -0.281623 C -0.055277 -1.904564 -1.292817 H -0.036932 0.255967 -1.223258 C -2.146164 -0.479785 0.521960 O -0.326152 -1.494960 1.602371 H -0.358971 0.464589 1.235369 N 2.142096 0.641763 0.004292 O 3.302496 0.592993 0.261094 O 1.422747 1.605408 -0.039687 C -2.627764 0.556791 -0.490808 H -2.448494 -1.482325 0.216879 H -2.596018 -0.291125 1.496704 C -2.206844 1.980130 -0.145466 H -2.278409 0.295764 -1.492424 H -3.716460 0.494999 -0.528707 H -2.656272 2.696490 -0.831337 H -2.523995 2.240275 0.865742 H -1.124829 2.107132 -0.197688 H -1.085617 -1.953298 -1.642368 H 0.129053 -2.737900 -0.617165 H 0.605643 -1.986697 -2.152444 Rotational constants (GHz): 1.5317400 0.7669500 0.6357500 Vibrational harmonic frequencies (cm-1): 61.6701 71.2157 87.0648 96.0265 154.8640 185.9076 199.2675 222.9621 248.9363 280.7486 298.1420 319.5732 369.2647 409.5180 483.5784 604.9110 660.7565 751.3649 756.9436 812.2932 821.2341 843.7027 913.1380 932.7010 962.5703 986.7817 1020.3497 1038.7688 1059.9918 1085.4444 1098.3547 1155.0481 1182.9000 1202.2205 1262.7937 1295.6010 1340.9239 1353.9832 1368.0001 1378.8647 1384.8300 1412.5647 1423.1454 1426.3318 1484.6350 1499.2307 1502.4265 1505.1124 1511.1587 1515.1970 1749.3679 2988.9884 3059.0394 3063.5542 3077.4882 3081.2937 3095.1055 3125.1440 3129.1394 3131.6139 3139.6223 3157.6356 3166.1733 Zero-point correction (Hartree): 0.189104 2-ONO2-3-hexoxyl.RSmtmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29001400 Electronic state : 2-A Cartesian coordinates (Angs): C -0.338647 0.458524 -0.573033 C 0.397022 0.387705 0.768941 O -1.767725 0.499411 -0.331047 C -0.046953 1.727348 -1.342550 H -0.125896 -0.426009 -1.168477 C 1.932992 0.312129 0.615600 O 0.126403 1.463198 1.569415 H 0.091459 -0.522078 1.305345 N -2.353546 -0.707968 -0.020591 O -3.521323 -0.623550 0.190756 O -1.655293 -1.686962 -0.001670 C 2.393379 -0.804507 -0.316147 H 2.299323 1.277561 0.261035 H 2.344102 0.163587 1.614072 C 3.904227 -0.989642 -0.252155 H 1.889013 -1.735604 -0.046179 H 2.102017 -0.578361 -1.343901 H 4.235626 -1.770073 -0.935284 H 4.419597 -0.066605 -0.520358 H 4.218692 -1.265871 0.754408 H 0.998151 1.734158 -1.649670 H -0.236907 2.597853 -0.717557 H -0.668968 1.781094 -2.232869 Rotational constants (GHz): 1.8103900 0.6007000 0.5465100 Vibrational harmonic frequencies (cm-1): 38.6928 67.5435 77.4014 104.6976 117.9180 161.1694 195.7356 219.9172 246.4331 260.1602 296.0019 300.2406 320.9538 393.3831 489.4170 598.6640 669.6314 749.6764 752.1977 809.5785 821.5344 855.1275 919.3260 933.8130 973.1825 986.3131 1020.7213 1050.9258 1066.2294 1075.3471 1100.5842 1151.6351 1199.6878 1212.8496 1269.0221 1300.8263 1329.7224 1349.3203 1373.0735 1380.7670 1389.5572 1412.8285 1416.0706 1427.9061 1485.3156 1494.6078 1503.0065 1504.2598 1504.8850 1515.4552 1750.7023 2993.1609 3053.2119 3062.3792 3073.3981 3081.5351 3086.7718 3121.3033 3131.5500 3136.6697 3140.9270 3156.5802 3167.7957 Zero-point correction (Hartree): 0.188745 2-ONO2-3-hexoxyl.RSmtpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28864868 Electronic state : 2-A Cartesian coordinates (Angs): C -0.598027 0.754202 -0.499521 C 0.523922 -0.069719 0.148162 O -1.820805 0.600782 0.266204 C -0.336975 2.243735 -0.488211 H -0.786818 0.391867 -1.508057 C 1.691579 -0.280868 -0.854930 O 1.022175 0.500602 1.281616 H 0.156180 -1.076631 0.389156 N -2.494970 -0.585379 0.073703 O -3.478456 -0.680843 0.736488 O -2.042065 -1.370016 -0.717060 C 2.864469 -1.073580 -0.287026 H 1.244322 -0.802156 -1.702521 H 2.032509 0.694763 -1.207625 C 3.852356 -0.223038 0.502100 H 2.481396 -1.882267 0.339183 H 3.386905 -1.548961 -1.118901 H 4.675415 -0.829916 0.877380 H 4.275890 0.558043 -0.130938 H 3.368153 0.255145 1.352094 H 0.582142 2.458705 -1.030588 H -0.225102 2.598990 0.532896 H -1.156935 2.771481 -0.969421 Rotational constants (GHz): 2.0982300 0.5686600 0.5171400 Vibrational harmonic frequencies (cm-1): 21.2514 42.7394 72.3809 93.9981 111.5071 175.1299 182.4053 230.0073 240.4043 282.4858 297.2598 315.6505 380.2234 411.9203 451.1558 631.7265 641.1794 750.5060 767.9147 821.9525 831.6403 876.3224 899.0098 930.9723 957.7791 983.1973 1014.0912 1058.6100 1080.4741 1083.3562 1101.8770 1134.4935 1191.0208 1215.7887 1276.0470 1283.2023 1326.8466 1350.5794 1369.4564 1381.3672 1397.3055 1413.9884 1419.4627 1431.3872 1478.3959 1488.1229 1490.4169 1501.2466 1503.7411 1510.6285 1750.8372 3001.0060 3059.9283 3063.1897 3064.0267 3088.2317 3095.8713 3114.2456 3126.3130 3130.0458 3144.4577 3161.9107 3176.9789 Zero-point correction (Hartree): 0.188814 2-ONO2-3-hexoxyl.RSmtpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28966389 Electronic state : 2-A Cartesian coordinates (Angs): C -0.282628 0.533750 -0.416953 C 0.455691 -0.282396 0.664459 O -1.651640 0.794177 -0.008998 C 0.294053 1.913884 -0.641714 H -0.319653 -0.033394 -1.345531 C 1.425012 -1.326868 0.070505 O 1.059864 0.482079 1.620106 H -0.289271 -0.875160 1.221470 N -2.497266 -0.289063 -0.076621 O -3.612611 -0.042004 0.256088 O -2.038795 -1.336879 -0.451667 C 2.541313 -0.739028 -0.786650 H 1.854274 -1.879627 0.907002 H 0.819603 -2.020817 -0.514526 C 3.497817 0.154190 -0.007324 H 3.098188 -1.570491 -1.222621 H 2.115649 -0.192914 -1.632459 H 4.297485 0.525928 -0.647056 H 2.985123 1.015378 0.425247 H 3.950209 -0.396770 0.817662 H 1.333382 1.829518 -0.953235 H 0.260340 2.490457 0.279193 H -0.266569 2.431147 -1.416957 Rotational constants (GHz): 2.2279200 0.6182100 0.5698200 Vibrational harmonic frequencies (cm-1): 36.8092 73.6895 95.9041 116.3681 146.4592 204.3527 218.1075 253.7384 259.7584 287.7071 308.4697 339.5691 397.3232 417.4512 528.1364 613.8807 667.7995 752.9852 772.9987 814.2337 824.4425 842.5600 905.8238 931.7260 967.1738 980.3690 1013.6445 1038.5517 1056.8885 1079.0428 1113.1683 1137.8899 1171.7133 1192.8197 1257.0439 1295.9359 1332.4058 1355.7919 1363.0192 1376.2327 1386.7583 1412.5064 1421.3902 1424.8535 1477.7342 1486.0886 1492.7940 1501.5187 1503.2504 1511.3970 1748.5583 2955.0752 3054.8370 3058.7044 3071.1357 3088.3839 3089.4532 3116.8823 3121.3816 3124.0029 3135.2740 3166.0279 3174.8878 Zero-point correction (Hartree): 0.189236 2-ONO2-3-hexoxyl.RSmtpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28663642 Electronic state : 2-A Cartesian coordinates (Angs): C -0.438359 0.566399 -0.442397 C 0.373070 -0.488842 0.324638 O -1.752031 0.700275 0.148136 C 0.147484 1.959767 -0.362963 H -0.559269 0.248359 -1.476591 C 1.750299 -0.782574 -0.309313 O 0.460497 -0.214721 1.659175 H -0.210681 -1.425542 0.295185 N -2.647552 -0.303269 -0.148239 O -3.705868 -0.159117 0.374923 O -2.285381 -1.184516 -0.882517 C 2.901216 0.015841 0.299600 H 1.969439 -1.844702 -0.195159 H 1.684593 -0.591963 -1.384277 C 4.216324 -0.281956 -0.408033 H 2.691978 1.085415 0.255430 H 2.979534 -0.237351 1.356853 H 5.041711 0.268512 0.040857 H 4.453706 -1.345211 -0.353195 H 4.164744 -0.008208 -1.462903 H 1.083391 1.993469 -0.917239 H 0.335200 2.233415 0.674357 H -0.539431 2.679510 -0.802580 Rotational constants (GHz): 2.5506600 0.5193400 0.4988000 Vibrational harmonic frequencies (cm-1): 40.4343 58.0987 74.4243 88.4651 114.9499 199.8830 212.8062 237.4893 244.3864 262.3874 303.1185 314.7421 342.0845 404.2208 557.5579 642.3923 666.6032 736.0859 753.1172 805.1440 821.8343 878.5985 898.7067 931.3551 981.9283 989.9723 1042.1617 1054.1506 1060.6210 1073.2558 1113.6479 1156.4754 1172.5083 1206.4663 1256.2892 1305.3991 1320.5010 1346.5199 1356.7079 1369.3408 1398.2732 1413.1752 1415.8493 1421.7319 1482.8465 1492.8846 1500.0499 1504.1596 1504.3615 1517.9390 1751.3942 2944.3796 3055.4349 3058.4251 3078.1231 3084.0373 3098.1413 3113.1918 3119.7291 3133.7601 3137.6479 3160.5912 3162.0470 Zero-point correction (Hartree): 0.188958 2-ONO2-3-hexoxyl.RSmttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28900972 Electronic state : 2-A Cartesian coordinates (Angs): C -0.620426 0.883269 -0.389992 C 0.594859 0.095607 0.110599 O -1.804608 0.460051 0.331446 C -0.524320 2.367407 -0.114706 H -0.777025 0.682046 -1.448313 C 1.878355 0.492892 -0.670934 O 0.855213 0.330616 1.432555 H 0.436713 -0.979602 -0.049796 N -2.351710 -0.740297 -0.068134 O -3.300223 -1.060871 0.574594 O -1.841205 -1.313921 -0.992889 C 2.926665 -0.610377 -0.737004 H 1.561572 0.770774 -1.678651 H 2.293739 1.388642 -0.204644 C 3.440692 -1.059788 0.624958 H 2.509044 -1.463638 -1.276004 H 3.759960 -0.242488 -1.338768 H 4.241745 -1.788880 0.512118 H 3.827927 -0.212088 1.191648 H 2.648376 -1.511946 1.219036 H 0.313149 2.787281 -0.669722 H -0.365475 2.542040 0.947095 H -1.436121 2.868885 -0.430246 Rotational constants (GHz): 1.8224800 0.6117100 0.5441800 Vibrational harmonic frequencies (cm-1): 40.5524 59.8647 67.3256 102.4346 123.0690 199.9945 207.1854 239.5706 249.6300 289.1441 297.1386 323.8421 387.7567 407.9497 460.6156 626.0357 657.4783 750.4347 770.1332 821.4324 846.1227 872.1427 894.4958 933.0813 961.0951 983.9621 1005.6181 1058.8525 1074.3633 1083.5958 1102.3482 1138.2249 1192.3845 1224.3616 1274.4313 1294.0854 1331.2686 1355.5938 1363.4104 1382.6357 1396.8859 1415.1822 1424.6307 1430.0853 1476.6631 1491.9911 1492.9294 1503.7649 1505.0358 1508.6374 1751.7957 3005.7333 3056.4190 3059.7256 3066.6812 3083.8165 3090.6663 3107.8561 3119.9826 3135.1000 3147.9549 3159.1393 3170.0355 Zero-point correction (Hartree): 0.189212 2-ONO2-3-hexoxyl.RSmttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29019860 Electronic state : 2-A Cartesian coordinates (Angs): C -0.639955 0.918064 -0.423668 C 0.619768 0.296826 0.193251 O -1.824343 0.437090 0.257777 C -0.698771 2.420250 -0.249051 H -0.714180 0.636498 -1.472435 C 1.841280 0.430488 -0.734620 O 0.878004 0.756620 1.451507 H 0.447820 -0.785169 0.328976 N -2.207418 -0.847159 -0.059334 O -3.178149 -1.208826 0.525511 O -1.549556 -1.447678 -0.868072 C 3.118544 -0.156366 -0.144377 H 1.590403 -0.075993 -1.669871 H 1.989255 1.487011 -0.966167 C 2.997451 -1.633931 0.209983 H 3.918768 -0.018973 -0.873103 H 3.398001 0.411377 0.743009 H 3.965548 -2.047086 0.488487 H 2.324927 -1.786769 1.053882 H 2.617683 -2.210690 -0.635654 H 0.155048 2.879668 -0.744367 H -0.668386 2.673157 0.808556 H -1.610497 2.817454 -0.688878 Rotational constants (GHz): 1.6506400 0.6724800 0.5536600 Vibrational harmonic frequencies (cm-1): 33.6513 48.5696 68.3655 104.7825 118.6938 189.1427 195.6252 230.6896 251.7572 271.6032 282.8861 308.2510 382.3110 408.6756 467.9407 634.9687 650.0384 751.0030 755.5397 822.1579 832.2249 867.4439 900.0156 928.2372 954.6160 982.0718 1011.8377 1030.4530 1062.1801 1078.1991 1109.1816 1154.9984 1176.5903 1196.4134 1267.0228 1284.6643 1317.7554 1354.6261 1359.0404 1377.3833 1388.1546 1414.7242 1417.5259 1423.0477 1480.9210 1491.4846 1492.4025 1503.0438 1504.1979 1516.5699 1750.4346 2951.9738 3058.0728 3058.6977 3074.2506 3084.1273 3102.1667 3112.2170 3122.7241 3131.8251 3139.7304 3160.1695 3170.1370 Zero-point correction (Hartree): 0.188564 2-ONO2-3-hexoxyl.RSmttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29048972 Electronic state : 2-A Cartesian coordinates (Angs): C -0.632155 0.772349 -0.484924 C 0.469057 0.086534 0.332703 O -1.925189 0.525463 0.115681 C -0.503423 2.280352 -0.484706 H -0.643680 0.373448 -1.497535 C 1.845355 0.159259 -0.345668 O 0.525884 0.546960 1.619061 H 0.214941 -0.983161 0.436296 N -2.453254 -0.727922 -0.101716 O -3.507968 -0.892231 0.423039 O -1.822116 -1.496415 -0.778510 C 2.860588 -0.781639 0.286937 H 1.720409 -0.075962 -1.405871 H 2.206667 1.188710 -0.284937 C 4.243650 -0.629020 -0.331622 H 2.904019 -0.584434 1.358578 H 2.513534 -1.811065 0.170198 H 4.957800 -1.314539 0.121896 H 4.218032 -0.832285 -1.403091 H 4.620209 0.385373 -0.194556 H 0.422363 2.567218 -0.980440 H -0.488065 2.652557 0.538276 H -1.336781 2.732365 -1.017300 Rotational constants (GHz): 1.9978700 0.5453200 0.4916700 Vibrational harmonic frequencies (cm-1): 35.7215 63.6402 70.5969 94.9690 109.1340 151.5713 205.5647 228.3735 245.4732 272.1477 285.7301 307.6858 327.2840 395.9975 473.9382 632.1378 674.1457 734.1773 752.8846 822.4280 830.3443 871.1050 908.5314 933.5286 967.8496 984.7977 1006.8609 1045.4168 1070.7762 1079.1998 1104.3781 1157.8054 1193.9227 1206.2737 1260.8734 1292.3166 1323.6322 1335.7896 1357.7908 1372.2153 1395.0055 1414.4053 1416.8079 1423.7321 1481.8211 1492.8666 1497.7831 1504.7540 1505.3167 1512.6006 1751.0784 2950.3240 3051.2753 3058.4719 3062.9776 3081.4852 3091.5991 3108.6062 3123.9837 3129.9167 3137.5920 3159.9231 3165.7865 Zero-point correction (Hartree): 0.188416 2-ONO2-3-hexoxyl.RSppmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28602722 Electronic state : 2-A Cartesian coordinates (Angs): C -0.533398 0.293902 0.788119 C 0.728813 1.076246 0.412981 O -1.142709 -0.057730 -0.471600 C -0.252702 -0.948748 1.606850 H -1.206704 0.968513 1.313133 C 1.706932 0.297277 -0.516785 O 0.433212 2.239285 -0.242825 H 1.267591 1.302134 1.344773 N -2.497436 -0.309105 -0.431797 O -2.943885 -0.627570 -1.488238 O -3.062736 -0.187718 0.619703 C 2.912686 -0.261249 0.230122 H 1.152608 -0.496571 -1.017973 H 2.046556 0.980330 -1.296177 C 3.820119 -1.062395 -0.693390 H 3.469373 0.566772 0.674028 H 2.577315 -0.889055 1.058459 H 4.687011 -1.448390 -0.159266 H 3.285742 -1.909459 -1.124885 H 4.179310 -0.442862 -1.515750 H 0.294057 -0.682405 2.511425 H 0.346073 -1.654819 1.031921 H -1.182639 -1.430790 1.899193 Rotational constants (GHz): 1.8961000 0.5488600 0.5346000 Vibrational harmonic frequencies (cm-1): 51.1452 57.9292 78.3488 86.4315 94.7659 178.1454 220.7700 237.9924 244.7132 258.0464 272.9962 317.3785 388.3005 426.1283 510.6828 574.9845 620.4213 734.0346 775.1470 820.0635 828.7635 884.8880 897.4155 931.9585 966.7694 983.9173 1049.0643 1062.6153 1078.9042 1110.9275 1134.9594 1163.7702 1174.1154 1241.8597 1258.8448 1308.7803 1325.8165 1341.3924 1360.6283 1384.2480 1391.8229 1413.6543 1415.2923 1430.9896 1486.1899 1488.7213 1498.0921 1502.8827 1508.9247 1514.8626 1754.5321 2988.4218 3057.0518 3061.7607 3072.3349 3080.3264 3089.5250 3123.2512 3123.6152 3132.1076 3139.2188 3146.3154 3162.0886 Zero-point correction (Hartree): 0.189134 2-ONO2-3-hexoxyl.RSpppm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28386505 Electronic state : 2-A Cartesian coordinates (Angs): C 0.286202 -1.023260 0.333448 C -1.094582 -1.286569 -0.280283 O 0.729799 0.211640 -0.272212 C 0.286976 -0.920749 1.843884 H 0.948246 -1.815595 -0.009855 C -2.263904 -0.372172 0.114218 O -1.004054 -1.439687 -1.639632 H -1.364535 -2.302777 0.065230 N 2.094374 0.418358 -0.274134 O 2.403945 1.473236 -0.730763 O 2.795912 -0.449534 0.164921 C -2.183517 1.075958 -0.394017 H -3.147653 -0.853592 -0.304060 H -2.383802 -0.388061 1.199875 C -1.642465 2.073089 0.625003 H -1.586925 1.109082 -1.306956 H -3.189173 1.388083 -0.677034 H -1.682515 3.087655 0.230458 H -2.238778 2.048205 1.539133 H -0.606600 1.866832 0.885603 H -0.150313 -1.823650 2.271275 H -0.298256 -0.063909 2.173118 H 1.302599 -0.823807 2.220133 Rotational constants (GHz): 1.4733600 0.7933500 0.6929500 Vibrational harmonic frequencies (cm-1): 55.0326 73.1419 94.2135 100.2593 135.4584 184.0437 203.3542 223.9728 261.9671 263.6397 280.3811 372.5001 398.9408 450.6005 507.1273 579.7648 656.9180 745.7339 778.7769 817.6485 819.8797 878.7665 891.9782 922.2569 975.3865 993.5033 1027.3274 1048.1503 1069.2664 1104.8673 1127.5310 1152.6383 1173.4455 1207.5466 1240.6213 1292.2064 1319.5894 1357.2664 1368.7805 1382.2152 1388.2621 1413.5731 1416.5967 1428.0062 1478.1627 1489.6787 1499.0763 1507.4575 1512.2753 1517.4892 1756.8111 2923.8179 3061.9434 3068.3943 3072.6069 3076.7334 3107.1065 3114.6606 3124.1963 3129.5262 3148.6172 3155.5401 3168.5993 Zero-point correction (Hartree): 0.189306 2-ONO2-3-hexoxyl.RSpppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28830847 Electronic state : 2-A Cartesian coordinates (Angs): C -0.382718 -1.049951 0.201675 C 1.074922 -1.005972 0.681916 O -0.745140 0.324395 -0.057798 C -0.601864 -1.900923 -1.031297 H -0.989398 -1.398892 1.034777 C 2.152446 -0.681654 -0.371826 O 1.218977 -0.248408 1.811607 H 1.302693 -2.033245 1.022048 N -2.092527 0.611532 0.024443 O -2.339502 1.752254 -0.209846 O -2.842969 -0.279794 0.308771 C 2.042448 0.694514 -1.023049 H 3.110793 -0.764983 0.143532 H 2.127539 -1.463233 -1.132746 C 2.108975 1.842464 -0.025052 H 2.864841 0.782142 -1.736161 H 1.121718 0.763155 -1.603410 H 2.100937 2.803221 -0.538275 H 1.256401 1.824305 0.654970 H 3.017173 1.783070 0.575921 H -0.206474 -2.903243 -0.863433 H -0.091910 -1.466241 -1.890029 H -1.662804 -1.985215 -1.254368 Rotational constants (GHz): 1.5729500 0.7929000 0.6724000 Vibrational harmonic frequencies (cm-1): 58.3522 77.8534 82.3808 99.7001 157.1344 184.5064 213.7339 232.8182 257.0253 265.7126 336.5331 354.6492 384.7168 477.6299 515.8160 579.1846 656.5010 756.0554 785.0950 802.7117 820.2092 858.9496 899.6412 921.1966 970.9832 980.8782 1024.9541 1056.1352 1066.7270 1082.7044 1130.6994 1148.1626 1172.6900 1199.6437 1257.6350 1300.1460 1321.2507 1363.3166 1368.7238 1371.6688 1392.5480 1415.3005 1421.1656 1426.9723 1475.0414 1488.6619 1492.4653 1502.0876 1508.9925 1511.6618 1756.1389 2930.1940 3059.1554 3064.2799 3071.1349 3074.0520 3100.6025 3116.1015 3123.4437 3130.2769 3136.6359 3146.0309 3165.1233 Zero-point correction (Hartree): 0.189321 2-ONO2-3-hexoxyl.RSpppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28715026 Electronic state : 2-A Cartesian coordinates (Angs): C 0.566652 -0.995522 0.167818 C -0.774618 -1.277939 -0.524439 O 0.872843 0.380523 -0.153540 C 0.543831 -1.200973 1.667238 H 1.318812 -1.620663 -0.308392 C -2.029226 -0.633559 0.077172 O -0.685117 -1.075286 -1.876323 H -0.912933 -2.373094 -0.446143 N 2.211027 0.716327 -0.108477 O 2.411509 1.862861 -0.357034 O 2.999560 -0.145192 0.165364 C -2.048525 0.891085 0.031949 H -2.874491 -1.021348 -0.494670 H -2.156387 -0.981751 1.104817 C -3.408070 1.438455 0.445585 H -1.273444 1.295283 0.683548 H -1.800542 1.220382 -0.979160 H -3.418160 2.527168 0.429157 H -4.190992 1.084341 -0.226043 H -3.667001 1.116652 1.455718 H 0.188048 -2.205716 1.897129 H -0.122517 -0.480507 2.139849 H 1.541795 -1.087572 2.083859 Rotational constants (GHz): 1.5969900 0.6648500 0.5989700 Vibrational harmonic frequencies (cm-1): 53.5368 71.4785 81.9551 94.2666 111.5741 169.5848 203.1853 226.9817 247.4616 263.1301 278.2891 336.2815 384.8924 470.3843 509.1621 577.0062 666.3057 741.7420 778.7860 814.9811 820.3487 865.7281 903.1982 928.1612 975.6117 995.3816 1020.4360 1047.6837 1066.3004 1083.6838 1128.5735 1163.5705 1171.0184 1202.2019 1249.7670 1296.3756 1324.8977 1340.9117 1366.8786 1367.1652 1406.3341 1414.5721 1414.9022 1426.0245 1477.2808 1488.3816 1495.6261 1504.6414 1509.7151 1511.7006 1756.7100 2926.2407 3057.2878 3059.6968 3072.5735 3074.4741 3095.2801 3111.3035 3125.9340 3129.9882 3139.5807 3146.6167 3165.4886 Zero-point correction (Hartree): 0.188881 2-ONO2-3-hexoxyl.RSpptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28770075 Electronic state : 2-A Cartesian coordinates (Angs): C 0.569072 0.743624 0.388107 C -0.910006 0.369293 0.534777 O 1.171765 -0.384527 -0.281172 C 0.794041 2.021359 -0.392536 H 0.999293 0.815985 1.384931 C -1.538308 -0.214701 -0.763468 O -1.095559 -0.583440 1.496231 H -1.467794 1.283592 0.789114 N 2.531008 -0.533016 -0.098024 O 2.983518 -1.457730 -0.695521 O 3.092445 0.252114 0.614332 C -3.034399 0.042218 -0.885495 H -1.006583 0.227887 -1.606089 H -1.322139 -1.283542 -0.783639 C -3.862835 -0.556610 0.244242 H -3.208298 1.119737 -0.941413 H -3.365631 -0.372588 -1.839395 H -4.926823 -0.413130 0.061032 H -3.673095 -1.626602 0.336370 H -3.617453 -0.100965 1.202447 H 0.326220 2.855437 0.129660 H 0.365038 1.951694 -1.391345 H 1.857473 2.231174 -0.480223 Rotational constants (GHz): 2.2738300 0.5404200 0.5158800 Vibrational harmonic frequencies (cm-1): 35.9781 63.6994 75.9691 95.1590 124.8213 160.6546 200.4122 236.1213 241.5809 259.5008 313.4868 347.5772 387.8095 437.8184 505.8290 589.3370 609.5408 758.8241 770.8424 820.7106 845.2052 861.3871 895.6825 924.9377 954.2639 981.6378 1012.5631 1067.3080 1083.4038 1106.5880 1134.1753 1143.6596 1171.1897 1229.7041 1275.3036 1296.6124 1325.1212 1353.3721 1364.2176 1379.9659 1388.7435 1415.4223 1422.6013 1431.5902 1475.5860 1490.3353 1490.8653 1502.4373 1506.8425 1508.4279 1755.8474 2982.9356 3053.1280 3066.8546 3075.7413 3078.7617 3092.4424 3124.0910 3125.3695 3135.7738 3144.6501 3150.4257 3165.0302 Zero-point correction (Hartree): 0.189147 2-ONO2-3-hexoxyl.RSpptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28866826 Electronic state : 2-A Cartesian coordinates (Angs): C 0.523048 0.724373 0.321426 C -0.913809 0.232823 0.523749 O 1.222868 -0.401436 -0.251433 C 0.642345 1.941914 -0.571695 H 0.946640 0.918877 1.304814 C -1.576731 -0.328892 -0.758584 O -1.001386 -0.720718 1.496615 H -1.517358 1.098374 0.839462 N 2.589246 -0.414909 -0.063888 O 3.121284 -1.347056 -0.578715 O 3.079558 0.476751 0.571425 C -3.006027 -0.813245 -0.540120 H -1.563072 0.474746 -1.497419 H -0.951931 -1.137352 -1.135445 C -3.925659 0.245847 0.055152 H -3.396385 -1.135795 -1.506578 H -2.995142 -1.691679 0.104464 H -4.959780 -0.094660 0.058838 H -3.654047 0.471028 1.086568 H -3.882005 1.173091 -0.520273 H 0.008570 2.742752 -0.190396 H 0.333633 1.706751 -1.588865 H 1.668554 2.300973 -0.590648 Rotational constants (GHz): 2.3841100 0.5359100 0.5068300 Vibrational harmonic frequencies (cm-1): 37.6875 61.4084 79.0720 87.3328 120.7457 159.6047 207.1323 216.9014 250.2194 260.1258 283.7096 315.9678 376.5134 440.9606 515.8547 591.9244 606.0248 744.5077 772.2496 820.3256 834.0102 861.1991 900.2745 922.9536 958.2292 980.9479 1010.1191 1059.4488 1066.1115 1091.2439 1132.2678 1149.6698 1175.8708 1199.7149 1274.7188 1301.5031 1327.3131 1350.3570 1366.2699 1380.9725 1400.7948 1415.5706 1415.6554 1430.5636 1484.0059 1489.3479 1492.0621 1502.9703 1509.7228 1517.6544 1755.9739 2975.8633 3055.4504 3071.5879 3074.5740 3077.7982 3108.7376 3123.7369 3127.9568 3135.5582 3139.8463 3149.2826 3166.1697 Zero-point correction (Hartree): 0.188888 2-ONO2-3-hexoxyl.RSpptt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28881294 Electronic state : 2-A Cartesian coordinates (Angs): C 0.684408 0.900153 0.034155 C -0.756434 0.826630 0.549387 O 1.118225 -0.475275 -0.041726 C 0.825121 1.585622 -1.308946 H 1.282696 1.402415 0.791778 C -1.654919 -0.182501 -0.204253 O -0.813483 0.494814 1.874956 H -1.212293 1.820650 0.418818 N 2.482339 -0.676405 0.006516 O 2.788286 -1.822369 -0.094348 O 3.188779 0.283780 0.139945 C -3.133744 -0.003110 0.105653 H -1.472582 -0.053843 -1.272948 H -1.326147 -1.188910 0.056782 C -3.987901 -1.030053 -0.626433 H -3.287917 -0.086136 1.181458 H -3.442371 1.005662 -0.179567 H -5.045635 -0.893071 -0.407106 H -3.856088 -0.950775 -1.706434 H -3.712616 -2.043227 -0.331975 H 0.439779 2.602942 -1.243167 H 0.271890 1.052284 -2.080352 H 1.871266 1.638795 -1.600887 Rotational constants (GHz): 1.9824600 0.5298500 0.5022800 Vibrational harmonic frequencies (cm-1): 42.3727 61.6685 72.3609 82.1383 108.1061 136.3464 202.8321 214.8491 244.1960 253.3409 277.6376 295.9777 371.1513 419.9575 509.7997 585.3707 610.8587 731.5363 772.8883 821.1620 830.7758 872.2045 905.2320 932.6772 964.7266 980.3096 1007.3538 1059.4568 1072.8402 1088.9602 1136.4713 1157.0397 1176.7125 1215.5836 1273.9612 1294.9979 1329.0069 1342.6021 1362.9884 1378.0823 1403.3589 1416.2255 1417.6204 1430.4371 1480.7762 1490.3997 1498.1784 1504.6502 1510.0417 1514.1536 1756.2909 2976.5620 3057.5173 3061.2490 3072.8127 3078.7402 3103.8345 3121.9163 3123.7156 3134.3336 3139.3747 3150.3686 3164.7393 Zero-point correction (Hartree): 0.188641 2-ONO2-3-hexoxyl.RSptmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28598224 Electronic state : 2-A Cartesian coordinates (Angs): C -0.406887 0.846937 -0.533838 C 0.630219 -0.286609 -0.573811 O -1.345107 0.578127 0.519880 C 0.182909 2.208822 -0.236199 H -0.943693 0.863792 -1.478923 C 1.447881 -0.409169 0.748465 O 0.020075 -1.502893 -0.702968 H 1.323104 -0.093888 -1.404306 N -2.420589 -0.242150 0.183222 O -2.999439 -0.646737 1.139829 O -2.662577 -0.408917 -0.975032 C 2.840908 0.207659 0.639339 H 0.859107 0.039851 1.547209 H 1.543897 -1.469127 0.988622 C 3.794197 -0.636164 -0.197828 H 2.772040 1.215741 0.226237 H 3.243850 0.314789 1.647907 H 4.770934 -0.162036 -0.280814 H 3.932445 -1.618553 0.254154 H 3.414061 -0.790867 -1.208260 H 0.949851 2.444653 -0.973411 H 0.631830 2.235187 0.755462 H -0.592273 2.970008 -0.286867 Rotational constants (GHz): 2.1315700 0.6120100 0.5626300 Vibrational harmonic frequencies (cm-1): 52.3886 62.6648 75.5771 96.1368 114.9018 194.1567 226.7806 231.4830 274.7901 281.5623 313.0789 346.3498 387.3886 432.2879 518.0990 576.5583 648.3218 745.7497 752.2903 811.5554 829.5008 880.0867 905.0084 923.7260 942.1071 981.1616 1036.6402 1062.4507 1090.4172 1111.1477 1135.8722 1162.1474 1190.3719 1240.2845 1275.1053 1307.0641 1338.4850 1351.5453 1360.7197 1368.4635 1382.1247 1415.4228 1421.1376 1434.1765 1484.6014 1490.1488 1496.6822 1506.0152 1508.5349 1511.1780 1769.1036 3006.4114 3063.7678 3067.4207 3075.5988 3077.5008 3101.9914 3128.3071 3131.8644 3135.1651 3140.9607 3152.3605 3161.4868 Zero-point correction (Hartree): 0.189763 2-ONO2-3-hexoxyl.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28669850 Electronic state : 2-A Cartesian coordinates (Angs): C 0.463215 0.945046 0.433933 C -0.437055 -0.169832 0.991578 O 1.182705 0.431239 -0.698019 C -0.289764 2.159191 -0.065367 H 1.180639 1.230341 1.199164 C -1.508162 -0.661196 -0.025419 O 0.298325 -1.290002 1.266947 H -0.950381 0.206168 1.887711 N 2.371481 -0.237216 -0.411698 O 2.772957 -0.866301 -1.337376 O 2.861444 -0.080701 0.667023 C -2.877035 -0.028594 0.200850 H -1.137271 -0.469932 -1.033363 H -1.595959 -1.744071 0.073824 C -3.878723 -0.486267 -0.851299 H -3.231983 -0.301200 1.196779 H -2.797587 1.059459 0.187005 H -4.861504 -0.050677 -0.677329 H -3.553167 -0.195188 -1.850580 H -3.983904 -1.571545 -0.839595 H -0.919483 2.554157 0.731236 H -0.919479 1.906263 -0.917086 H 0.411410 2.932759 -0.370133 Rotational constants (GHz): 1.9949600 0.5918000 0.5673300 Vibrational harmonic frequencies (cm-1): 53.3738 69.6412 71.3058 97.4536 113.7446 212.3622 228.0993 248.7306 259.7383 277.1041 293.1288 311.8966 399.0266 429.4070 518.3685 573.7505 659.7431 736.4661 750.3252 809.1108 826.0698 895.0634 902.1688 921.6376 955.7760 983.3602 1053.1886 1065.1956 1086.8130 1122.6841 1140.0441 1163.7234 1190.4340 1249.5945 1286.3153 1311.8600 1322.6951 1344.6954 1366.3769 1372.5436 1384.8333 1415.7387 1416.1337 1432.6121 1485.9648 1490.4186 1498.9733 1502.9487 1509.7752 1516.3486 1769.2489 2997.4441 3061.5562 3065.1898 3075.2906 3076.9851 3098.3697 3120.6692 3133.9680 3134.7780 3138.9965 3152.1905 3160.5865 Zero-point correction (Hartree): 0.189799 2-ONO2-3-hexoxyl.RSptpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28359945 Electronic state : 2-A Cartesian coordinates (Angs): C -0.258453 -1.157182 -0.466357 C 0.548678 -1.150465 0.839777 O -0.712284 0.174831 -0.754530 C 0.524727 -1.626330 -1.673416 H -1.131604 -1.788967 -0.319999 C 1.911540 -0.396028 0.812484 O -0.156146 -0.562974 1.852636 H 0.791766 -2.194357 1.085746 N -1.884553 0.567299 -0.113488 O -2.029623 1.748317 -0.116843 O -2.607304 -0.282977 0.313108 C 1.879364 1.121649 0.575471 H 2.363046 -0.606101 1.781044 H 2.530544 -0.894776 0.063484 C 2.121255 1.550277 -0.867982 H 0.936620 1.535168 0.932952 H 2.660103 1.561874 1.196933 H 2.230997 2.632318 -0.929512 H 3.038169 1.102184 -1.256652 H 1.296059 1.271588 -1.518959 H 0.963422 -2.601303 -1.460361 H 1.325617 -0.933300 -1.920769 H -0.132684 -1.724515 -2.534332 Rotational constants (GHz): 1.4065900 0.8786100 0.8091300 Vibrational harmonic frequencies (cm-1): 51.4675 68.3488 93.8683 107.2427 128.3433 197.3958 220.3483 250.6998 260.7062 277.1293 291.3803 344.2237 400.3843 436.0279 508.7020 578.8583 679.5293 723.5051 747.9469 797.7242 814.4287 877.4708 892.4627 919.1918 947.7646 981.8110 1023.8886 1059.8972 1093.7135 1111.6710 1128.0946 1146.7799 1193.1274 1239.5240 1253.3310 1317.1094 1349.7404 1364.4192 1367.2611 1374.7073 1391.5746 1412.0703 1417.0558 1435.3316 1475.1277 1488.3887 1494.3541 1501.7589 1513.1176 1519.9566 1766.4862 2991.3155 3060.5898 3070.4323 3074.2091 3079.9389 3114.6938 3121.5247 3129.1627 3129.8645 3151.6626 3162.5134 3172.7280 Zero-point correction (Hartree): 0.189758 2-ONO2-3-hexoxyl.RSptpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28732556 Electronic state : 2-A Cartesian coordinates (Angs): C 0.565688 1.207332 -0.139767 C -0.380543 0.883528 1.030904 O 0.941449 -0.007773 -0.806379 C -0.044951 2.101515 -1.197239 H 1.465235 1.664617 0.265493 C -1.817937 0.454725 0.619468 O 0.094826 -0.144115 1.793191 H -0.496461 1.794972 1.635068 N 1.987287 -0.716916 -0.222957 O 2.063951 -1.831803 -0.630207 O 2.690545 -0.146155 0.557326 C -1.921949 -0.795997 -0.245809 H -2.371098 0.305190 1.547689 H -2.271364 1.310532 0.114692 C -3.380937 -1.175342 -0.467601 H -1.432649 -0.634795 -1.205973 H -1.387238 -1.616809 0.233380 H -3.465983 -2.060630 -1.095663 H -3.877857 -1.386424 0.480022 H -3.926355 -0.365472 -0.955229 H -0.449989 2.996960 -0.725646 H -0.849760 1.592415 -1.724447 H 0.710113 2.402069 -1.919879 Rotational constants (GHz): 1.5304400 0.7560900 0.6806700 Vibrational harmonic frequencies (cm-1): 46.2944 68.4466 86.6497 96.5001 111.3487 196.0422 222.8637 243.9308 264.3263 277.5331 286.1891 331.9351 367.6028 456.8731 514.8070 577.0787 687.1601 737.0785 755.2866 784.3140 814.8361 864.5681 907.7427 922.8626 960.7861 985.0484 1018.5320 1054.1309 1072.6027 1107.3594 1134.0279 1151.0075 1196.1485 1234.5553 1254.3779 1324.2072 1327.2599 1354.7071 1365.9142 1373.5957 1399.3285 1413.9924 1417.1004 1435.5650 1477.4158 1488.6215 1496.0448 1504.1320 1512.0630 1512.6108 1766.1382 2990.6134 3057.2653 3066.2878 3076.2529 3084.6264 3102.5336 3114.6607 3129.4708 3134.9853 3140.5734 3150.1577 3163.0911 Zero-point correction (Hartree): 0.189475 2-ONO2-3-hexoxyl.RSpttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28756263 Electronic state : 2-A Cartesian coordinates (Angs): C 0.764151 1.141413 0.320988 C -0.631130 0.610908 0.707875 O 1.335808 0.265520 -0.662246 C 0.755285 2.523700 -0.296135 H 1.393403 1.124294 1.206961 C -1.617858 0.636509 -0.490038 O -0.538693 -0.686288 1.119496 H -1.045708 1.255737 1.496787 N 2.021713 -0.841612 -0.167168 O 2.228477 -1.659509 -1.005304 O 2.351579 -0.834757 0.981476 C -2.995303 0.061693 -0.175228 H -1.709668 1.686877 -0.767865 H -1.156684 0.104098 -1.323575 C -3.054556 -1.460260 -0.203598 H -3.327185 0.432749 0.797726 H -3.697983 0.458967 -0.910176 H -4.068642 -1.812080 -0.017278 H -2.741461 -1.837673 -1.177741 H -2.400583 -1.896867 0.549975 H 0.176647 3.202167 0.330686 H 0.314296 2.504368 -1.290596 H 1.770669 2.905134 -0.375302 Rotational constants (GHz): 1.5623100 0.7487000 0.6059200 Vibrational harmonic frequencies (cm-1): 39.7289 52.0662 78.8820 83.7139 126.1252 176.0721 218.9696 232.3163 264.4097 277.3537 311.8059 337.6548 357.2735 455.1992 519.1491 577.0812 637.6390 744.1441 760.7482 810.0404 831.5458 883.9845 901.0862 918.7742 941.3981 980.2091 1021.1586 1066.2210 1091.7195 1107.1948 1129.9761 1156.0518 1184.8442 1246.1913 1282.8391 1301.2806 1331.9055 1354.7164 1365.0292 1367.2365 1382.6689 1415.7096 1419.3230 1431.5960 1477.7289 1487.6742 1489.5739 1502.7220 1507.7489 1512.2347 1767.8757 2990.1756 3054.0084 3063.8769 3070.5745 3077.6562 3090.4379 3125.4163 3132.3827 3139.1228 3141.5570 3152.6167 3165.8375 Zero-point correction (Hartree): 0.189366 2-ONO2-3-hexoxyl.RSpttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28852994 Electronic state : 2-A Cartesian coordinates (Angs): C -0.585336 1.050159 -0.407451 C 0.704141 0.220741 -0.531051 O -1.439097 0.432722 0.569011 C -0.363999 2.472210 0.062132 H -1.096331 1.041187 -1.366675 C 1.539074 0.228552 0.779821 O 0.424172 -1.091317 -0.776247 H 1.326414 0.650005 -1.329417 N -2.271602 -0.579368 0.096450 O -2.744419 -1.225861 0.975534 O -2.448675 -0.661497 -1.082633 C 2.734092 -0.718689 0.749450 H 1.884013 1.255567 0.913780 H 0.869355 -0.018064 1.603607 C 3.661272 -0.483210 -0.436485 H 3.286688 -0.584956 1.680779 H 2.379938 -1.749343 0.738098 H 4.557848 -1.095669 -0.356864 H 3.169799 -0.740458 -1.374784 H 3.974364 0.561577 -0.489354 H 0.403034 2.945113 -0.551304 H -0.041892 2.493602 1.101262 H -1.283326 3.046047 -0.028091 Rotational constants (GHz): 1.8587800 0.6555700 0.5789600 Vibrational harmonic frequencies (cm-1): 48.2123 57.4437 79.6319 98.1680 131.0284 184.7281 222.7606 245.7311 267.7590 273.8339 293.0819 340.8192 399.8599 468.6121 521.8437 577.0920 633.4388 743.7911 745.4278 811.4003 853.1801 879.4075 905.1507 919.7928 935.7741 980.0607 1013.0308 1061.3626 1085.7462 1103.0418 1134.8622 1149.5222 1188.3184 1245.5756 1272.7852 1304.3785 1322.4272 1355.6820 1367.0213 1370.7856 1383.9657 1414.5655 1415.4733 1432.2748 1480.8599 1489.1613 1491.9526 1503.0901 1511.4068 1516.0075 1768.0788 2997.5959 3056.7467 3069.0302 3073.1939 3077.3446 3107.4617 3126.3479 3132.9857 3137.9958 3140.7883 3151.7334 3165.6608 Zero-point correction (Hartree): 0.189626 2-ONO2-3-hexoxyl.RSpttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28836893 Electronic state : 2-A Cartesian coordinates (Angs): C 0.733749 1.114984 0.295543 C -0.500958 0.388852 0.858464 O 1.326100 0.295066 -0.723978 C 0.425973 2.445589 -0.357459 H 1.455159 1.242873 1.098360 C -1.615827 0.197445 -0.200706 O -0.174277 -0.870786 1.273155 H -0.919480 0.984962 1.682719 N 2.234637 -0.664372 -0.282062 O 2.478218 -1.476798 -1.115595 O 2.683978 -0.552263 0.819644 C -2.813235 -0.582675 0.325215 H -1.932517 1.196184 -0.507367 H -1.180788 -0.299771 -1.069062 C -3.941218 -0.623794 -0.697134 H -2.503309 -1.595257 0.582379 H -3.164819 -0.121196 1.251183 H -4.794013 -1.187700 -0.322516 H -4.285340 0.382269 -0.941506 H -3.608521 -1.095243 -1.622553 H -0.177439 3.053944 0.316271 H -0.122190 2.305748 -1.286912 H 1.347731 2.979644 -0.575902 Rotational constants (GHz): 1.7564600 0.6210400 0.5582900 Vibrational harmonic frequencies (cm-1): 44.2269 60.9357 78.3236 95.1261 121.9447 137.2104 216.2151 246.7546 262.4525 277.0172 295.4016 324.0446 361.6295 457.6072 517.3529 575.1630 644.0413 743.2383 750.1168 810.3248 842.4363 886.9002 909.2883 921.0021 955.6865 983.8935 1013.0477 1067.8822 1076.2032 1115.0950 1144.7739 1161.1076 1187.1823 1251.0492 1280.0608 1306.1738 1331.1962 1343.0372 1360.3928 1371.4560 1392.9812 1416.1105 1416.4013 1435.3833 1481.3011 1489.8843 1495.3732 1504.6282 1511.2466 1512.9737 1768.2653 2992.3075 3057.7336 3060.1589 3069.8822 3077.3106 3101.4205 3120.4306 3133.1145 3138.8744 3139.1603 3152.1608 3165.6073 Zero-point correction (Hartree): 0.189452 2-ONO2-3-hexoxyl.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28614668 Electronic state : 2-A Cartesian coordinates (Angs): C -0.706463 1.173075 -0.409511 C 0.730408 1.134219 0.132902 O -1.207107 -0.099414 -0.899730 C -1.683005 1.867651 0.517163 H -0.653480 1.718622 -1.352512 C 1.727544 0.362701 -0.772714 O 1.192575 2.422742 0.199055 H 0.775353 0.704326 1.140612 N -1.405887 -1.094892 0.025261 O -1.924619 -2.064840 -0.430793 O -1.030935 -0.905346 1.151148 C 1.790243 -1.149345 -0.554918 H 1.478973 0.590654 -1.810497 H 2.713111 0.785979 -0.574192 C 2.243748 -1.552529 0.842228 H 0.838564 -1.621506 -0.798000 H 2.501572 -1.537491 -1.286582 H 2.391291 -2.629776 0.902132 H 3.188033 -1.068892 1.096909 H 1.508651 -1.284831 1.600222 H -1.350776 2.896532 0.647120 H -1.725506 1.390677 1.492750 H -2.678732 1.880187 0.076870 Rotational constants (GHz): 1.2306800 1.0722400 0.6979100 Vibrational harmonic frequencies (cm-1): 53.9713 66.7229 94.5393 102.9411 136.4004 165.8899 198.6414 213.0236 236.0283 269.7821 294.8909 347.0642 394.7512 416.8318 439.4733 505.2396 652.9217 734.5788 766.7270 801.5519 823.8535 845.4235 901.9578 929.3731 957.1561 1002.9478 1034.4701 1063.5887 1067.1714 1096.8367 1100.4499 1161.0532 1190.0913 1194.4385 1259.7197 1292.5413 1322.7328 1357.9706 1363.7529 1368.9986 1404.1076 1412.4621 1414.5042 1421.1997 1483.0898 1494.9023 1496.0411 1507.8017 1508.9807 1516.2589 1748.1092 3021.7407 3064.6592 3066.8441 3075.2454 3081.9006 3102.2275 3110.2641 3122.6220 3138.5929 3142.8659 3153.6899 3173.2013 Zero-point correction (Hartree): 0.188832 2-ONO2-3-hexoxyl.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28639604 Electronic state : 2-A Cartesian coordinates (Angs): C 1.054275 -0.796732 -0.562305 C -0.098467 -1.347183 0.291016 O 0.940904 0.606796 -0.916108 C 2.423093 -1.149975 -0.016994 H 0.932212 -1.241544 -1.550585 C -1.514090 -0.950358 -0.200919 O -0.052686 -2.716824 0.224490 H -0.012117 -1.042609 1.340789 N 1.011869 1.522490 0.106380 O 1.003247 2.651074 -0.273564 O 1.051351 1.111327 1.234033 C -1.973433 0.448805 0.203757 H -1.548121 -1.065794 -1.286567 H -2.201278 -1.684492 0.222184 C -3.454417 0.638109 -0.103984 H -1.792779 0.598213 1.269804 H -1.404761 1.209720 -0.329949 H -3.784746 1.640915 0.162097 H -3.652199 0.490868 -1.166388 H -4.061930 -0.077199 0.451127 H 2.509148 -2.235420 0.004770 H 2.567006 -0.769584 0.990960 H 3.202193 -0.755480 -0.667139 Rotational constants (GHz): 1.1950800 1.0023700 0.6209400 Vibrational harmonic frequencies (cm-1): 58.7201 68.0650 78.8108 110.4426 142.3647 175.2227 203.7297 208.2744 248.6044 250.7752 305.3725 310.1853 363.3504 430.3448 438.4667 523.3084 656.7254 738.9173 767.4905 806.4779 823.9733 873.1762 905.0108 936.0455 969.5672 1013.4909 1045.7144 1065.2411 1075.8550 1089.7640 1101.2413 1159.9031 1191.9040 1223.9517 1272.3889 1309.1193 1318.1788 1338.5871 1363.4940 1382.4613 1407.4440 1412.4142 1415.3243 1415.4874 1483.7537 1495.5949 1498.7757 1503.9367 1509.2006 1512.4460 1750.4218 3022.2141 3060.9188 3062.3316 3075.2455 3082.2124 3102.1664 3104.4021 3118.7744 3137.1569 3141.8413 3153.6786 3173.8174 Zero-point correction (Hartree): 0.189052 2-ONO2-3-hexoxyl.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28560815 Electronic state : 2-A Cartesian coordinates (Angs): C 0.208706 0.831683 0.700654 C -0.687006 0.999076 -0.541489 O 0.897985 -0.442766 0.765031 C 1.135428 2.005629 0.936510 H -0.457870 0.722865 1.555844 C -1.372078 -0.262609 -1.084940 O -1.591840 1.996474 -0.297693 H -0.073012 1.415188 -1.359965 N 1.793037 -0.727135 -0.237653 O 2.371277 -1.754378 -0.073685 O 1.886642 0.049009 -1.151032 C -2.446393 -0.860231 -0.171269 H -1.833437 0.040305 -2.024864 H -0.618696 -1.013966 -1.329876 C -1.931482 -1.759132 0.949064 H -3.054818 -0.050118 0.238319 H -3.115920 -1.450017 -0.798803 H -2.762848 -2.254090 1.449692 H -1.269738 -2.530541 0.553022 H -1.372907 -1.214146 1.707299 H 0.527600 2.903301 1.036195 H 1.825802 2.142828 0.107583 H 1.699032 1.865124 1.856971 Rotational constants (GHz): 1.3664600 0.9211700 0.7011300 Vibrational harmonic frequencies (cm-1): 51.0949 69.2213 75.6721 120.6458 142.4568 201.2021 205.6082 221.8224 257.8241 274.1146 314.5013 372.2216 394.3377 448.2518 450.9568 581.3362 656.0200 753.8565 780.3331 793.9303 821.5611 875.0634 885.7054 929.2747 970.3741 1011.6085 1049.1709 1054.3538 1068.3337 1100.4410 1125.2021 1157.2891 1177.7212 1197.2184 1250.3330 1285.5105 1322.1298 1354.0722 1370.2061 1379.2858 1384.3429 1411.6108 1414.4361 1424.6997 1478.8246 1491.0836 1497.0611 1503.4715 1508.1257 1511.3372 1749.1318 2944.5406 3057.9751 3069.0124 3072.1096 3082.4372 3096.5953 3111.5169 3118.1962 3132.8131 3151.6061 3158.1480 3168.0366 Zero-point correction (Hartree): 0.189287 2-ONO2-3-hexoxyl.RStmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28963539 Electronic state : 2-A Cartesian coordinates (Angs): C -0.188524 0.805856 -0.584663 C 0.666822 0.638924 0.684079 O -1.057452 -0.324898 -0.863170 C -0.918127 2.129963 -0.656565 H 0.492283 0.719963 -1.432615 C 1.152823 -0.796043 0.946689 O 1.698685 1.536238 0.651330 H 0.082718 0.948413 1.567284 N -2.044818 -0.602378 0.051637 O -2.780154 -1.470024 -0.298479 O -2.056559 0.021840 1.079111 C 1.909933 -1.415105 -0.226087 H 1.797863 -0.750381 1.825379 H 0.291051 -1.411573 1.208143 C 3.147250 -0.625749 -0.633430 H 2.203258 -2.425449 0.063947 H 1.238417 -1.530973 -1.078980 H 3.691987 -1.135770 -1.427014 H 2.888356 0.371009 -0.997649 H 3.821111 -0.493045 0.213378 H -0.178819 2.927660 -0.609505 H -1.611610 2.249987 0.172404 H -1.460096 2.214475 -1.596703 Rotational constants (GHz): 1.6823500 0.7817400 0.6526400 Vibrational harmonic frequencies (cm-1): 55.1820 71.1062 84.6709 134.0850 151.9664 197.6114 207.5720 225.9919 250.8521 289.2681 326.4697 375.2793 391.4527 452.2935 456.6215 590.7102 655.9637 758.3488 786.0242 804.9140 821.9022 851.7516 901.9254 926.4858 962.4205 1005.7348 1044.7427 1053.3104 1060.8649 1099.9617 1114.0205 1151.8039 1171.4512 1198.8794 1245.0222 1291.8140 1297.4580 1360.8030 1366.2697 1372.7699 1384.5780 1410.4110 1413.8986 1422.9777 1480.3214 1491.7052 1495.3930 1504.2207 1508.0725 1508.3336 1749.7620 2953.4823 3052.6264 3067.1516 3073.9083 3081.8428 3095.0746 3102.4719 3117.8744 3122.5382 3136.1111 3157.4311 3167.3173 Zero-point correction (Hartree): 0.189232 2-ONO2-3-hexoxyl.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28895786 Electronic state : 2-A Cartesian coordinates (Angs): C -0.591385 0.885183 -0.632945 C 0.386005 1.083503 0.540936 O -0.965751 -0.499633 -0.856602 C -1.785181 1.814521 -0.595219 H -0.021066 1.065062 -1.544552 C 1.399248 -0.048493 0.739165 O 1.006342 2.295671 0.396219 H -0.185741 1.198191 1.477917 N -1.662009 -1.131741 0.146077 O -2.020509 -2.227543 -0.148452 O -1.818176 -0.544362 1.183332 C 2.279123 -0.282184 -0.484798 H 2.020209 0.227284 1.592925 H 0.873592 -0.966782 1.008350 C 3.353981 -1.325595 -0.211584 H 1.662494 -0.608177 -1.324888 H 2.742835 0.664059 -0.774713 H 3.976332 -1.494618 -1.089018 H 4.002655 -1.008844 0.605800 H 2.904804 -2.278980 0.069649 H -1.416442 2.838925 -0.592785 H -2.386047 1.659105 0.297652 H -2.405556 1.672282 -1.478185 Rotational constants (GHz): 1.3548700 0.8428100 0.6135800 Vibrational harmonic frequencies (cm-1): 48.9016 69.8007 97.3166 109.8195 139.4863 179.9573 202.5482 220.9241 248.5648 262.7298 306.2942 337.9460 392.8112 447.9031 453.3716 606.8580 655.7726 741.1189 764.2012 815.8214 822.3796 866.6295 905.1717 932.2037 973.1560 1009.0205 1037.9854 1056.4663 1065.7840 1100.6743 1110.2226 1164.5678 1172.3555 1205.5779 1247.9460 1290.0534 1323.6717 1338.3526 1362.2515 1371.9296 1401.5761 1412.8882 1414.3939 1415.8803 1483.6673 1495.3702 1497.1289 1504.4510 1507.7830 1510.0268 1750.1879 2954.5892 3052.6925 3060.4147 3072.3986 3083.0762 3087.6109 3107.0339 3116.1518 3129.5754 3138.3221 3157.6548 3169.1969 Zero-point correction (Hartree): 0.189044 2-ONO2-3-hexoxyl.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28679748 Electronic state : 2-A Cartesian coordinates (Angs): C -0.626223 1.010449 -0.507950 C 0.624449 0.578230 0.275226 O -1.497317 -0.076181 -0.922022 C -1.388690 2.136693 0.157122 H -0.267445 1.335767 -1.484862 C 1.227396 -0.749378 -0.251606 O 1.566392 1.562599 0.174706 H 0.405182 0.426275 1.339888 N -2.108227 -0.803204 0.070796 O -2.915565 -1.576108 -0.338219 O -1.764691 -0.607661 1.206461 C 2.560879 -1.118106 0.391739 H 0.479730 -1.516302 -0.050617 H 1.331667 -0.671601 -1.336471 C 3.763919 -0.470057 -0.282919 H 2.535675 -0.850245 1.450299 H 2.670400 -2.202905 0.351212 H 4.691514 -0.767210 0.204931 H 3.825122 -0.773902 -1.328843 H 3.696107 0.616207 -0.249076 H -0.713038 2.984156 0.267882 H -1.747390 1.849322 1.142767 H -2.230879 2.444690 -0.459761 Rotational constants (GHz): 1.8241800 0.6682300 0.5517400 Vibrational harmonic frequencies (cm-1): 45.5634 57.2006 73.6321 123.8700 130.6783 156.5647 203.1469 224.7604 237.0869 267.9029 294.6833 339.5113 391.4755 399.8021 480.6604 500.1582 655.9484 754.3710 767.8889 820.7919 822.9840 857.4476 895.0348 929.5600 957.4260 1007.6378 1023.0867 1070.3105 1085.8636 1096.8771 1099.6793 1147.1050 1178.5805 1211.7787 1274.7809 1283.1500 1312.7548 1361.0357 1364.6253 1384.0974 1402.1240 1411.2078 1414.3011 1418.2971 1474.2378 1489.3791 1494.4171 1503.3650 1506.9300 1510.5915 1748.9499 3007.2159 3061.3306 3063.7888 3066.6713 3079.3330 3097.7984 3106.6639 3123.2347 3130.6398 3145.0177 3151.9490 3167.9733 Zero-point correction (Hartree): 0.188780 2-ONO2-3-hexoxyl.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28850629 Electronic state : 2-A Cartesian coordinates (Angs): C -0.753591 1.143427 -0.398136 C 0.682072 0.744363 -0.014239 O -1.584102 0.034328 -0.833652 C -1.442114 2.009995 0.634025 H -0.676010 1.687367 -1.340399 C 1.267151 -0.386171 -0.876887 O 1.474393 1.856467 -0.037689 H 0.710446 0.414806 1.038220 N -1.848282 -0.950167 0.087557 O -2.627243 -1.761985 -0.299982 O -1.275022 -0.905243 1.143937 C 2.725799 -0.693026 -0.557747 H 0.660606 -1.279424 -0.717664 H 1.154722 -0.104193 -1.926043 C 2.949669 -1.093060 0.896430 H 3.047953 -1.502988 -1.213625 H 3.340694 0.173656 -0.799412 H 3.964094 -1.458145 1.048520 H 2.804942 -0.246963 1.568032 H 2.259254 -1.884377 1.195313 H -0.835405 2.900658 0.789254 H -1.547463 1.491702 1.584287 H -2.423988 2.317369 0.279028 Rotational constants (GHz): 1.5294100 0.7747000 0.6149000 Vibrational harmonic frequencies (cm-1): 38.4917 60.2515 71.9857 120.6469 139.3070 173.6022 203.5239 226.3700 250.7551 272.2662 285.6360 352.0307 391.6007 408.8247 478.2189 523.4316 655.0605 743.9155 768.5592 821.7489 827.6088 857.0219 893.3981 925.6161 960.3788 993.9213 1011.2830 1051.9724 1080.6437 1100.4827 1106.3997 1162.6016 1176.2386 1193.3341 1260.1413 1278.5954 1308.9217 1357.3515 1366.8076 1372.7835 1386.3929 1411.8909 1414.5543 1417.2638 1477.1817 1492.8737 1496.6744 1502.5368 1508.2016 1517.4886 1749.2191 2952.2838 3058.1229 3063.6502 3075.6597 3082.4714 3102.2712 3104.3192 3115.4715 3131.9242 3139.6251 3157.4732 3167.9993 Zero-point correction (Hartree): 0.188626 2-ONO2-3-hexoxyl.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28849284 Electronic state : 2-A Cartesian coordinates (Angs): C -0.932465 0.999231 -0.541670 C 0.442600 0.969987 0.151005 O -1.447626 -0.308806 -0.902990 C -1.959421 1.845659 0.179252 H -0.761026 1.403335 -1.540173 C 1.389672 -0.123914 -0.356633 O 1.004187 2.213859 0.054953 H 0.311522 0.826722 1.238213 N -1.717491 -1.181202 0.124113 O -2.246274 -2.184439 -0.236107 O -1.388134 -0.864340 1.236470 C 2.721283 -0.136495 0.379858 H 0.898780 -1.092060 -0.245075 H 1.548143 0.028749 -1.427967 C 3.650189 -1.220807 -0.150543 H 3.193284 0.841417 0.288086 H 2.536311 -0.295989 1.445138 H 4.598743 -1.225517 0.384227 H 3.199887 -2.208502 -0.044342 H 3.863373 -1.065242 -1.208860 H -1.564473 2.856005 0.270574 H -2.164634 1.461448 1.175713 H -2.885851 1.885888 -0.390535 Rotational constants (GHz): 1.4377500 0.7479500 0.5544300 Vibrational harmonic frequencies (cm-1): 44.6305 51.5011 65.0089 107.2643 133.1574 151.8112 208.5865 226.5588 243.7974 271.7275 297.8542 326.7132 389.5408 419.7882 479.3929 532.9725 655.6380 738.3453 769.0070 822.0058 844.4484 872.3738 903.5835 933.8102 975.1552 1009.4637 1022.2381 1064.1829 1082.0616 1102.0045 1109.2822 1165.4261 1193.3728 1203.3225 1249.8575 1280.2981 1314.4273 1334.4436 1358.4324 1373.2472 1397.0781 1412.0385 1414.3012 1414.9222 1477.5639 1497.0683 1497.2347 1504.3856 1507.6857 1512.4589 1750.0224 2949.0093 3051.4180 3059.3336 3064.1049 3083.5191 3099.8955 3102.2062 3114.7596 3131.9931 3138.5726 3158.8025 3168.9818 Zero-point correction (Hartree): 0.188710 2-ONO2-3-hexoxyl.RStpmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28895155 Electronic state : 2-A Cartesian coordinates (Angs): C -0.107436 -1.018887 0.138146 C 1.351967 -0.773992 -0.283537 O -0.831939 0.047447 -0.523082 C -0.641275 -2.359649 -0.312737 H -0.212522 -0.891186 1.214837 C 2.086369 0.255872 0.617751 O 2.105381 -1.907104 -0.201669 H 1.374882 -0.395638 -1.316658 N -2.030228 0.414866 0.050827 O -2.582254 1.286887 -0.544263 O -2.373430 -0.150204 1.051185 C 1.423157 1.629452 0.694236 H 2.157022 -0.184555 1.613683 H 3.100179 0.353632 0.229476 C 1.387760 2.370799 -0.635367 H 0.416301 1.543347 1.107396 H 1.994137 2.212265 1.419469 H 1.009657 3.383421 -0.502933 H 2.389013 2.440289 -1.063647 H 0.740960 1.872929 -1.356027 H -0.083758 -3.155837 0.174606 H -0.526180 -2.465134 -1.391647 H -1.693398 -2.455364 -0.052659 Rotational constants (GHz): 1.3214200 0.9095200 0.6169200 Vibrational harmonic frequencies (cm-1): 38.1068 49.8382 80.1873 105.8152 146.2586 185.0950 200.3166 212.0774 230.3995 283.0850 316.2523 356.4502 376.4166 430.2101 463.2290 522.5956 642.4945 735.0575 766.6068 819.2293 823.6510 856.9999 916.0175 926.9839 959.7295 993.2350 1027.2168 1059.2717 1078.3675 1102.7485 1112.6141 1161.2172 1184.6556 1192.8461 1267.3504 1300.4784 1311.7220 1351.3274 1361.4152 1374.5271 1396.8625 1412.9628 1419.0094 1423.7290 1487.8673 1492.6477 1495.7739 1499.6415 1503.8797 1513.2445 1753.5587 2984.8483 3063.1305 3066.2037 3072.9937 3076.1474 3095.8105 3114.5083 3124.8128 3134.1061 3148.0128 3154.3153 3169.6581 Zero-point correction (Hartree): 0.188919 2-ONO2-3-hexoxyl.RStpmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28885464 Electronic state : 2-A Cartesian coordinates (Angs): C 0.493601 0.917616 0.218056 C -0.864860 1.262594 -0.414173 O 0.985806 -0.159405 -0.616243 C 1.469866 2.071982 0.195708 H 0.351015 0.537874 1.228774 C -2.020689 0.348303 0.070075 O -1.269207 2.526771 -0.098514 H -0.792426 1.155474 -1.506771 N 1.893318 -1.014053 -0.028446 O 2.282141 -1.861790 -0.769276 O 2.179037 -0.829421 1.121798 C -1.750708 -1.144944 -0.087842 H -2.211332 0.581620 1.120120 H -2.911562 0.630275 -0.490930 C -2.985923 -1.956089 0.284314 H -1.451603 -1.361766 -1.114398 H -0.917163 -1.444432 0.550223 H -2.794923 -3.024150 0.193222 H -3.288707 -1.754931 1.312574 H -3.825457 -1.706776 -0.365138 H 1.084488 2.885969 0.805238 H 1.600299 2.432409 -0.824843 H 2.434205 1.760795 0.592123 Rotational constants (GHz): 1.2283900 0.8469100 0.5571100 Vibrational harmonic frequencies (cm-1): 45.6578 49.2126 82.9400 111.5710 130.4737 170.0094 203.1626 221.9683 248.4816 252.5338 298.6496 331.6227 411.8019 421.6406 448.6231 545.2344 648.6083 741.0832 758.7279 819.3086 842.0315 877.7008 918.1273 933.8438 971.8187 1006.0743 1031.6539 1064.2118 1096.0669 1104.0347 1116.5496 1160.3699 1188.5962 1218.9957 1282.1042 1304.8642 1314.9133 1336.7663 1361.3589 1385.8318 1398.5306 1412.9876 1414.1878 1424.3944 1488.4378 1495.4850 1497.9383 1499.1115 1503.8852 1512.3227 1753.2292 2986.9124 3060.9964 3062.7150 3070.8317 3075.4487 3098.5912 3117.8855 3121.9441 3134.3947 3141.4709 3153.8739 3167.2538 Zero-point correction (Hartree): 0.189202 2-ONO2-3-hexoxyl.RStppm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28834187 Electronic state : 2-A Cartesian coordinates (Angs): C 0.002031 0.940748 -0.194263 C 1.385290 0.843311 0.463490 O -0.865402 0.183360 0.678720 C -0.477370 2.368608 -0.324623 H 0.041647 0.450758 -1.164803 C 1.851387 -0.565025 0.865195 O 2.317595 1.463656 -0.324388 H 1.372004 1.449973 1.388894 N -2.031225 -0.284410 0.108698 O -2.718682 -0.881371 0.875823 O -2.217157 -0.059060 -1.054398 C 1.963354 -1.563361 -0.291818 H 2.831062 -0.425930 1.321960 H 1.181845 -0.952943 1.633168 C 0.665783 -2.281432 -0.658466 H 2.382333 -1.061187 -1.167551 H 2.695399 -2.317785 -0.001295 H 0.866080 -3.103187 -1.344800 H 0.191456 -2.697823 0.231538 H -0.057502 -1.631179 -1.148285 H 0.252858 2.936580 -0.898210 H -0.577043 2.820343 0.662725 H -1.435253 2.413480 -0.837367 Rotational constants (GHz): 1.4255500 0.8829200 0.6471300 Vibrational harmonic frequencies (cm-1): 46.4989 76.4213 92.8994 98.5104 129.1335 191.4769 195.6954 224.1444 245.1034 264.7453 314.3236 374.4176 404.9461 429.3069 456.5147 530.6611 649.8044 738.3441 771.5294 812.9629 819.4251 866.2535 899.5084 922.1797 974.1749 992.5814 1009.6356 1048.3543 1068.0853 1101.7122 1121.3212 1155.0817 1166.3733 1191.7315 1251.6218 1287.6344 1319.6493 1356.5116 1363.7462 1380.3287 1386.0146 1410.1303 1418.6400 1424.5495 1476.7514 1493.2327 1494.1746 1503.3143 1506.4718 1516.0919 1755.3897 2919.6854 3056.7861 3066.2566 3073.3892 3079.5044 3097.9630 3127.7540 3131.2840 3132.8448 3145.8293 3154.5315 3167.0303 Zero-point correction (Hartree): 0.188817 2-ONO2-3-hexoxyl.RStppp ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45272431 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34905757 T1 diagnostic: 0.019981 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29520812 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33114138 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30112189 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33537580 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.11373686 E(UHF/Aug-CC-pVTZ) (Hartree): -588.10677112 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29153386 Electronic state : 2-A Cartesian coordinates (Angs): C 0.211777 0.786296 0.148935 C -1.067671 0.811892 -0.698465 O 1.142947 0.010328 -0.640160 C 0.759683 2.168621 0.419902 H 0.011234 0.252441 1.076181 C -1.567475 -0.576789 -1.143891 O -2.047678 1.522113 -0.062206 H -0.867995 1.385633 -1.622497 N 2.197922 -0.546622 0.055167 O 2.975204 -1.110005 -0.649138 O 2.213758 -0.419295 1.247133 C -1.724590 -1.567361 0.006180 H -2.528410 -0.418401 -1.635371 H -0.871574 -0.968118 -1.884460 C -2.683678 -1.089653 1.088466 H -2.085135 -2.508588 -0.411978 H -0.746875 -1.790052 0.440780 H -2.811264 -1.845601 1.862181 H -2.323398 -0.178626 1.571592 H -3.663098 -0.864298 0.665404 H 0.000106 2.758182 0.929827 H 1.013764 2.660482 -0.519446 H 1.645064 2.120145 1.049817 Rotational constants (GHz): 1.6108100 0.7348600 0.6236500 Vibrational harmonic frequencies (cm-1): 44.6763 63.2651 86.7889 103.7880 153.0939 182.8297 219.3615 222.3790 247.4769 293.8366 315.2857 373.5698 404.7438 452.4090 455.9583 572.8590 654.3722 740.7698 775.6778 818.5094 820.2574 852.1522 908.8094 922.0875 967.6231 992.8831 1023.9157 1055.8672 1061.2611 1094.1974 1118.1138 1139.7849 1169.3823 1199.4772 1251.5156 1294.0491 1298.7101 1356.8677 1366.1065 1373.3128 1386.2782 1412.3669 1417.2455 1423.0207 1476.6249 1492.9462 1494.4377 1503.5345 1505.1887 1509.1027 1756.6313 2926.7815 3053.0821 3060.4452 3073.2773 3078.6506 3093.6900 3119.0300 3126.4853 3133.2784 3136.7876 3152.8163 3165.1904 Zero-point correction (Hartree): 0.188962 2-ONO2-3-hexoxyl.RStppt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45227160 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34915901 T1 diagnostic: 0.019646 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29486665 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33157311 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30071602 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33575914 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.11680964 E(UHF/Aug-CC-pVTZ) (Hartree): -588.10992587 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29035908 Electronic state : 2-A Cartesian coordinates (Angs): C 0.501225 0.886498 0.172990 C -0.835252 1.227481 -0.500287 O 1.043395 -0.188215 -0.628277 C 1.449122 2.063352 0.207685 H 0.302875 0.510008 1.174504 C -1.762768 0.025360 -0.741461 O -1.482380 2.202478 0.210051 H -0.632395 1.685120 -1.485782 N 1.999096 -0.971139 -0.011319 O 2.467409 -1.792300 -0.735264 O 2.239191 -0.757621 1.143636 C -2.084464 -0.751701 0.530673 H -2.681957 0.418638 -1.177988 H -1.300623 -0.633583 -1.476703 C -3.115196 -1.842200 0.271688 H -1.173360 -1.204795 0.928775 H -2.453706 -0.060975 1.292778 H -3.332150 -2.406888 1.177047 H -4.050070 -1.413475 -0.090583 H -2.755453 -2.542787 -0.482978 H 0.969849 2.889010 0.730686 H 1.687033 2.381603 -0.807704 H 2.369367 1.808626 0.728283 Rotational constants (GHz): 1.3447600 0.7687900 0.5588600 Vibrational harmonic frequencies (cm-1): 35.2884 59.7415 86.2958 89.0000 112.5935 146.0124 185.0896 215.4597 224.2302 250.4747 261.8935 313.7624 380.9525 433.8744 452.9046 507.0601 647.4749 732.7815 749.3376 819.0929 828.1417 843.2609 912.2750 922.7246 963.8650 977.1643 1003.9821 1055.8813 1069.0209 1085.7517 1116.5075 1159.6559 1167.7735 1204.2274 1261.6900 1297.0704 1321.6590 1336.5943 1364.0163 1378.4015 1398.8152 1411.4874 1415.1236 1419.0249 1478.1944 1493.1350 1495.4074 1503.8722 1504.1309 1510.7081 1756.3075 2933.5916 3049.1178 3060.8320 3072.6258 3078.7969 3083.1527 3124.2767 3129.9582 3132.2814 3139.3369 3152.8025 3164.7359 Zero-point correction (Hartree): 0.187905 2-ONO2-3-hexoxyl.RStptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28955832 Electronic state : 2-A Cartesian coordinates (Angs): C 0.564704 0.749630 0.141290 C -0.913529 0.512838 -0.192185 O 1.239387 -0.381586 -0.455541 C 1.079068 2.046322 -0.442942 H 0.698456 0.711788 1.221725 C -1.485017 -0.722260 0.560263 O -1.662234 1.577959 0.216805 H -1.032368 0.336808 -1.271875 N 2.504001 -0.649994 0.029049 O 3.038390 -1.550936 -0.536951 O 2.910637 0.019069 0.936774 C -2.728513 -1.324474 -0.078930 H -0.679916 -1.457393 0.582217 H -1.685121 -0.418400 1.590193 C -3.926663 -0.384636 -0.128864 H -2.479371 -1.664897 -1.086444 H -2.990627 -2.218395 0.490415 H -4.807874 -0.902211 -0.505503 H -4.157298 0.000221 0.865487 H -3.732566 0.471955 -0.772074 H 0.502608 2.873782 -0.032171 H 0.958308 2.039103 -1.526535 H 2.128009 2.197013 -0.199274 Rotational constants (GHz): 2.0599400 0.5683900 0.4803400 Vibrational harmonic frequencies (cm-1): 25.4844 61.3441 66.7713 91.8994 110.0055 186.2330 208.1696 230.2811 236.1805 285.1681 311.4430 368.3591 388.5462 421.9464 476.4204 512.0737 655.4190 746.0150 771.3827 819.9525 842.6011 876.4872 901.6311 925.8645 958.0591 993.9535 1009.8690 1078.5090 1095.1576 1106.8345 1138.7442 1145.2913 1172.0885 1232.3024 1278.9781 1291.1277 1311.4842 1351.3095 1365.8994 1380.9094 1401.5282 1412.8803 1418.9227 1423.6194 1474.5602 1490.9041 1492.9613 1502.0441 1504.0337 1507.5176 1757.1292 2988.4234 3057.9070 3064.7714 3064.8816 3073.1342 3093.0050 3116.8814 3119.8435 3132.9785 3146.3154 3150.0000 3166.3116 Zero-point correction (Hartree): 0.189067 2-ONO2-3-hexoxyl.RStptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29045726 Electronic state : 2-A Cartesian coordinates (Angs): C -0.571534 0.787339 -0.121507 C 0.935950 0.602579 0.085625 O -1.146814 -0.436528 0.392108 C -1.105653 1.986390 0.629777 H -0.781551 0.854736 -1.188073 C 1.504348 -0.574547 -0.750336 O 1.618741 1.718934 -0.293098 H 1.141208 0.382568 1.144206 N -2.431969 -0.717102 -0.025319 O -2.882197 -1.697692 0.478419 O -2.935776 0.020169 -0.825097 C 3.008182 -0.771045 -0.599165 H 0.964979 -1.463612 -0.420992 H 1.245315 -0.393084 -1.794759 C 3.456252 -0.947653 0.846686 H 3.284285 -1.653933 -1.177902 H 3.532610 0.074271 -1.044261 H 4.507315 -1.227320 0.895578 H 3.338060 -0.023461 1.412340 H 2.878130 -1.728401 1.344573 H -0.592315 2.880637 0.279806 H -0.917998 1.870020 1.697521 H -2.173155 2.109849 0.464054 Rotational constants (GHz): 1.8722000 0.5893500 0.5011000 Vibrational harmonic frequencies (cm-1): 34.4176 62.5313 70.7305 95.9340 116.5532 167.6198 205.7261 226.6665 244.6969 280.3388 305.7986 333.5180 376.7274 421.3756 468.4168 515.1089 653.0983 743.7382 758.6669 819.9484 844.2732 872.2576 904.0572 926.1427 958.9738 995.7179 1009.2894 1073.3327 1076.4350 1092.4605 1112.9804 1152.9471 1179.5413 1204.5173 1273.0301 1290.0250 1309.8582 1348.1381 1368.9023 1381.3987 1407.7564 1412.6174 1416.4334 1419.9177 1480.9537 1492.8635 1493.1970 1503.8715 1504.4621 1517.2032 1756.4879 2986.1583 3058.2664 3069.1062 3073.2047 3075.5395 3105.4623 3117.2269 3123.3882 3132.7493 3139.8151 3150.2338 3166.3176 Zero-point correction (Hartree): 0.188813 2-ONO2-3-hexoxyl.RStptt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29068540 Electronic state : 2-A Cartesian coordinates (Angs): C 0.693344 0.803720 0.167287 C -0.771772 0.898839 -0.273653 O 1.177929 -0.387928 -0.494479 C 1.496584 2.013355 -0.255417 H 0.734861 0.649153 1.244804 C -1.633629 -0.266485 0.270327 O -1.343957 2.048327 0.188670 H -0.835068 0.869413 -1.372442 N 2.325770 -0.943201 0.033783 O 2.716110 -1.883279 -0.584178 O 2.785313 -0.446665 1.023366 C -3.032028 -0.313073 -0.326173 H -1.090555 -1.186263 0.046986 H -1.683436 -0.167928 1.357358 C -3.838692 -1.477822 0.233634 H -3.543677 0.628205 -0.126071 H -2.954411 -0.405044 -1.411865 H -4.836417 -1.511927 -0.201077 H -3.348361 -2.429372 0.024394 H -3.947550 -1.390388 1.315264 H 1.060285 2.903624 0.194369 H 1.466946 2.118544 -1.340296 H 2.530992 1.929536 0.069037 Rotational constants (GHz): 1.6460100 0.5892800 0.4680400 Vibrational harmonic frequencies (cm-1): 39.8465 57.1864 61.7157 91.6522 94.7054 158.3048 192.2402 226.8879 246.4861 258.5565 298.5975 315.9386 384.4041 393.9657 469.3989 521.3917 656.1886 735.6524 750.4682 819.6525 839.4251 890.2542 908.9354 931.2891 967.6172 1002.7214 1008.5394 1069.6045 1081.8417 1097.3604 1114.6030 1156.9893 1178.5604 1219.5347 1272.2935 1285.5643 1322.0083 1331.2503 1355.6234 1389.1847 1406.8420 1413.3004 1415.6343 1419.3584 1481.7642 1493.8680 1497.6196 1503.9681 1504.7992 1513.2561 1756.3560 2979.4361 3057.7765 3060.6029 3068.6911 3073.2431 3100.5379 3115.3029 3117.4563 3133.1583 3139.1609 3150.6819 3165.8610 Zero-point correction (Hartree): 0.188553 2-ONO2-3-hexoxyl.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28636317 Electronic state : 2-A Cartesian coordinates (Angs): C 0.244160 0.950997 0.318403 C -0.897342 0.790112 -0.704689 O 1.463198 0.561253 -0.363394 C 0.434913 2.383432 0.761896 H 0.095240 0.290022 1.165647 C -1.188233 -0.663719 -1.134533 O -2.027659 1.451907 -0.324076 H -0.569282 1.345920 -1.605128 N 2.054454 -0.631365 0.006763 O 3.033769 -0.872856 -0.625212 O 1.549824 -1.275140 0.883840 C -2.273786 -1.344733 -0.301056 H -1.494447 -0.662071 -2.180063 H -0.257959 -1.231979 -1.078699 C -2.026875 -1.325309 1.202784 H -3.229636 -0.865874 -0.515040 H -2.356257 -2.377109 -0.643828 H -2.788702 -1.903073 1.724143 H -1.052810 -1.748728 1.451877 H -2.071204 -0.307294 1.595828 H -0.469558 2.732512 1.253941 H 0.632485 3.025556 -0.096617 H 1.270866 2.455677 1.454503 Rotational constants (GHz): 1.4518400 0.8242900 0.6510900 Vibrational harmonic frequencies (cm-1): 43.9267 49.8195 69.1704 87.9522 130.4756 206.4582 210.0428 231.4141 268.5284 316.2918 326.6242 333.4736 392.4025 408.8140 477.9909 575.9993 645.1100 738.2101 776.4281 799.4127 813.5866 879.2145 893.6587 916.9523 975.2310 998.5725 1029.1191 1043.1166 1059.7686 1093.7866 1119.8841 1145.0993 1169.0992 1202.0998 1245.4127 1301.8727 1309.1875 1345.6819 1349.7666 1370.9313 1386.1297 1409.1038 1415.1435 1417.2320 1479.1181 1492.6146 1495.1382 1497.5955 1508.5043 1517.7101 1753.3558 2906.7869 3053.3084 3072.6043 3075.2001 3080.7437 3103.3551 3121.5173 3128.5693 3136.5367 3147.3315 3169.8755 3176.1393 Zero-point correction (Hartree): 0.188847 2-ONO2-3-hexoxyl.RStttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28863184 Electronic state : 2-A Cartesian coordinates (Angs): C 0.695514 1.052658 0.203374 C -0.705356 0.727205 -0.334379 O 1.672415 0.260191 -0.508111 C 1.066129 2.495583 -0.062967 H 0.740990 0.819151 1.263654 C -1.108726 -0.751157 -0.080560 O -1.628143 1.508851 0.295246 H -0.728820 0.886333 -1.423384 N 2.115725 -0.898337 0.107268 O 2.856786 -1.527004 -0.580357 O 1.735479 -1.137008 1.217932 C -2.492988 -1.116820 -0.604996 H -0.347942 -1.346200 -0.588298 H -1.031006 -0.951651 0.989266 C -3.631893 -0.710290 0.321906 H -2.633884 -0.671296 -1.592649 H -2.520360 -2.198216 -0.750208 H -4.593098 -1.024439 -0.083220 H -3.513001 -1.176361 1.300830 H -3.659456 0.368999 0.464335 H 0.326670 3.141664 0.408176 H 1.072280 2.694030 -1.134631 H 2.049179 2.723024 0.343308 Rotational constants (GHz): 1.5883300 0.6978600 0.5409000 Vibrational harmonic frequencies (cm-1): 46.9264 53.2887 74.5377 83.8175 117.6597 151.0699 218.9720 234.8560 249.8958 278.2395 293.9512 357.7257 396.4816 422.9701 478.3670 509.2747 644.1669 740.1873 765.7159 813.7256 840.6637 890.6063 905.3377 921.1442 959.9700 1000.8020 1016.8880 1078.7499 1095.2838 1096.4312 1128.4847 1151.3882 1165.9741 1240.1878 1282.9094 1296.0555 1313.5635 1343.7488 1364.5715 1380.8153 1389.6394 1412.2447 1415.4218 1420.0242 1470.8781 1487.8001 1491.6639 1500.8041 1502.6209 1509.7908 1757.5700 2983.1242 3057.5226 3064.4654 3069.4517 3071.7116 3093.7829 3122.9748 3131.9753 3141.0636 3143.8566 3156.7741 3161.5897 Zero-point correction (Hartree): 0.189002 2-ONO2-3-hexoxyl.RStttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28963547 Electronic state : 2-A Cartesian coordinates (Angs): C 1.002430 0.992128 0.180740 C -0.473560 1.111935 -0.215292 O 1.609133 -0.088823 -0.564449 C 1.779735 2.234663 -0.195486 H 1.077721 0.783836 1.244748 C -1.308266 -0.147169 0.126124 O -1.057442 2.151886 0.449731 H -0.554423 1.265280 -1.303119 N 1.706698 -1.314730 0.070258 O 2.143653 -2.165008 -0.639497 O 1.365883 -1.393695 1.216188 C -2.758640 -0.044035 -0.322897 H -0.825947 -0.989548 -0.374688 H -1.244157 -0.323687 1.201177 C -3.514107 -1.340615 -0.060962 H -3.241886 0.783626 0.195468 H -2.788447 0.194978 -1.388576 H -4.552575 -1.263268 -0.379157 H -3.059151 -2.174044 -0.597688 H -3.506402 -1.586423 1.001493 H 1.323892 3.095556 0.291306 H 1.752371 2.386981 -1.274417 H 2.816750 2.153494 0.122500 Rotational constants (GHz): 1.2836700 0.7797600 0.5383700 Vibrational harmonic frequencies (cm-1): 46.1557 62.0066 75.8297 81.8858 110.5745 129.7867 225.7618 243.3792 252.9665 254.7862 292.6905 325.1211 384.0826 406.6857 464.0547 530.7370 647.1056 741.5001 742.2720 815.1482 846.4265 892.4716 913.3517 924.2626 975.0588 1006.7894 1015.7864 1069.6511 1092.8098 1098.3793 1109.8885 1163.4569 1173.3957 1229.7757 1276.7679 1287.9471 1327.4222 1334.0531 1341.6102 1392.3285 1403.9415 1413.5597 1416.5610 1419.5574 1473.2074 1493.3657 1496.2752 1500.8316 1504.3113 1512.2842 1757.2817 2974.4793 3059.2771 3061.2370 3069.1249 3072.1425 3102.5504 3119.1600 3133.9334 3138.5586 3140.9460 3156.3385 3161.4461 Zero-point correction (Hartree): 0.188825 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-3-hexoxyl_ts1.RStttt 9.352e+43 0.40 0.40 4.793e+43 23 2-ONO2-3-hexoxyl_ts1.RSttpt 3.870e+43 0.00 0.00 3.870e+43 18.5 2-ONO2-3-hexoxyl_ts1.RSmttt 1.258e+44 1.01 1.01 2.294e+43 11 2-ONO2-3-hexoxyl_ts1.RStttp 9.713e+43 0.93 0.93 2.011e+43 9.64 2-ONO2-3-hexoxyl_ts1.RStttm 7.662e+43 0.80 0.80 1.983e+43 9.51 2-ONO2-3-hexoxyl_ts1.RSmttm 1.410e+44 1.31 1.31 1.532e+43 7.34 2-ONO2-3-hexoxyl_ts1.RSpttt 7.530e+43 1.25 1.25 9.125e+42 4.37 2-ONO2-3-hexoxyl_ts1.RSmttp 8.851e+43 1.49 1.49 7.142e+42 3.42 2-ONO2-3-hexoxyl_ts1.RSttpp 3.190e+43 1.09 1.09 5.056e+42 2.42 2-ONO2-3-hexoxyl_ts1.RSpttm 6.309e+43 1.68 1.68 3.689e+42 1.77 2-ONO2-3-hexoxyl_ts1.RSmtmt 6.459e+43 1.76 1.76 3.305e+42 1.58 2-ONO2-3-hexoxyl_ts1.RSptpt 3.802e+43 1.52 1.52 2.937e+42 1.41 2-ONO2-3-hexoxyl_ts1.RSpttp 5.002e+43 1.70 1.70 2.815e+42 1.35 2-ONO2-3-hexoxyl_ts1.RSttpm 2.453e+43 1.38 1.38 2.384e+42 1.14 2-ONO2-3-hexoxyl_ts1.RSmtpt 7.232e+43 2.18 2.18 1.827e+42 0.876 2-ONO2-3-hexoxyl_ts1.RSmtpp 4.519e+43 2.48 2.48 6.864e+41 0.329 2-ONO2-3-hexoxyl_ts1.RSptpp 4.691e+43 2.50 2.50 6.841e+41 0.328 2-ONO2-3-hexoxyl_ts1.RSmtmm 2.159e+43 2.21 2.21 5.170e+41 0.248 2-ONO2-3-hexoxyl_ts1.RSmpmp 5.774e+43 2.81 2.81 5.001e+41 0.24 2-ONO2-3-hexoxyl_ts1.RStmpt 6.305e+43 2.87 2.87 4.984e+41 0.239 2-ONO2-3-hexoxyl_ts1.RSptmt 4.155e+43 2.62 2.62 4.984e+41 0.239 2-ONO2-3-hexoxyl_ts1.RStmtt 1.008e+44 3.20 3.20 4.515e+41 0.216 2-ONO2-3-hexoxyl_ts1.RStmtm 9.035e+43 3.50 3.50 2.468e+41 0.118 2-ONO2-3-hexoxyl_ts1.RSptmm 3.448e+43 2.94 2.94 2.410e+41 0.116 2-ONO2-3-hexoxyl_ts1.RSttmt 4.624e+43 3.14 3.14 2.319e+41 0.111 2-ONO2-3-hexoxyl_ts1.RStmtp 1.040e+44 3.68 3.68 2.076e+41 0.0995 2-ONO2-3-hexoxyl_ts1.RSmtmp 3.969e+43 3.25 3.25 1.629e+41 0.0781 2-ONO2-3-hexoxyl_ts1.RStmmt 1.682e+44 4.29 4.29 1.208e+41 0.0579 2-ONO2-3-hexoxyl_ts1.RSptpm 3.383e+43 3.40 3.40 1.087e+41 0.0521 2-ONO2-3-hexoxyl_ts1.RSmtpm 3.056e+43 3.38 3.38 1.009e+41 0.0484 2-ONO2-3-hexoxyl_ts1.RStmpp 6.522e+43 4.04 4.04 7.146e+40 0.0343 2-ONO2-3-hexoxyl_ts1.RSttmm 2.445e+43 3.73 3.73 4.503e+40 0.0216 2-ONO2-3-hexoxyl_ts1.RStmpm 2.921e+43 3.93 3.93 3.860e+40 0.0185 2-ONO2-3-hexoxyl_ts1.RStmmm 9.888e+43 4.81 4.81 2.922e+40 0.014 2-ONO2-3-hexoxyl_ts1.RSmmtt 6.296e+43 4.83 4.83 1.822e+40 0.00873 2-ONO2-3-hexoxyl_ts1.RSmmtm 6.346e+43 4.90 4.90 1.613e+40 0.00773 2-ONO2-3-hexoxyl_ts1.RSmmmt 2.824e+43 4.98 4.98 6.322e+39 0.00303 2-ONO2-3-hexoxyl_ts1.RSmmtp 6.466e+43 5.50 5.50 5.964e+39 0.00286 2-ONO2-3-hexoxyl_ts1.RSmmpt 5.832e+43 5.61 5.61 4.449e+39 0.00213 2-ONO2-3-hexoxyl_ts1.RStpmp 2.864e+43 5.40 5.40 3.145e+39 0.00151 2-ONO2-3-hexoxyl_ts1.RSpmtm 1.054e+44 6.65 6.65 1.395e+39 0.000669 2-ONO2-3-hexoxyl_ts1.RSmmpp 3.160e+43 6.06 6.06 1.136e+39 0.000545 2-ONO2-3-hexoxyl_ts1.RSmmmm 2.061e+43 5.89 5.89 9.933e+38 0.000476 2-ONO2-3-hexoxyl_ts1.RSpmtt 3.814e+43 6.54 6.54 6.132e+38 0.000294 2-ONO2-3-hexoxyl_ts1.RSmmpm 3.263e+43 7.40 7.40 1.218e+38 5.84e-05 2-ONO2-3-hexoxyl_ts1.RSpmpp 1.909e+43 7.54 7.54 5.663e+37 2.71e-05 Total 2.086e+44 100 2-ONO2-3-hexoxyl_ts1.RSmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26224242 Electronic state : 2-A Cartesian coordinates (Angs): C -0.153636 0.568480 -0.734015 C 0.695026 -0.625497 0.713219 O -1.244291 -0.186725 -1.105766 C -0.267217 1.942447 -0.158735 H 0.570305 0.416917 -1.527520 C 1.989875 0.087054 1.054571 O -0.250550 -0.646611 1.517146 H 0.772356 -1.438886 -0.028310 N -2.350175 -0.275087 -0.205839 O -2.916007 -1.307889 -0.312820 O -2.595959 0.683491 0.450922 C 2.948699 0.372896 -0.099464 H 1.737720 0.995788 1.602658 H 2.488993 -0.574402 1.771277 C 3.315372 -0.860598 -0.920204 H 2.535875 1.142032 -0.756541 H 3.858167 0.804340 0.320419 H 4.105662 -0.631935 -1.633587 H 3.669578 -1.664530 -0.273245 H 2.466694 -1.245170 -1.486224 H 0.699925 2.431510 -0.258669 H -0.555543 1.921413 0.888730 H -1.012752 2.521710 -0.706193 Rotational constants (GHz): 2.0448800 0.6175400 0.6021900 Vibrational harmonic frequencies (cm-1): i408.0225 47.7519 62.5631 81.8778 103.4295 155.5365 165.8939 218.5430 229.6207 261.3881 280.8912 304.2155 328.9334 377.4273 419.0346 466.1747 522.2256 592.0246 719.5981 735.6017 794.5325 832.2671 841.5112 872.9940 897.1497 918.6285 979.1525 982.9802 1051.1841 1093.9701 1121.3624 1142.9066 1147.2285 1201.6697 1251.2750 1288.2545 1349.2005 1365.2299 1376.3559 1399.1342 1406.2514 1420.6122 1436.8748 1461.0682 1474.2661 1495.5513 1500.3652 1507.4554 1516.8709 1585.0386 1808.2734 2966.0509 3040.8352 3060.9031 3064.4952 3067.9898 3094.6296 3108.7240 3128.7177 3137.5214 3140.5815 3164.2087 3176.1187 Zero-point correction (Hartree): 0.186225 2-ONO2-3-hexoxyl_ts1.RSmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26345160 Electronic state : 2-A Cartesian coordinates (Angs): C -0.288898 0.784096 -0.538970 C 0.542447 -1.005478 0.040079 O -1.504956 0.376035 -1.040909 C -0.151819 1.727898 0.611073 H 0.318717 0.977638 -1.415872 C 1.936615 -0.627319 0.501311 O -0.329973 -1.366513 0.843936 H 0.479492 -1.352102 -1.009003 N -2.514679 -0.046330 -0.124653 O -3.239819 -0.842110 -0.613766 O -2.543490 0.483980 0.937969 C 2.809306 0.049473 -0.547408 H 1.858963 -0.031438 1.412481 H 2.401899 -1.574229 0.796186 C 4.271447 0.109771 -0.122924 H 2.722805 -0.492412 -1.493366 H 2.452319 1.064306 -0.738174 H 4.883829 0.612700 -0.869787 H 4.378486 0.648953 0.819030 H 4.672596 -0.893477 0.022858 H 0.857514 2.135432 0.593764 H -0.328615 1.238009 1.564603 H -0.863943 2.549153 0.513040 Rotational constants (GHz): 2.4635100 0.5465400 0.5175100 Vibrational harmonic frequencies (cm-1): i408.8130 43.8350 60.3218 90.9079 106.1498 123.8184 170.6880 218.8786 226.9726 237.4186 261.1469 292.6613 311.1628 385.1077 421.9579 464.1901 516.3351 592.9214 721.1293 730.4257 793.9499 830.6884 849.5211 873.7863 918.8335 923.9795 980.7255 1005.0659 1059.0231 1081.2083 1129.2669 1147.4437 1157.8377 1204.0568 1256.1070 1284.6819 1329.3733 1367.8563 1379.1088 1395.4868 1406.0577 1416.7989 1440.5953 1463.9813 1474.8028 1493.0559 1498.8142 1505.1377 1512.4067 1585.7604 1807.6992 2929.5258 3041.6204 3049.9217 3061.6668 3067.2900 3080.0531 3106.5953 3129.3638 3138.7398 3138.9712 3165.5921 3179.4727 Zero-point correction (Hartree): 0.185985 2-ONO2-3-hexoxyl_ts1.RSmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25996055 Electronic state : 2-A Cartesian coordinates (Angs): C -0.512218 0.452231 -1.177636 C 0.650586 -1.039254 -0.445103 O -1.779407 -0.051112 -0.956919 C -0.070117 1.774958 -0.640028 H -0.329923 0.276765 -2.232851 C 2.084675 -0.719952 -0.862621 O 0.291136 -1.037835 0.745751 H 0.112595 -1.701644 -1.146661 N -2.283383 -0.060667 0.376335 O -3.065079 -0.933410 0.539388 O -1.926048 0.808505 1.103341 C 3.037762 -0.480367 0.304332 H 2.424184 -1.581690 -1.443946 H 2.107423 0.127502 -1.553605 C 2.823140 0.840391 1.032225 H 2.932224 -1.303015 1.012731 H 4.057777 -0.520805 -0.081253 H 3.590682 0.990974 1.790601 H 2.871941 1.683166 0.339651 H 1.854563 0.852605 1.527673 H 0.814158 2.088841 -1.190537 H 0.158526 1.739547 0.419007 H -0.858258 2.515195 -0.794657 Rotational constants (GHz): 1.9873700 0.6503400 0.6321600 Vibrational harmonic frequencies (cm-1): i417.9283 33.7163 43.3749 89.3005 117.1295 146.5810 181.0150 211.9416 216.1163 255.8143 283.3653 319.4528 324.3986 360.9266 392.1419 465.5785 593.5120 636.9813 725.4709 785.4896 800.0328 810.3433 858.6476 866.8379 882.3757 919.1346 956.1122 1011.3195 1058.1189 1077.2716 1127.9041 1136.8161 1152.4231 1195.6728 1249.6866 1304.0148 1363.1058 1369.0345 1375.2240 1388.3086 1405.0671 1410.9605 1435.9729 1462.8874 1471.9353 1482.9627 1491.0537 1502.0277 1522.6899 1576.1179 1805.4163 2934.3328 3049.4007 3058.6455 3065.9505 3067.3005 3082.1168 3106.9892 3126.0601 3143.3122 3154.6963 3162.5212 3198.2257 Zero-point correction (Hartree): 0.186357 2-ONO2-3-hexoxyl_ts1.RSmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26189874 Electronic state : 2-A Cartesian coordinates (Angs): C -0.663112 1.166772 -0.516560 C 0.694016 -0.293631 -0.923819 O -1.860090 0.522113 -0.754114 C -0.322220 1.787898 0.799076 H -0.502474 1.777474 -1.398882 C 2.034210 0.431618 -0.914812 O 0.374394 -1.108586 -0.041143 H 0.236860 -0.394351 -1.924286 N -2.312859 -0.443192 0.193119 O -2.952560 -1.293501 -0.323241 O -2.064513 -0.243467 1.337709 C 2.802769 0.302855 0.396235 H 2.619871 -0.005562 -1.731118 H 1.882788 1.477014 -1.194217 C 3.469309 -1.059697 0.550390 H 3.558486 1.088502 0.441201 H 2.122161 0.467697 1.231965 H 4.003461 -1.129611 1.497140 H 2.726912 -1.854904 0.519229 H 4.188795 -1.228460 -0.252508 H 0.536604 2.440177 0.651351 H -0.089344 1.047583 1.556797 H -1.161791 2.389431 1.154753 Rotational constants (GHz): 2.0375500 0.6279500 0.5860700 Vibrational harmonic frequencies (cm-1): i415.4424 45.7177 53.5951 79.0945 105.3372 118.4109 195.0763 207.0562 215.7709 221.4410 277.9984 300.3654 323.7442 381.1287 397.8880 466.3503 592.6804 645.5966 722.2274 787.8585 801.4039 830.7676 848.5941 863.2891 878.9212 916.1365 954.6155 1004.5963 1050.5938 1073.2660 1116.9155 1144.5752 1154.0652 1195.3978 1243.6901 1296.4691 1361.1900 1366.1935 1373.0231 1382.7950 1404.9961 1412.7419 1434.4789 1465.6580 1471.3989 1485.5525 1499.1889 1502.8565 1514.3429 1581.5142 1806.4178 2941.7541 3038.2461 3062.4667 3062.6443 3068.6287 3083.8689 3111.2137 3131.2215 3137.6687 3152.9665 3164.0800 3186.1805 Zero-point correction (Hartree): 0.186158 2-ONO2-3-hexoxyl_ts1.RSmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26242660 Electronic state : 2-A Cartesian coordinates (Angs): C 0.537110 0.755675 0.917399 C -0.522949 -0.944009 0.550119 O 1.832012 0.279694 0.958052 C 0.095787 1.823874 -0.029771 H 0.261226 0.885602 1.958625 C -1.977878 -0.535610 0.719525 O -0.050114 -1.246270 -0.558404 H -0.061579 -1.376523 1.455981 N 2.459191 -0.090923 -0.268097 O 3.254229 -0.951749 -0.107483 O 2.171023 0.530414 -1.238885 C -2.682993 -0.184367 -0.581120 H -2.477585 -1.392398 1.185706 H -2.060039 0.277504 1.447292 C -4.142407 0.184325 -0.349957 H -2.163447 0.637336 -1.074508 H -2.605525 -1.033626 -1.259596 H -4.644637 0.421228 -1.286721 H -4.682878 -0.638355 0.120400 H -4.229477 1.052980 0.305011 H -0.860904 2.208666 0.319482 H -0.007858 1.457368 -1.045537 H 0.821143 2.640647 -0.032865 Rotational constants (GHz): 2.3518400 0.5630400 0.5373900 Vibrational harmonic frequencies (cm-1): i417.9244 40.3642 48.8480 53.9224 101.7736 122.7287 196.7175 207.3831 215.5247 221.5906 252.1479 295.7720 328.5854 360.1245 394.0266 468.6578 592.2441 686.4254 721.5778 724.4139 800.3021 835.3582 862.2034 863.8514 879.1095 919.7380 966.9691 1002.5413 1054.9879 1068.5865 1131.4568 1146.1013 1154.6747 1196.7219 1249.8611 1305.9332 1322.7398 1363.9615 1374.2673 1396.5702 1405.5087 1414.9001 1435.3901 1466.3042 1474.4585 1492.2240 1499.1874 1504.2846 1512.1248 1582.5001 1806.4469 2941.7660 3034.1479 3055.5711 3062.1459 3065.9716 3090.1139 3108.4829 3132.5956 3135.5254 3137.2659 3162.9988 3185.3167 Zero-point correction (Hartree): 0.185976 2-ONO2-3-hexoxyl_ts1.RSmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26347361 Electronic state : 2-A Cartesian coordinates (Angs): C -0.778246 1.160069 -0.547722 C 0.815449 -0.143156 -0.459128 O -1.807951 0.326537 -0.926992 C -0.785661 1.946617 0.722613 H -0.498751 1.684556 -1.454899 C 1.976542 0.786710 -0.179173 O 0.388138 -0.935545 0.393914 H 0.669906 -0.385274 -1.529185 N -2.335439 -0.585319 0.034793 O -2.788192 -1.548021 -0.482249 O -2.318113 -0.249099 1.174035 C 3.300986 0.057417 -0.444722 H 1.911346 1.667698 -0.821736 H 1.928191 1.105691 0.863367 C 3.569787 -1.071180 0.541872 H 3.294839 -0.331759 -1.466292 H 4.108778 0.789478 -0.400338 H 4.520046 -1.557088 0.324325 H 3.610350 -0.687779 1.561967 H 2.783391 -1.823838 0.507837 H -0.057881 2.749451 0.624243 H -0.534719 1.332932 1.583427 H -1.771617 2.383333 0.891637 Rotational constants (GHz): 2.0456300 0.5952900 0.5347400 Vibrational harmonic frequencies (cm-1): i398.4946 41.2658 51.2646 56.9465 100.1276 116.9430 149.8382 214.9500 217.8352 232.4132 280.3924 286.6223 308.9240 374.9473 420.7823 500.6140 512.0685 591.0883 723.4086 778.7853 794.3770 843.3048 851.7093 874.4178 912.3260 920.3602 961.0100 989.6086 1063.7528 1074.2755 1108.5511 1146.9074 1157.0960 1200.8242 1245.1157 1282.9547 1346.9839 1362.9426 1371.2506 1385.7310 1406.6394 1423.0185 1436.4950 1467.2442 1476.9111 1492.6471 1494.5831 1501.3296 1508.3286 1589.6586 1806.0780 2927.4492 3053.1105 3057.1042 3066.3581 3067.0141 3092.7576 3115.8296 3134.2822 3140.4632 3145.3533 3163.0924 3176.6267 Zero-point correction (Hartree): 0.185887 2-ONO2-3-hexoxyl_ts1.RSmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26271282 Electronic state : 2-A Cartesian coordinates (Angs): C 0.687500 0.916500 0.829591 C -0.835933 -0.240610 0.064096 O 1.663444 -0.028132 1.062459 C 0.884747 2.087406 -0.077450 H 0.252492 1.111772 1.803629 C -1.965543 0.759172 -0.075175 O -0.271983 -0.711404 -0.935224 H -0.824206 -0.823709 1.002235 N 2.357575 -0.579213 -0.055786 O 2.756521 -1.668450 0.175384 O 2.500433 0.116559 -1.007799 C -3.246840 0.050286 -0.531094 H -2.139973 1.264233 0.879164 H -1.678861 1.502358 -0.819415 C -3.753845 -0.983532 0.467794 H -4.015750 0.804864 -0.702042 H -3.047971 -0.425963 -1.492260 H -4.700611 -1.409721 0.139640 H -3.047444 -1.805402 0.584716 H -3.911747 -0.534226 1.449872 H 0.145714 2.842452 0.182159 H 0.775239 1.816037 -1.124055 H 1.882267 2.507866 0.061722 Rotational constants (GHz): 2.0699600 0.5818500 0.5254700 Vibrational harmonic frequencies (cm-1): i397.5667 39.7968 49.4710 57.6445 98.8616 121.0962 151.3230 215.7351 218.5441 228.6916 274.9787 298.8456 312.8158 382.0360 424.9588 499.4923 529.4515 590.4269 723.9034 755.7629 794.9843 848.2287 871.0427 875.5229 894.2903 922.2303 967.0238 999.9866 1065.9417 1069.2610 1122.2411 1143.5638 1146.2506 1199.9978 1256.1821 1286.9454 1347.8181 1363.7200 1370.5363 1388.5426 1405.7856 1417.7621 1436.6609 1467.6486 1478.2609 1493.6373 1496.3579 1505.2389 1511.3887 1589.8330 1807.1963 2944.0230 3050.3253 3059.3589 3067.2078 3069.4109 3104.8021 3119.4714 3129.9901 3138.7527 3139.9615 3162.7511 3176.8626 Zero-point correction (Hartree): 0.186083 2-ONO2-3-hexoxyl_ts1.RSmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26362876 Electronic state : 2-A Cartesian coordinates (Angs): C 0.689623 0.962921 0.730714 C -0.666780 -0.523868 0.287569 O 1.828109 0.236263 1.003524 C 0.611581 1.986662 -0.354905 H 0.299124 1.241105 1.703426 C -1.952865 0.252076 0.106261 O -0.093665 -1.057982 -0.672987 H -0.515121 -0.945876 1.298782 N 2.526766 -0.368096 -0.083516 O 3.121222 -1.329882 0.263776 O 2.482508 0.182102 -1.135371 C -3.129540 -0.724609 0.035905 H -2.102487 0.947140 0.937390 H -1.893131 0.823467 -0.821490 C -4.459727 -0.003645 -0.133549 H -2.958997 -1.408548 -0.796696 H -3.149029 -1.332892 0.943407 H -5.287824 -0.708981 -0.187511 H -4.647420 0.671131 0.702756 H -4.464083 0.590323 -1.048103 H -0.235205 2.636317 -0.143317 H 0.485707 1.533708 -1.334509 H 1.521961 2.588540 -0.373030 Rotational constants (GHz): 2.4171700 0.5170800 0.4790200 Vibrational harmonic frequencies (cm-1): i396.9887 40.6664 47.8947 82.2915 104.0628 104.7584 131.1616 216.1123 222.3944 237.6211 251.1033 291.8051 313.5996 352.6450 406.7843 496.5184 530.7559 590.9937 724.3764 755.6364 795.2749 848.1802 873.7521 875.4680 902.5788 925.4852 975.5412 1002.6894 1066.5498 1068.8426 1121.6816 1146.4057 1160.4302 1201.3373 1261.5103 1295.4286 1330.0250 1363.3833 1375.3644 1387.3247 1405.9919 1413.7552 1436.1672 1468.0352 1477.9175 1494.6642 1496.8104 1503.4852 1510.6834 1591.8140 1807.2621 2934.6126 3047.3865 3057.7321 3060.9957 3067.2522 3095.4020 3114.3918 3129.9507 3137.0148 3140.0380 3163.1175 3176.5859 Zero-point correction (Hartree): 0.185920 2-ONO2-3-hexoxyl_ts1.RSmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26683550 Electronic state : 2-A Cartesian coordinates (Angs): C 0.468993 0.710051 0.720160 C -0.863997 0.654954 -0.832667 O 1.724179 0.520663 0.175657 C 0.381922 2.086923 1.279410 H 0.090805 -0.140311 1.276808 C -2.219930 0.546589 -0.135643 O -0.533987 1.688526 -1.435013 H -0.432104 -0.311780 -1.156050 N 2.093672 -0.800281 -0.118352 O 3.160813 -0.866932 -0.628907 O 1.326264 -1.668347 0.179109 C -2.834782 -0.846490 -0.247861 H -2.144798 0.823181 0.919055 H -2.853266 1.296714 -0.609179 C -2.138243 -1.878494 0.631686 H -3.888769 -0.787114 0.026040 H -2.805799 -1.168391 -1.291652 H -2.614824 -2.854280 0.549547 H -1.090808 -2.001527 0.356795 H -2.177666 -1.577116 1.680738 H -0.642725 2.309221 1.566258 H 0.701940 2.808497 0.531743 H 1.020377 2.172388 2.161088 Rotational constants (GHz): 1.3782400 0.7520300 0.5977000 Vibrational harmonic frequencies (cm-1): i439.8974 34.0488 61.8773 69.7754 97.5466 119.2253 170.2714 205.2946 213.2407 223.3989 260.2812 290.0863 293.8301 378.0263 407.0655 454.0083 544.1996 610.8453 742.6899 758.1528 801.6350 840.5841 870.1440 902.2944 906.0061 942.3671 980.5773 990.3431 1067.1793 1088.4058 1115.2167 1135.0341 1150.4697 1193.7106 1249.2383 1288.2600 1341.0498 1344.6585 1373.9691 1385.8224 1401.7331 1417.7462 1427.8415 1473.5141 1477.9874 1483.6950 1494.6876 1508.0704 1514.8823 1566.1330 1784.2492 2927.9294 3054.9544 3058.5495 3063.1707 3066.0267 3099.0570 3115.9460 3127.3276 3144.2167 3145.1394 3172.5710 3182.5402 Zero-point correction (Hartree): 0.185919 2-ONO2-3-hexoxyl_ts1.RSmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26822025 Electronic state : 2-A Cartesian coordinates (Angs): C 0.292349 -0.579020 -0.725873 C -0.785328 -0.497103 1.014858 O 1.618518 -0.595686 -0.343978 C -0.065082 -1.876373 -1.360574 H -0.020789 0.356531 -1.172767 C -2.229931 -0.468300 0.543795 O -0.331872 -1.500536 1.590109 H -0.342845 0.488664 1.239404 N 2.176313 0.638689 0.022587 O 3.301597 0.537487 0.378372 O 1.483597 1.609628 -0.075555 C -2.605498 0.558151 -0.523097 H -2.502160 -1.480860 0.243749 H -2.805463 -0.253573 1.451120 C -2.194244 1.986103 -0.174447 H -2.181489 0.275259 -1.489766 H -3.687313 0.520314 -0.657502 H -2.588790 2.693075 -0.902728 H -2.578476 2.267712 0.807241 H -1.111082 2.108931 -0.150247 H -1.118908 -1.875629 -1.629124 H 0.129135 -2.694470 -0.669956 H 0.525676 -2.024671 -2.267091 Rotational constants (GHz): 1.4814600 0.7385000 0.6271600 Vibrational harmonic frequencies (cm-1): i436.1834 48.8705 68.3202 85.5846 109.3869 146.7784 176.4051 200.3633 209.7321 250.7936 261.1327 288.4676 329.2984 377.0048 416.7269 464.3694 519.6522 611.8460 738.0926 744.7422 802.2388 838.8567 870.1027 897.2974 902.2939 945.0256 980.0583 991.2194 1058.9154 1095.5457 1122.2798 1142.3777 1154.4374 1197.3447 1250.8032 1286.8329 1345.1961 1352.4728 1374.1385 1393.6421 1400.5323 1421.6746 1431.0772 1465.6070 1482.9942 1486.0635 1503.6848 1509.2546 1519.6971 1575.2085 1783.9793 2968.4127 3038.4254 3059.3947 3062.5135 3063.6044 3093.3876 3109.3739 3129.3653 3138.2495 3138.5219 3171.5623 3194.3296 Zero-point correction (Hartree): 0.186344 2-ONO2-3-hexoxyl_ts1.RSmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26628485 Electronic state : 2-A Cartesian coordinates (Angs): C 0.262228 0.379698 0.743853 C -0.639743 0.832325 -1.038518 O 1.619462 0.455476 0.503307 C -0.149452 1.446370 1.694688 H -0.101264 -0.632427 0.863773 C -2.074607 0.364670 -0.845818 O -0.363483 2.037662 -1.119083 H 0.011082 0.091358 -1.541518 N 2.206187 -0.669007 -0.102121 O 3.360752 -0.512621 -0.317835 O 1.503952 -1.614591 -0.310967 C -2.247998 -1.125333 -0.524131 H -2.550657 1.001225 -0.097579 H -2.559424 0.610193 -1.793966 C -2.742955 -1.380673 0.896896 H -2.954583 -1.573573 -1.221644 H -1.300768 -1.646840 -0.691472 H -2.818080 -2.446644 1.107495 H -2.082267 -0.939661 1.645586 H -3.729497 -0.939235 1.040811 H 0.193394 2.415328 1.340099 H 0.272664 1.249995 2.682688 H -1.234205 1.463581 1.775376 Rotational constants (GHz): 1.4477300 0.7058700 0.6249800 Vibrational harmonic frequencies (cm-1): i432.3166 36.9929 66.1650 88.9629 96.1690 122.3612 175.5949 192.8613 215.2148 224.4105 256.5571 279.9189 356.9892 374.7072 384.2780 453.6318 528.4834 608.9122 738.8794 748.5011 801.2688 821.4008 866.5641 900.6775 921.0107 951.4775 987.6067 1005.3621 1065.5062 1095.0811 1121.8539 1146.9677 1156.7345 1198.0205 1233.3253 1284.8707 1334.9180 1353.6979 1372.0396 1383.2167 1400.5814 1415.1741 1432.4734 1469.0147 1478.1684 1483.1836 1500.6115 1507.3983 1519.2121 1577.4022 1784.6923 2928.4666 3051.6302 3060.0397 3061.7914 3062.6774 3097.1285 3104.7816 3125.7664 3138.1620 3141.2891 3173.3492 3212.5502 Zero-point correction (Hartree): 0.186073 2-ONO2-3-hexoxyl_ts1.RSmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26849687 Electronic state : 2-A Cartesian coordinates (Angs): C -0.444100 0.430904 -0.734140 C 0.552664 0.458708 1.051226 O -1.785113 0.484218 -0.415472 C -0.040475 1.676250 -1.441038 H -0.121909 -0.536087 -1.098779 C 2.014512 0.369453 0.649038 O 0.084320 1.498369 1.540995 H 0.097171 -0.514409 1.314280 N -2.373029 -0.723024 -0.001413 O -3.512209 -0.589941 0.295143 O -1.687311 -1.702869 -0.009063 C 2.382209 -0.776223 -0.286549 H 2.331754 1.336505 0.255263 H 2.549847 0.237547 1.596000 C 3.880836 -1.051541 -0.292707 H 1.842072 -1.678520 0.015534 H 2.060422 -0.547677 -1.305378 H 4.137620 -1.849371 -0.987915 H 4.436197 -0.159180 -0.584058 H 4.223198 -1.344977 0.699912 H 1.023457 1.641858 -1.664563 H -0.249448 2.543648 -0.818222 H -0.590556 1.768301 -2.379985 Rotational constants (GHz): 1.7165600 0.5866000 0.5415600 Vibrational harmonic frequencies (cm-1): i432.9022 26.5443 66.5014 88.7808 109.0473 116.6721 145.5846 198.1244 210.6413 228.6544 264.7203 271.7255 289.6192 381.0410 423.6027 456.5257 510.6191 610.9012 738.0105 741.1368 802.1236 838.6541 871.8731 900.6515 921.8193 949.4891 992.2846 999.2735 1067.3156 1087.1831 1130.6239 1147.5114 1164.1672 1199.4243 1256.1950 1285.4869 1328.9834 1354.7365 1372.3328 1393.0193 1400.4764 1416.0125 1433.2658 1466.0903 1482.4112 1485.1443 1497.4148 1504.5412 1511.6891 1576.6167 1786.4535 2938.0772 3037.3607 3045.3073 3061.9504 3062.0388 3076.6603 3104.9766 3129.1647 3137.4022 3139.4031 3170.0950 3198.1852 Zero-point correction (Hartree): 0.185904 2-ONO2-3-hexoxyl_ts1.RSmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26632149 Electronic state : 2-A Cartesian coordinates (Angs): C -0.517608 0.654215 -0.512711 C 0.611240 -0.744434 0.426714 O -1.694573 0.752194 0.202129 C 0.233845 1.934632 -0.423386 H -0.626800 0.153064 -1.466947 C 1.711544 -1.084597 -0.582226 O 0.863598 -0.181120 1.505328 H -0.266346 -1.413114 0.377332 N -2.661209 -0.238353 -0.048609 O -3.622023 -0.110535 0.632650 O -2.414495 -1.050477 -0.890686 C 3.122903 -0.843807 -0.051946 H 1.580420 -2.140476 -0.831628 H 1.568643 -0.540463 -1.520690 C 3.526211 0.624427 -0.003708 H 3.197211 -1.271864 0.948373 H 3.822603 -1.390075 -0.686378 H 4.551492 0.733175 0.348286 H 3.470564 1.076038 -0.996989 H 2.877171 1.180616 0.670141 H 1.198372 1.825745 -0.913051 H 0.392597 2.202461 0.619007 H -0.326338 2.730264 -0.918987 Rotational constants (GHz): 2.3029200 0.5502300 0.5145000 Vibrational harmonic frequencies (cm-1): i429.7725 39.0782 65.8039 73.3889 102.1779 151.3927 179.7045 208.9036 225.5236 251.3767 264.2596 298.4551 311.2361 360.4503 385.1812 459.8759 608.8651 632.4145 740.2605 780.2379 802.0258 818.5789 855.1926 887.0281 901.1632 937.3602 981.0726 1002.4473 1066.0148 1078.3923 1124.8015 1136.6935 1155.3975 1196.6684 1251.1166 1302.4463 1347.8737 1358.5937 1373.5547 1382.6661 1401.2419 1408.4086 1429.6637 1468.2201 1473.3627 1483.6994 1484.8162 1503.5271 1519.2942 1573.1526 1786.7867 2945.8864 3046.9784 3053.6521 3064.0548 3066.9814 3084.6804 3106.8494 3124.7019 3142.4653 3152.5198 3176.5976 3187.7761 Zero-point correction (Hartree): 0.186315 2-ONO2-3-hexoxyl_ts1.RSmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26763961 Electronic state : 2-A Cartesian coordinates (Angs): C 0.651314 0.836808 0.371322 C -0.667386 -0.647584 -0.030294 O 1.760592 0.604088 -0.416052 C -0.000143 2.109234 -0.044016 H 0.811080 0.628464 1.422623 C -1.794805 -0.377664 0.964699 O -0.823763 -0.486048 -1.253586 H 0.077076 -1.385029 0.316481 N 2.651408 -0.384448 0.038194 O 3.549265 -0.559897 -0.714287 O 2.414976 -0.899283 1.091101 C -3.016007 0.285351 0.334612 H -2.075993 -1.349949 1.382481 H -1.415383 0.201674 1.809830 C -3.862833 -0.697252 -0.466518 H -3.621518 0.735952 1.122430 H -2.689583 1.092730 -0.322325 H -4.720765 -0.199691 -0.917064 H -3.274180 -1.147127 -1.264098 H -4.238388 -1.494856 0.176489 H -0.897789 2.271661 0.547940 H -0.265775 2.066843 -1.098237 H 0.681963 2.946214 0.119864 Rotational constants (GHz): 2.3261100 0.5302500 0.5048400 Vibrational harmonic frequencies (cm-1): i435.8787 37.0198 60.8716 71.4409 104.6288 114.6907 198.5278 202.7733 210.7888 230.0425 267.7528 280.7563 303.4537 382.5151 388.1790 458.9528 609.3398 644.7499 740.9407 787.9023 802.5027 830.1285 852.0545 888.8024 900.7922 933.7554 981.0908 1002.4169 1055.1043 1076.9118 1118.8568 1140.4575 1155.4058 1198.2773 1244.4606 1298.9845 1344.9296 1363.5133 1370.9435 1380.6567 1402.1102 1412.3782 1428.9087 1470.7145 1479.5885 1482.3872 1489.5044 1503.2885 1512.8732 1571.1253 1787.9173 2956.5492 3043.9788 3061.6105 3062.6104 3066.2368 3083.4892 3105.5998 3129.8309 3138.8206 3149.7792 3170.8351 3183.7627 Zero-point correction (Hartree): 0.186193 2-ONO2-3-hexoxyl_ts1.RSmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26791374 Electronic state : 2-A Cartesian coordinates (Angs): C -0.559272 0.706134 -0.425306 C 0.513948 -0.789601 0.420565 O -1.783596 0.720143 0.211864 C 0.166187 1.974706 -0.141201 H -0.597756 0.321712 -1.437802 C 1.811142 -0.782464 -0.379737 O 0.490084 -0.450761 1.616750 H -0.241053 -1.508431 0.057318 N -2.708505 -0.258226 -0.191917 O -3.712076 -0.214186 0.435794 O -2.392384 -0.978955 -1.092130 C 2.965870 -0.102184 0.340401 H 2.063763 -1.831110 -0.568825 H 1.652412 -0.342396 -1.369204 C 4.226849 -0.073231 -0.512584 H 2.679311 0.910273 0.627464 H 3.149939 -0.627745 1.277358 H 5.055003 0.393724 0.018541 H 4.534210 -1.082673 -0.789618 H 4.063997 0.485760 -1.435821 H 1.134386 1.961481 -0.636015 H 0.308142 2.094401 0.931025 H -0.407390 2.822504 -0.522059 Rotational constants (GHz): 2.4331700 0.5011100 0.4843700 Vibrational harmonic frequencies (cm-1): i438.8422 31.1328 51.4974 74.2188 92.3959 112.8346 197.2798 204.2335 216.8524 227.4088 259.2241 273.0912 291.2462 359.4535 386.4332 460.1349 608.6444 684.9791 724.7941 741.3370 802.8362 837.3780 862.9582 894.2575 901.0482 941.5422 983.5310 998.2697 1062.5116 1069.1469 1132.3560 1142.0639 1155.8380 1198.1131 1248.7530 1305.4038 1321.9049 1347.4023 1366.8612 1395.3657 1400.9628 1415.1219 1428.3933 1470.6872 1475.9296 1487.6727 1496.7353 1505.2416 1513.9263 1571.3434 1787.0142 2953.9954 3039.3346 3055.2101 3061.7457 3066.3253 3083.7766 3105.5329 3128.5183 3135.4210 3136.6902 3169.8808 3184.4474 Zero-point correction (Hartree): 0.185987 2-ONO2-3-hexoxyl_ts1.RSmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26916147 Electronic state : 2-A Cartesian coordinates (Angs): C 0.829988 0.872439 0.544067 C -0.790169 0.017210 -0.374899 O 1.932288 0.565964 -0.228986 C 0.588176 2.339349 0.534502 H 0.784798 0.321407 1.474875 C -1.676638 -0.272808 0.820520 O -1.081525 0.896778 -1.202693 H -0.186570 -0.847788 -0.707978 N 2.441637 -0.737089 -0.082577 O 3.365630 -0.942003 -0.796005 O 1.908410 -1.450724 0.714835 C -2.889462 -1.106230 0.384570 H -1.109935 -0.827660 1.570087 H -2.012431 0.671415 1.255645 C -3.868808 -0.340498 -0.494636 H -2.535154 -1.998477 -0.138429 H -3.397881 -1.460224 1.282844 H -4.715829 -0.969246 -0.766582 H -4.252152 0.535527 0.030075 H -3.391523 0.008700 -1.408850 H -0.367538 2.549303 1.009151 H 0.555460 2.706883 -0.487934 H 1.380339 2.852891 1.083167 Rotational constants (GHz): 1.8480800 0.5686500 0.5013400 Vibrational harmonic frequencies (cm-1): i416.6914 24.2948 40.3813 68.1208 99.0331 113.0698 154.4728 194.4975 225.3833 229.8331 262.6187 278.7273 281.2158 374.0451 418.7555 496.6071 506.8383 606.3880 738.9391 778.2164 801.4729 850.2356 876.5265 899.7324 910.2225 942.2128 971.8796 991.0013 1076.4868 1079.1690 1110.6487 1144.9191 1160.3953 1198.5028 1248.1852 1289.0952 1342.3713 1348.7886 1366.3740 1380.9297 1400.9956 1421.1773 1426.9970 1469.1827 1474.9738 1480.9796 1491.2324 1500.5671 1507.6553 1571.4745 1785.6473 2937.3586 3052.1863 3056.2656 3064.4226 3065.0298 3091.4416 3112.1254 3131.1042 3145.8037 3146.0946 3175.4897 3193.3245 Zero-point correction (Hartree): 0.185858 2-ONO2-3-hexoxyl_ts1.RSmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26907664 Electronic state : 2-A Cartesian coordinates (Angs): C -0.892517 0.953557 -0.458154 C 0.831227 0.306806 0.439218 O -1.948615 0.400676 0.237773 C -0.903862 2.433526 -0.317998 H -0.723032 0.500040 -1.426893 C 1.739409 0.205887 -0.775127 O 1.017881 1.183848 1.298327 H 0.337602 -0.634002 0.740599 N -2.215417 -0.955567 -0.027637 O -3.112595 -1.373512 0.624210 O -1.537378 -1.499391 -0.848296 C 3.161561 -0.166010 -0.345680 H 1.345743 -0.545983 -1.463701 H 1.753970 1.171656 -1.284964 C 3.236972 -1.522757 0.344991 H 3.803241 -0.163632 -1.227862 H 3.530882 0.612794 0.322746 H 4.267341 -1.783702 0.581560 H 2.675280 -1.522254 1.279453 H 2.828864 -2.309420 -0.291773 H 0.017693 2.840496 -0.727592 H -0.966931 2.709855 0.731421 H -1.753821 2.854091 -0.859141 Rotational constants (GHz): 1.5527600 0.6384600 0.5208600 Vibrational harmonic frequencies (cm-1): i408.5256 33.0263 50.0044 64.2778 104.0763 113.0188 153.8956 200.8175 214.7623 226.5870 259.1660 276.0234 293.5651 379.3534 425.3856 480.1369 548.3881 606.9172 739.0041 757.2242 801.3677 863.0508 884.1503 889.7051 899.1448 944.4493 976.0286 993.6021 1069.1789 1079.6658 1124.4342 1143.8251 1151.6088 1198.3818 1254.7658 1287.0168 1345.2718 1348.1878 1371.7327 1381.5834 1401.8062 1417.5355 1428.5625 1471.1826 1475.2468 1481.0121 1492.3806 1505.1125 1510.1455 1573.5099 1786.8143 2954.3020 3052.4121 3059.2506 3065.2638 3070.2491 3101.0962 3109.6667 3130.2683 3137.3788 3146.1658 3174.5697 3191.6441 Zero-point correction (Hartree): 0.186054 2-ONO2-3-hexoxyl_ts1.RSmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26961647 Electronic state : 2-A Cartesian coordinates (Angs): C -0.864039 0.802592 -0.603172 C 0.653027 0.309283 0.682020 O -2.047774 0.448538 0.013057 C -0.798827 2.277277 -0.780117 H -0.582792 0.145171 -1.416375 C 1.739632 -0.070245 -0.305182 O 0.744772 1.342050 1.365129 H 0.073658 -0.543256 1.081590 N -2.362528 -0.922613 -0.005089 O -3.373789 -1.159948 0.565554 O -1.606976 -1.653344 -0.574753 C 2.991278 -0.513484 0.454242 H 1.393177 -0.880283 -0.951536 H 1.978488 0.795901 -0.927583 C 4.115699 -0.920807 -0.487757 H 3.310776 0.305986 1.099130 H 2.734985 -1.348613 1.110663 H 5.001684 -1.231022 0.064568 H 3.809689 -1.751252 -1.125317 H 4.397866 -0.090056 -1.135751 H 0.198114 2.555437 -1.113828 H -0.999267 2.777120 0.164097 H -1.529173 2.597089 -1.526143 Rotational constants (GHz): 1.6860800 0.5558100 0.4791700 Vibrational harmonic frequencies (cm-1): i413.0525 25.2956 58.2110 76.9233 99.0022 104.1218 124.3625 197.8943 224.4079 234.1769 251.2962 259.0809 288.7461 349.9799 409.1187 480.7225 541.7314 606.3742 738.7665 754.7857 801.7346 869.7827 883.7207 896.3623 900.7831 951.4371 983.5377 996.6209 1068.3984 1084.9323 1124.0043 1146.6400 1161.6790 1198.9828 1260.1440 1297.6693 1329.3616 1343.8929 1367.6091 1383.8735 1401.5163 1412.6435 1427.9771 1471.0203 1475.4371 1480.4766 1496.4417 1503.0776 1510.2885 1573.0791 1785.8756 2944.8071 3047.9023 3057.0748 3060.9872 3064.6644 3091.9904 3109.0207 3128.7724 3136.0204 3146.0744 3174.6874 3191.1111 Zero-point correction (Hartree): 0.185824 2-ONO2-3-hexoxyl_ts1.RSpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25998951 Electronic state : 2-A Cartesian coordinates (Angs): C -1.033217 1.208840 -0.437042 C 0.938802 1.447885 -0.080694 O -1.290670 -0.054680 -0.956887 C -1.798137 1.733796 0.741382 H -1.025744 1.841600 -1.314836 C 1.321629 0.431345 0.981525 O 1.363846 1.350656 -1.248377 H 0.709747 2.455360 0.317075 N -1.487291 -1.138166 -0.089472 O -1.712249 -2.142006 -0.678705 O -1.410396 -0.940215 1.085810 C 1.674213 -0.940853 0.407951 H 2.197208 0.857190 1.484917 H 0.540591 0.373776 1.737855 C 3.129653 -1.030581 -0.037142 H 1.463456 -1.708043 1.153736 H 1.037745 -1.146664 -0.455535 H 3.350383 -2.006561 -0.467602 H 3.343352 -0.270180 -0.786652 H 3.800721 -0.877453 0.809527 H -1.397682 1.405439 1.695619 H -2.839569 1.409686 0.684427 H -1.771074 2.820380 0.697153 Rotational constants (GHz): 1.3653300 0.8941900 0.6913300 Vibrational harmonic frequencies (cm-1): i454.3708 44.8857 64.5387 89.3621 117.7846 138.5661 187.2532 198.6362 209.3453 228.1166 292.0033 296.4199 314.3234 387.4537 442.1299 457.9712 597.0104 650.1376 746.8998 781.2285 804.0953 842.7344 859.5625 888.2588 894.5048 942.5962 961.3748 999.6614 1056.7124 1082.5727 1118.2791 1139.6842 1159.7053 1186.7402 1242.8128 1302.6263 1358.6884 1362.8252 1373.9527 1383.3941 1406.4865 1410.2046 1436.8846 1468.2374 1479.9318 1485.3172 1494.2393 1502.8612 1512.3206 1554.1723 1783.3925 2915.4714 3036.3093 3060.5082 3065.3825 3067.2789 3103.6968 3128.2379 3129.5796 3142.1789 3148.6546 3172.4595 3200.7959 Zero-point correction (Hartree): 0.186603 2-ONO2-3-hexoxyl_ts1.RSpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26097977 Electronic state : 2-A Cartesian coordinates (Angs): C 1.015874 1.152723 0.661827 C -0.865742 0.381235 0.767592 O 1.952390 0.132429 0.725204 C 1.106717 2.150963 -0.447401 H 1.009873 1.559273 1.665618 C -1.540594 0.522454 -0.579505 O -0.558844 -0.736668 1.230238 H -1.148471 1.183865 1.477589 N 1.980177 -0.799314 -0.323325 O 2.772354 -1.660317 -0.136282 O 1.247096 -0.615240 -1.247347 C -3.050401 0.301474 -0.404155 H -1.372751 1.521621 -0.981744 H -1.129320 -0.210846 -1.270702 C -3.411464 -1.132178 -0.039134 H -3.428623 0.988308 0.358346 H -3.542818 0.579891 -1.337213 H -4.490359 -1.247359 0.058218 H -3.063696 -1.822531 -0.808183 H -2.948853 -1.432067 0.900368 H 0.403454 2.958874 -0.254005 H 0.903887 1.721694 -1.422881 H 2.116129 2.572807 -0.451982 Rotational constants (GHz): 1.7648000 0.6731700 0.5941300 Vibrational harmonic frequencies (cm-1): i433.9773 15.7850 57.5364 63.5160 108.4971 116.8441 161.0996 192.5856 236.2242 246.7369 272.3124 288.7176 324.3436 383.7439 437.5805 487.0780 510.6982 605.5996 744.0698 773.9652 801.1940 843.5064 888.5644 901.6309 909.9092 918.0402 956.2437 1001.3282 1074.7711 1076.3007 1111.0337 1158.6553 1163.4531 1182.4780 1246.0828 1283.0194 1345.3489 1364.4381 1369.6080 1377.2714 1404.3028 1422.3404 1432.3197 1471.4715 1480.1921 1491.1269 1497.7656 1501.7539 1507.2550 1551.8901 1788.8267 2899.0453 3048.0595 3049.7973 3065.3618 3083.5682 3094.6026 3133.3174 3134.0404 3142.1191 3150.2487 3180.4842 3194.5523 Zero-point correction (Hartree): 0.186182 2-ONO2-3-hexoxyl_ts1.RSpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26124130 Electronic state : 2-A Cartesian coordinates (Angs): C 1.021001 1.247327 0.481276 C -0.670891 0.270757 1.054660 O 2.094709 0.371820 0.499382 C 0.754438 2.049279 -0.752753 H 1.136082 1.813232 1.397448 C -1.609033 0.207621 -0.131138 O -0.137481 -0.762637 1.506149 H -0.905041 1.090554 1.761042 N 2.080765 -0.705368 -0.401642 O 3.002628 -1.432223 -0.242680 O 1.193184 -0.750046 -1.198068 C -2.941047 -0.388638 0.332809 H -1.783346 1.206992 -0.535050 H -1.174775 -0.416050 -0.911023 C -3.958194 -0.452925 -0.798134 H -2.751544 -1.386225 0.731092 H -3.339422 0.208252 1.157477 H -4.898760 -0.886347 -0.460707 H -4.169172 0.542677 -1.191062 H -3.582756 -1.062414 -1.620721 H 0.024593 2.821889 -0.519054 H 0.392151 1.450069 -1.581291 H 1.684671 2.539116 -1.055244 Rotational constants (GHz): 1.8304000 0.6004300 0.5688300 Vibrational harmonic frequencies (cm-1): i430.6964 51.2083 54.7311 80.2013 109.9396 116.2274 129.1723 190.1510 246.0034 251.2862 259.9760 288.9019 328.6974 354.8729 433.7367 480.2168 521.8161 605.1370 744.3937 760.1153 800.9868 866.9258 886.2392 895.4306 908.1196 920.6437 963.9853 1013.5603 1069.2308 1079.1956 1120.7478 1159.1070 1163.0840 1184.2031 1259.9686 1296.8331 1329.9575 1365.0437 1370.2679 1381.9479 1405.0646 1414.1651 1433.0610 1474.6707 1478.9750 1497.4952 1499.7233 1502.9695 1512.2102 1553.0892 1789.8054 2908.5653 3050.4299 3052.6158 3058.6028 3072.3530 3098.6028 3126.3193 3134.9228 3135.7152 3144.3312 3179.3678 3193.2682 Zero-point correction (Hartree): 0.186260 2-ONO2-3-hexoxyl_ts1.RSptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26677313 Electronic state : 2-A Cartesian coordinates (Angs): C -0.586437 1.018487 -0.500818 C 0.757223 -0.521596 -0.604218 O -1.406644 0.653132 0.535750 C 0.141926 2.278667 -0.186378 H -1.021832 0.884676 -1.481770 C 1.502702 -0.437755 0.724150 O -0.042713 -1.442653 -0.835269 H 1.258273 -0.016581 -1.454557 N -2.426766 -0.292708 0.209997 O -2.832300 -0.846774 1.173900 O -2.759136 -0.357467 -0.927976 C 2.865632 0.235742 0.590661 H 0.878804 0.059164 1.468830 H 1.620218 -1.466883 1.068460 C 3.862742 -0.631769 -0.170217 H 2.753326 1.197195 0.082514 H 3.257539 0.459583 1.583522 H 4.820919 -0.128123 -0.289412 H 4.036046 -1.568026 0.361070 H 3.491838 -0.884311 -1.164582 H 0.889318 2.473547 -0.952606 H 0.628197 2.223124 0.786254 H -0.561670 3.115035 -0.168023 Rotational constants (GHz): 1.9953500 0.6020700 0.5466200 Vibrational harmonic frequencies (cm-1): i419.8065 48.1152 63.4943 71.5482 99.1752 114.6426 178.1861 205.7688 215.4327 238.4367 260.4258 281.0654 338.5864 392.1140 440.9362 448.9578 549.8028 594.6663 723.5809 764.5809 791.4564 810.1375 871.8972 876.5601 918.9946 940.0270 975.1665 994.0615 1064.6624 1084.9766 1129.0910 1137.5970 1153.1060 1202.7149 1240.6844 1288.8884 1342.2054 1355.6076 1375.5263 1381.3748 1404.3399 1418.3455 1432.3341 1473.4229 1480.9013 1490.3951 1496.3473 1505.9702 1508.5264 1564.0623 1810.7633 2901.0670 3052.9284 3058.3432 3061.7945 3073.3386 3097.1585 3111.5966 3125.8523 3128.7538 3138.3266 3162.7384 3209.0077 Zero-point correction (Hartree): 0.186059 2-ONO2-3-hexoxyl_ts1.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26718283 Electronic state : 2-A Cartesian coordinates (Angs): C 0.581133 1.053521 0.449988 C -0.527964 -0.565715 1.046966 O 1.214225 0.597541 -0.677428 C -0.331239 2.184965 0.127274 H 1.214597 1.111170 1.324711 C -1.543386 -0.738032 -0.076070 O 0.405635 -1.370514 1.194876 H -0.895222 0.002102 1.925270 N 2.379118 -0.197959 -0.450525 O 2.643785 -0.863492 -1.392503 O 2.937880 -0.052388 0.586968 C -2.900700 -0.124147 0.242881 H -1.143301 -0.340321 -1.012187 H -1.642394 -1.814260 -0.229663 C -3.885730 -0.285552 -0.907272 H -3.301334 -0.595162 1.143497 H -2.785782 0.935646 0.481330 H -4.859010 0.137634 -0.663239 H -3.516875 0.212008 -1.805467 H -4.027339 -1.339242 -1.149542 H -0.935642 2.432228 0.997407 H -0.983920 1.940134 -0.709533 H 0.257520 3.064355 -0.146817 Rotational constants (GHz): 1.8874500 0.5864300 0.5559500 Vibrational harmonic frequencies (cm-1): i417.6016 44.6588 56.9581 65.9871 104.3433 120.2765 196.8343 204.3957 221.2479 254.1107 255.0182 269.0418 285.3340 401.4734 438.7329 450.4745 537.9301 595.0964 723.1817 728.6328 791.4723 824.8020 865.2643 875.2937 924.7987 941.0181 977.2121 1026.2448 1066.1926 1075.1738 1134.1911 1145.1566 1153.4319 1202.0768 1253.8099 1287.5266 1325.0292 1353.3176 1373.8993 1393.6258 1404.8914 1414.9830 1431.9213 1474.0458 1477.9971 1493.8170 1498.9609 1503.5870 1513.7193 1566.1485 1810.9359 2904.3833 3051.0016 3056.3817 3059.9482 3068.4194 3084.8752 3107.4752 3123.1166 3127.0476 3138.1464 3161.6969 3209.9039 Zero-point correction (Hartree): 0.185959 2-ONO2-3-hexoxyl_ts1.RSptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26608881 Electronic state : 2-A Cartesian coordinates (Angs): C 0.472623 1.259344 -0.443605 C -0.649303 0.980582 1.239334 O 0.773009 -0.012719 -0.861668 C -0.330954 1.987331 -1.464786 H 1.293084 1.769334 0.043687 C -1.955592 0.367707 0.757533 O 0.172005 0.317471 1.893420 H -0.694868 2.076610 1.387397 N 1.831972 -0.656291 -0.155114 O 2.642483 0.043109 0.357995 O 1.760425 -1.835599 -0.240209 C -1.888323 -1.125684 0.410953 H -2.639566 0.536449 1.595095 H -2.359534 0.958298 -0.066987 C -2.199886 -1.420362 -1.051876 H -0.896838 -1.500873 0.665371 H -2.587209 -1.675046 1.040922 H -2.179192 -2.491853 -1.247124 H -3.189167 -1.049256 -1.325141 H -1.467099 -0.956028 -1.711613 H -0.786939 2.868288 -1.016017 H -1.109795 1.352085 -1.880688 H 0.318552 2.314426 -2.280713 Rotational constants (GHz): 1.3268700 0.8750200 0.7991400 Vibrational harmonic frequencies (cm-1): i412.2051 40.5498 62.8554 73.2513 104.5662 112.1541 179.0582 200.5610 221.0722 240.7630 263.1706 285.0977 303.2927 375.6199 418.3934 439.2603 589.7276 660.2598 723.1874 766.5195 792.9521 820.7428 850.5430 876.8302 901.2891 949.3486 976.5599 992.3393 1069.9349 1087.1314 1118.8845 1133.0277 1153.3932 1204.1284 1240.9434 1284.3565 1343.8472 1356.0692 1367.2978 1384.6514 1404.4464 1409.9224 1432.0724 1470.7293 1478.0598 1493.9173 1499.0739 1507.3946 1512.2088 1579.9049 1806.7844 2917.9893 3049.6595 3053.0969 3058.9053 3082.1826 3096.4164 3111.4777 3126.9119 3130.6783 3138.1963 3163.9146 3204.5248 Zero-point correction (Hartree): 0.186108 2-ONO2-3-hexoxyl_ts1.RSptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26753810 Electronic state : 2-A Cartesian coordinates (Angs): C 1.047885 1.182405 0.113501 C -0.725283 0.833108 1.039883 O 1.201891 0.129016 -0.752911 C 0.991234 2.474275 -0.627056 H 1.659567 1.114383 1.003495 C -1.787578 1.003952 -0.035215 O -0.450185 -0.286973 1.508452 H -0.572660 1.729632 1.671254 N 1.650889 -1.089649 -0.161594 O 1.347274 -2.030275 -0.814170 O 2.290706 -1.002658 0.834636 C -2.084012 -0.260979 -0.837136 H -2.690071 1.319954 0.501499 H -1.526967 1.843848 -0.679872 C -2.973597 -1.243760 -0.083551 H -2.568964 0.024848 -1.771812 H -1.145882 -0.747478 -1.106567 H -3.163713 -2.134358 -0.681369 H -2.502785 -1.551867 0.847805 H -3.936860 -0.787820 0.152392 H 0.562655 3.248989 0.006563 H 0.398356 2.380273 -1.534120 H 2.001727 2.780252 -0.908735 Rotational constants (GHz): 1.3392600 0.8864100 0.6893900 Vibrational harmonic frequencies (cm-1): i412.9221 29.0711 54.3650 79.9479 110.6024 117.9360 183.8547 202.9614 205.0788 248.1340 259.2920 295.0698 298.2069 375.5560 439.4554 444.7426 589.7526 652.4989 721.5708 776.0355 793.8388 835.7187 843.2662 876.6233 891.4356 942.9341 970.2004 991.6720 1057.3929 1080.0586 1120.5041 1145.4295 1151.7642 1203.5818 1239.5040 1297.4204 1355.5059 1364.9854 1367.4451 1381.6676 1404.1622 1410.6181 1431.6417 1467.0438 1477.8947 1490.8990 1494.6414 1502.1545 1514.8762 1570.4113 1807.5011 2914.6512 3033.5938 3056.0286 3060.5378 3071.1676 3108.6915 3111.9280 3128.4886 3130.6111 3151.0096 3163.9966 3203.7914 Zero-point correction (Hartree): 0.186130 2-ONO2-3-hexoxyl_ts1.RSptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26908930 Electronic state : 2-A Cartesian coordinates (Angs): C 0.712400 1.252457 -0.195246 C -0.531451 0.666810 1.318466 O 1.027873 0.105014 -0.875254 C -0.016093 2.209253 -1.073493 H 1.506050 1.617804 0.443092 C -1.886961 0.444482 0.670150 O 0.142140 -0.288054 1.742001 H -0.415737 1.658732 1.796135 N 2.011475 -0.723915 -0.258444 O 1.948616 -1.840017 -0.647301 O 2.768896 -0.197596 0.489977 C -1.974178 -0.776431 -0.234961 H -2.575678 0.317967 1.513977 H -2.212669 1.350837 0.155547 C -3.412678 -1.087243 -0.627509 H -1.372895 -0.616022 -1.131209 H -1.526890 -1.625086 0.282763 H -3.464836 -1.953082 -1.285929 H -4.018948 -1.299416 0.254106 H -3.870002 -0.243635 -1.147553 H -0.447585 3.007562 -0.472523 H -0.806439 1.707209 -1.628576 H 0.678864 2.653779 -1.790530 Rotational constants (GHz): 1.4907800 0.7304300 0.6630800 Vibrational harmonic frequencies (cm-1): i399.7082 36.9966 66.9798 75.5065 99.4318 112.4075 195.2011 207.2162 224.8381 248.9891 259.3310 269.1779 296.7899 362.1805 429.4205 438.0414 588.2896 671.9787 726.6170 738.3011 791.6425 844.2807 860.3265 876.6151 889.9088 944.5458 978.3110 982.1598 1067.9858 1072.5868 1129.2248 1142.9454 1154.2042 1208.2264 1253.2645 1300.5604 1335.9856 1357.2529 1370.8345 1394.1829 1405.3033 1415.4287 1433.4834 1469.0851 1480.3142 1493.3573 1498.0649 1504.9222 1513.1531 1575.3251 1809.1679 2914.1885 3032.0869 3052.2975 3055.6138 3081.1224 3089.7650 3108.7218 3126.3514 3131.3988 3135.9750 3161.2894 3202.8971 Zero-point correction (Hartree): 0.186108 2-ONO2-3-hexoxyl_ts1.RSpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26867574 Electronic state : 2-A Cartesian coordinates (Angs): C 1.009776 1.185664 0.304345 C -0.830066 0.385857 0.791467 O 1.467864 0.335578 -0.668323 C 0.833048 2.566023 -0.224650 H 1.463459 1.039520 1.275116 C -1.631694 0.628811 -0.469678 O -0.449310 -0.754292 1.102030 H -0.989070 1.136607 1.590828 N 2.041808 -0.884375 -0.199725 O 2.060361 -1.711887 -1.045842 O 2.458451 -0.893572 0.912431 C -3.084068 0.175568 -0.257998 H -1.623444 1.690924 -0.715629 H -1.179085 0.069262 -1.290621 C -3.240274 -1.334461 -0.141731 H -3.483075 0.663136 0.635838 H -3.676659 0.544001 -1.097048 H -4.287835 -1.604307 -0.012298 H -2.871098 -1.828290 -1.041218 H -2.675746 -1.727878 0.701855 H 0.193884 3.140913 0.443582 H 0.393465 2.549535 -1.219422 H 1.803279 3.065819 -0.285809 Rotational constants (GHz): 1.5424200 0.7085100 0.5765300 Vibrational harmonic frequencies (cm-1): i391.2956 37.6802 47.3075 74.7358 96.3657 118.8989 154.6740 195.8643 225.0317 249.3957 256.0876 277.4855 306.3793 366.4280 435.1384 500.7201 507.6452 593.8223 723.0586 777.5750 791.6762 833.6708 876.4981 883.7524 910.2324 941.3488 968.3308 978.5904 1075.3925 1078.9542 1109.6524 1150.9675 1156.9902 1203.0208 1247.0378 1287.1899 1347.4709 1353.7963 1369.9558 1384.6597 1403.9305 1422.6401 1430.9833 1472.9486 1480.7200 1491.4720 1492.8682 1500.8156 1508.2992 1579.1311 1809.0368 2910.4369 3048.6783 3052.4995 3065.6923 3067.0411 3090.4223 3123.5035 3128.2592 3132.4173 3147.5301 3163.9510 3208.9660 Zero-point correction (Hartree): 0.185957 2-ONO2-3-hexoxyl_ts1.RSpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26876674 Electronic state : 2-A Cartesian coordinates (Angs): C 0.856372 1.177095 0.366122 C -0.856234 0.055770 0.653104 O 1.532019 0.477712 -0.598132 C 0.465761 2.528346 -0.120340 H 1.251472 1.056884 1.365645 C -1.590904 0.265240 -0.659468 O -0.329979 -1.037931 0.908252 H -1.161499 0.713842 1.488517 N 2.261757 -0.659981 -0.135767 O 2.498697 -1.413845 -1.016625 O 2.569909 -0.674179 1.010943 C -2.791767 -0.682763 -0.743072 H -1.930215 1.300499 -0.736004 H -0.903341 0.058507 -1.481424 C -3.822071 -0.436064 0.352622 H -3.257439 -0.566629 -1.722609 H -2.421232 -1.706395 -0.681700 H -4.686260 -1.087339 0.230971 H -3.401752 -0.629001 1.340186 H -4.175781 0.596415 0.332857 H -0.286529 2.956193 0.540102 H 0.070844 2.478872 -1.132867 H 1.337313 3.188211 -0.122623 Rotational constants (GHz): 1.7570100 0.6338600 0.5537900 Vibrational harmonic frequencies (cm-1): i386.4530 42.6503 52.9477 73.9356 100.2578 123.2892 155.5451 193.0625 217.5428 240.7254 260.2213 281.7667 288.6401 398.6166 433.3082 485.5348 549.3278 593.2679 723.4025 759.5065 790.7720 832.4982 874.7524 892.1783 894.8374 941.1829 972.4444 982.0089 1067.4670 1078.6702 1119.4642 1144.5464 1152.2795 1205.1460 1257.5872 1287.2776 1350.0490 1352.8935 1370.5770 1386.8610 1405.0302 1415.6952 1430.6859 1476.1970 1477.1644 1491.8867 1493.9856 1504.9695 1510.1936 1583.4962 1811.1201 2921.6775 3051.6692 3057.1337 3060.4372 3072.8644 3106.2926 3116.6169 3126.5820 3130.4992 3136.7996 3163.6309 3209.9695 Zero-point correction (Hartree): 0.186084 2-ONO2-3-hexoxyl_ts1.RSpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26921544 Electronic state : 2-A Cartesian coordinates (Angs): C 0.956620 1.213114 0.219329 C -0.644270 0.195656 1.038164 O 1.394546 0.365337 -0.763567 C 0.474000 2.499494 -0.353326 H 1.567913 1.217387 1.111453 C -1.657958 0.236503 -0.086853 O -0.065291 -0.862896 1.325358 H -0.772869 0.969473 1.819815 N 2.211578 -0.719360 -0.322064 O 2.238495 -1.596782 -1.115833 O 2.777130 -0.583054 0.713250 C -2.896435 -0.566651 0.318707 H -1.946465 1.266567 -0.305417 H -1.212981 -0.202077 -0.982707 C -3.960242 -0.557882 -0.770134 H -2.584421 -1.587568 0.540405 H -3.307300 -0.155535 1.244231 H -4.833889 -1.137149 -0.474227 H -4.290114 0.459027 -0.987545 H -3.570317 -0.985939 -1.694269 H -0.121431 3.033671 0.385224 H -0.125107 2.328653 -1.245106 H 1.326604 3.126768 -0.626398 Rotational constants (GHz): 1.6525500 0.6099400 0.5454800 Vibrational harmonic frequencies (cm-1): i390.1362 36.0232 60.8371 77.5598 96.7653 108.9542 122.6451 193.9572 224.7073 241.8599 252.3258 264.7401 288.5363 357.9323 433.9181 476.1693 539.7606 593.6582 723.5578 755.4678 790.7494 839.1389 875.0324 885.4552 904.1826 945.3288 978.1361 986.7393 1068.2978 1079.8382 1121.1279 1151.7751 1159.2905 1204.5929 1261.1120 1296.5017 1328.9079 1355.3406 1372.7652 1385.2508 1404.0315 1412.7652 1432.2251 1474.8164 1478.8757 1490.6314 1496.2408 1502.5131 1510.0706 1582.3106 1809.8361 2918.7451 3050.8346 3053.8425 3058.6748 3063.2192 3098.7465 3116.0108 3125.4715 3131.2916 3135.9308 3163.1356 3211.5444 Zero-point correction (Hartree): 0.185809 2-ONO2-3-hexoxyl_ts1.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26349883 Electronic state : 2-A Cartesian coordinates (Angs): C -0.925323 1.121484 -0.508179 C 1.018166 1.121625 0.140411 O -1.328172 -0.151434 -0.902559 C -1.712950 1.883337 0.505073 H -0.703475 1.629054 -1.438642 C 1.715102 0.236633 -0.886872 O 1.196848 2.350011 0.172153 H 0.691441 0.605620 1.061770 N -1.628000 -1.093846 0.093949 O -2.137209 -2.068914 -0.349936 O -1.326855 -0.827528 1.218582 C 1.899236 -1.198897 -0.403497 H 1.165021 0.258708 -1.829297 H 2.684032 0.700621 -1.082422 C 2.904300 -1.300873 0.738520 H 0.938240 -1.608187 -0.081741 H 2.227301 -1.819199 -1.237785 H 3.006842 -2.327463 1.086651 H 3.885929 -0.953049 0.414804 H 2.603583 -0.689711 1.590417 H -1.406248 2.923872 0.441171 H -1.544930 1.532503 1.518892 H -2.779819 1.807216 0.279874 Rotational constants (GHz): 1.2593200 0.8873500 0.6225100 Vibrational harmonic frequencies (cm-1): i414.8330 33.1794 54.3437 57.9048 96.3583 102.5931 143.7190 166.3893 187.7633 235.1769 282.4541 328.3280 343.8406 355.0372 393.9202 452.8263 537.1569 610.0106 740.2466 755.6428 805.9696 811.1373 884.5366 892.0380 915.5852 924.3540 947.0609 993.7700 1059.1882 1085.1319 1123.3378 1135.0972 1157.1293 1177.0775 1242.8353 1289.0878 1345.3942 1362.8933 1372.9634 1388.6351 1407.6723 1418.4087 1426.3871 1471.2733 1472.0172 1486.3896 1497.1233 1505.7996 1506.2419 1568.1303 1782.0558 2952.2812 3061.2446 3061.3584 3065.8006 3067.1768 3100.5108 3108.0071 3129.4303 3139.6413 3150.8277 3180.1826 3195.4019 Zero-point correction (Hartree): 0.185770 2-ONO2-3-hexoxyl_ts1.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26405271 Electronic state : 2-A Cartesian coordinates (Angs): C -1.086421 0.794716 -0.690639 C 0.500716 1.519530 0.399155 O -0.987583 -0.571594 -0.934334 C -2.313709 1.352304 -0.049377 H -0.764846 1.254337 -1.616784 C 1.705854 0.841140 -0.235862 O 0.276419 2.727794 0.220559 H 0.109070 1.029778 1.308904 N -1.240487 -1.452863 0.129920 O -1.306153 -2.581767 -0.229619 O -1.328386 -0.988074 1.225732 C 2.040707 -0.527096 0.343928 H 1.574562 0.784495 -1.319257 H 2.542482 1.525441 -0.070424 C 3.379587 -1.045597 -0.165523 H 2.060103 -0.460635 1.434348 H 1.263090 -1.249165 0.090587 H 3.610095 -2.025899 0.248546 H 3.372093 -1.133081 -1.252596 H 4.186736 -0.364900 0.107210 H -2.311997 2.425827 -0.217233 H -2.350257 1.167769 1.020154 H -3.202506 0.915231 -0.511687 Rotational constants (GHz): 1.1599500 0.9332800 0.5911400 Vibrational harmonic frequencies (cm-1): i413.6951 28.6940 48.4585 58.1598 84.8668 104.4360 136.6955 171.3298 189.0862 237.7474 248.1628 271.7756 321.1842 359.1521 421.0121 452.9362 524.4167 608.2187 709.0395 739.8306 807.5159 832.1212 881.6975 888.2192 922.8134 930.0762 948.8439 1019.8592 1060.7486 1078.0193 1124.9614 1142.1327 1162.5241 1174.6841 1258.7445 1288.8055 1329.3063 1362.1305 1377.7948 1396.2767 1406.5701 1415.8445 1424.7068 1466.1072 1470.5034 1490.2892 1494.6437 1504.4979 1508.6804 1566.4300 1782.4747 2953.0264 3053.9989 3059.7372 3060.4685 3065.1258 3088.6992 3109.1216 3131.7143 3139.4065 3149.4844 3179.4713 3195.3240 Zero-point correction (Hartree): 0.185486 2-ONO2-3-hexoxyl_ts1.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26546724 Electronic state : 2-A Cartesian coordinates (Angs): C 0.369962 0.799231 0.741505 C -0.917995 0.829054 -0.828057 O 1.075329 -0.396766 0.851851 C 1.126855 2.083003 0.648888 H -0.379706 0.735952 1.518292 C -1.341402 -0.612255 -1.056668 O -1.715955 1.680490 -0.386295 H -0.095064 1.166567 -1.478516 N 2.025511 -0.696232 -0.138906 O 2.723341 -1.605210 0.166391 O 2.002612 -0.047175 -1.141525 C -2.597064 -1.032792 -0.303979 H -1.512690 -0.688942 -2.135286 H -0.513641 -1.291727 -0.842829 C -2.436313 -1.036699 1.212653 H -3.412253 -0.362822 -0.577851 H -2.875313 -2.031126 -0.644164 H -3.286294 -1.520456 1.692007 H -1.534316 -1.574360 1.513476 H -2.382300 -0.018809 1.596454 H 0.398664 2.890565 0.621450 H 1.753668 2.139664 -0.236192 H 1.753793 2.201153 1.536074 Rotational constants (GHz): 1.5225800 0.7608400 0.6488400 Vibrational harmonic frequencies (cm-1): i425.2149 39.9387 57.0237 87.4773 111.1157 132.4413 168.2670 193.9730 232.6812 249.7357 267.2577 295.6991 331.7972 362.3602 396.2870 453.2586 607.5354 652.8411 735.3997 772.4508 806.7497 810.0382 859.6211 888.4921 904.0623 923.1831 946.0832 993.2376 1053.5857 1074.8554 1119.0761 1133.8402 1164.7808 1169.0558 1248.7210 1296.9008 1359.2153 1364.1910 1376.1184 1388.3904 1403.5273 1409.0261 1422.4730 1463.0697 1480.4397 1487.5171 1495.1561 1501.8370 1522.8499 1557.8767 1781.8667 2976.9074 3049.8787 3055.7917 3060.0235 3074.4645 3093.3909 3112.3335 3127.9954 3142.5286 3144.4269 3178.9804 3217.0354 Zero-point correction (Hartree): 0.186325 2-ONO2-3-hexoxyl_ts1.RStmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26496332 Electronic state : 2-A Cartesian coordinates (Angs): C -0.562479 0.852449 -0.705531 C 0.867031 0.694358 0.737090 O -1.279098 -0.324208 -0.905529 C -1.302068 2.110978 -0.391721 H 0.125620 0.891140 -1.540205 C 1.298178 -0.758533 0.643339 O 1.591963 1.624472 0.332146 H 0.134404 0.902572 1.533631 N -2.151189 -0.743697 0.113641 O -2.879515 -1.608395 -0.244261 O -2.042570 -0.222462 1.182922 C 2.260971 -1.058765 -0.501901 H 1.779079 -0.982567 1.602452 H 0.414039 -1.395583 0.604326 C 3.699896 -0.659434 -0.192824 H 2.218308 -2.124989 -0.726844 H 1.924671 -0.539489 -1.402489 H 4.356946 -0.881685 -1.033016 H 3.765557 0.404505 0.024164 H 4.069712 -1.209683 0.673861 H -0.574045 2.917787 -0.353712 H -1.829263 2.063914 0.556679 H -2.022138 2.318377 -1.187276 Rotational constants (GHz): 1.7373500 0.6696400 0.5639600 Vibrational harmonic frequencies (cm-1): i423.7812 33.3232 57.1305 62.2445 110.7474 112.1373 157.8660 199.6542 204.3232 229.3099 257.0556 291.0243 332.3824 380.3430 395.6072 451.5113 603.6986 631.0538 736.6948 774.4366 808.6082 844.9739 849.2323 886.3519 900.8532 922.0902 946.4672 981.1096 1049.0778 1080.4581 1114.2434 1138.6630 1163.3847 1167.4685 1236.7740 1298.2817 1360.7591 1366.6114 1372.5320 1380.9423 1403.6773 1411.9532 1422.0978 1470.2117 1478.3734 1486.8596 1495.1964 1501.8622 1515.3163 1562.5010 1782.6249 2977.4074 3040.1736 3059.1260 3061.2940 3064.3036 3098.1208 3110.3790 3127.3563 3145.6846 3157.5213 3179.3549 3202.7042 Zero-point correction (Hartree): 0.185998 2-ONO2-3-hexoxyl_ts1.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26672818 Electronic state : 2-A Cartesian coordinates (Angs): C -0.697946 0.842385 -0.758965 C 0.669379 1.213677 0.725902 O -1.022791 -0.506178 -0.869628 C -1.782809 1.847031 -0.557488 H -0.013823 1.024719 -1.577478 C 1.477139 -0.070121 0.769576 O 1.143048 2.263428 0.255573 H -0.131057 1.283173 1.480398 N -1.765804 -1.091137 0.169847 O -2.176211 -2.165467 -0.119485 O -1.870488 -0.476055 1.188477 C 2.351256 -0.307440 -0.452894 H 2.110189 0.023482 1.659534 H 0.820481 -0.921611 0.959803 C 3.295470 -1.486457 -0.257301 H 1.716357 -0.493778 -1.322399 H 2.914135 0.602197 -0.661836 H 3.906112 -1.656735 -1.142800 H 3.966709 -1.309190 0.583891 H 2.740465 -2.402854 -0.051788 H -1.319939 2.831357 -0.560124 H -2.318533 1.708864 0.376977 H -2.493864 1.788057 -1.385590 Rotational constants (GHz): 1.3310400 0.7956200 0.5888600 Vibrational harmonic frequencies (cm-1): i416.8537 40.9307 59.3792 66.2065 91.0452 113.1349 166.9588 191.0646 202.1854 236.3582 252.0989 261.0695 335.6533 356.6775 385.7053 449.9289 606.3478 653.1420 736.5740 737.7379 808.2347 849.4778 866.0393 884.0531 892.7584 926.6173 953.9901 979.3957 1058.8945 1071.8854 1123.1414 1141.7095 1160.8342 1169.3219 1253.8659 1300.7143 1332.9105 1365.4483 1377.1399 1394.1575 1404.3541 1415.3963 1425.3822 1475.0248 1479.1281 1495.5993 1496.2680 1504.9035 1510.0665 1568.7915 1782.8784 2980.4715 3036.7522 3057.1570 3057.9656 3063.7643 3090.5143 3109.5545 3130.2435 3136.6775 3143.5236 3178.6867 3203.8335 Zero-point correction (Hartree): 0.185898 2-ONO2-3-hexoxyl_ts1.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26567260 Electronic state : 2-A Cartesian coordinates (Angs): C -0.866966 1.059885 -0.581356 C 0.947569 0.612389 0.272688 O -1.616413 -0.061342 -0.924517 C -1.472076 2.095301 0.306473 H -0.444198 1.401036 -1.517823 C 1.328231 -0.661635 -0.449186 O 1.514377 1.693308 0.027847 H 0.500596 0.460957 1.270024 N -2.136163 -0.846853 0.118175 O -2.946811 -1.623726 -0.263596 O -1.699031 -0.667585 1.215326 C 2.578853 -1.270100 0.201482 H 0.511460 -1.381996 -0.396394 H 1.524681 -0.430000 -1.497988 C 3.835781 -0.436048 -0.005911 H 2.391255 -1.406818 1.269783 H 2.724522 -2.268516 -0.213568 H 4.696920 -0.912553 0.461124 H 4.048133 -0.319470 -1.069272 H 3.724682 0.561864 0.415750 H -0.764706 2.917638 0.381683 H -1.685319 1.719896 1.303322 H -2.400206 2.461942 -0.139487 Rotational constants (GHz): 1.7370200 0.6412900 0.5259200 Vibrational harmonic frequencies (cm-1): i400.6468 40.6250 48.7979 57.6891 104.2913 111.7679 147.5557 159.2537 214.7877 230.7139 255.6330 270.7998 341.5499 374.8402 428.9643 460.0328 502.7598 609.9193 736.5231 776.9702 808.7280 847.6051 883.5081 895.9030 907.4007 921.8213 950.7286 975.2857 1069.8324 1076.2080 1107.4371 1147.7376 1165.2985 1167.2126 1247.7768 1285.3109 1349.4947 1363.1902 1370.5743 1386.7438 1403.8957 1422.3322 1423.4560 1468.5190 1477.0923 1491.4530 1495.6312 1501.4141 1507.2324 1566.5294 1782.7070 2973.9766 3052.9276 3057.4057 3065.3749 3067.9862 3093.9510 3125.3634 3132.3381 3144.6783 3145.1210 3177.8968 3197.9177 Zero-point correction (Hartree): 0.185845 2-ONO2-3-hexoxyl_ts1.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26541436 Electronic state : 2-A Cartesian coordinates (Angs): C -0.983651 1.133480 -0.459576 C 0.961672 0.812540 0.137099 O -1.624453 -0.027596 -0.878659 C -1.598297 1.963380 0.616617 H -0.709655 1.640776 -1.375873 C 1.368298 -0.323926 -0.780866 O 1.398419 1.962244 -0.043390 H 0.631638 0.522347 1.147575 N -1.918017 -1.002014 0.090624 O -2.656453 -1.835119 -0.317652 O -1.390824 -0.896778 1.157374 C 2.852361 -0.651914 -0.582648 H 0.764579 -1.209670 -0.571910 H 1.192917 -0.020390 -1.814106 C 3.172830 -1.128415 0.829482 H 3.136258 -1.418512 -1.304720 H 3.433860 0.240868 -0.816348 H 4.218915 -1.418323 0.915751 H 2.987385 -0.344511 1.564244 H 2.561551 -1.991359 1.098913 H -0.969558 2.840232 0.753945 H -1.679539 1.433291 1.561096 H -2.595019 2.286483 0.305034 Rotational constants (GHz): 1.4906900 0.7093700 0.5661400 Vibrational harmonic frequencies (cm-1): i397.0988 35.3680 50.9142 54.1666 104.7629 115.0491 142.8329 163.5371 206.0759 223.0522 255.1422 275.0727 343.4602 370.3984 428.1631 455.7109 538.7373 609.0059 734.8454 757.5109 807.9128 864.1070 881.5086 886.8052 896.4354 925.1242 952.5022 984.6187 1068.4448 1072.8480 1118.6315 1142.1399 1158.0701 1168.8714 1257.0698 1286.3614 1351.3845 1362.9157 1369.2268 1387.5621 1404.5687 1417.4878 1423.7584 1468.4779 1478.6427 1493.0226 1494.2785 1504.3319 1509.6999 1572.2662 1782.8644 2982.0511 3057.3094 3058.5710 3062.2458 3070.6720 3104.4002 3116.6827 3129.9789 3136.9431 3143.0040 3177.2073 3198.3439 Zero-point correction (Hartree): 0.185883 2-ONO2-3-hexoxyl_ts1.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26607165 Electronic state : 2-A Cartesian coordinates (Angs): C -1.087766 0.963144 -0.638194 C 0.726648 1.092141 0.324717 O -1.465486 -0.343394 -0.930785 C -2.012370 1.834084 0.144090 H -0.717289 1.356484 -1.576261 C 1.474565 -0.079994 -0.272311 O 1.008706 2.260167 0.005751 H 0.266474 0.905330 1.309531 N -1.802485 -1.184758 0.142937 O -2.327602 -2.185509 -0.216242 O -1.508430 -0.821966 1.242509 C 2.868997 -0.160841 0.354271 H 0.938725 -1.013374 -0.088384 H 1.562203 0.063088 -1.351383 C 3.670935 -1.333812 -0.192123 H 3.387767 0.779186 0.162134 H 2.770780 -0.250499 1.438884 H 4.662430 -1.377929 0.256575 H 3.167465 -2.279656 0.011634 H 3.794148 -1.248476 -1.272351 H -1.559309 2.820824 0.206393 H -2.190460 1.461405 1.148678 H -2.969092 1.914214 -0.378558 Rotational constants (GHz): 1.3941200 0.6993400 0.5238600 Vibrational harmonic frequencies (cm-1): i400.0120 41.7133 53.6361 63.4290 99.3116 104.2670 132.6690 166.9291 200.4383 237.3861 248.9402 255.3357 337.1738 374.2649 392.1137 452.3432 535.9834 609.3268 735.4774 751.9219 808.2480 871.8717 883.3885 888.4127 900.8145 926.9174 959.7795 993.4217 1068.8511 1074.3848 1119.2568 1150.5556 1165.6798 1168.0198 1259.5963 1297.0447 1328.8233 1362.9200 1375.9189 1387.9085 1404.6380 1413.5020 1423.6072 1468.2848 1478.2977 1494.4578 1495.9161 1503.0656 1509.9302 1570.8573 1782.5907 2978.7263 3054.7294 3057.3459 3059.6666 3064.9253 3095.6679 3116.3686 3131.2929 3136.2336 3144.2101 3178.3389 3199.3920 Zero-point correction (Hartree): 0.185777 2-ONO2-3-hexoxyl_ts1.RStpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26244561 Electronic state : 2-A Cartesian coordinates (Angs): C 0.207481 -1.077326 0.239781 C 1.933446 -0.206417 -0.379294 O -0.726052 -0.545463 -0.648655 C 0.411022 -2.541918 0.096998 H 0.149348 -0.649832 1.233024 C 1.900170 1.231447 0.114882 O 2.746776 -1.014447 0.102407 H 1.592991 -0.347022 -1.424167 N -1.996650 -0.254030 -0.100155 O -2.694056 0.333132 -0.856576 O -2.204117 -0.627118 1.015255 C 0.754053 2.110860 -0.398036 H 1.945348 1.219693 1.205715 H 2.861313 1.631777 -0.218434 C -0.311475 2.382299 0.659978 H 1.154156 3.066233 -0.736320 H 0.300463 1.648648 -1.276707 H -1.176330 2.892544 0.238073 H -0.661549 1.465520 1.136112 H 0.094257 3.007274 1.456074 H 1.213961 -2.867780 0.751406 H 0.670379 -2.794321 -0.930709 H -0.516372 -3.057031 0.361712 Rotational constants (GHz): 1.3252400 0.9111700 0.6153700 Vibrational harmonic frequencies (cm-1): i458.0470 52.0800 59.1819 80.2139 96.2347 136.2747 175.8133 182.1512 216.0469 238.3425 265.8903 322.0459 350.7415 359.5068 393.7151 438.7873 530.1618 605.9093 700.2460 750.6876 796.5861 812.3156 848.5094 879.6042 913.7883 928.8769 961.4338 1001.1130 1063.7100 1099.1560 1115.7896 1143.1686 1150.4444 1166.5411 1241.0289 1288.5911 1337.6485 1353.8479 1367.4692 1385.2159 1404.7553 1416.4860 1428.9624 1468.9953 1471.0145 1477.3983 1501.7724 1508.3628 1520.7924 1555.7776 1782.3232 2915.4645 3052.9939 3056.4581 3067.2905 3074.3177 3100.3613 3104.0193 3126.8292 3132.3374 3142.5019 3178.7108 3194.7757 Zero-point correction (Hartree): 0.185651 2-ONO2-3-hexoxyl_ts1.RSttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26533045 Electronic state : 2-A Cartesian coordinates (Angs): C 0.318334 -1.203222 0.153273 C 1.811608 0.103049 -0.260139 O -0.751775 -0.750878 -0.609530 C 0.810929 -2.533120 -0.295792 H 0.206461 -1.010194 1.212287 C 1.575281 1.291521 0.656758 O 2.804383 -0.626472 -0.069598 H 1.417585 0.195708 -1.287933 N -1.933991 -0.406899 0.083111 O -2.711710 0.156546 -0.611531 O -2.008978 -0.718090 1.232813 C 0.223245 1.996732 0.596830 H 1.811670 0.971493 1.672627 H 2.354206 2.007495 0.372992 C -0.172094 2.472387 -0.798141 H -0.556110 1.361427 1.021609 H 0.274451 2.858712 1.263700 H -1.083316 3.067464 -0.760418 H 0.616820 3.091869 -1.228001 H -0.354893 1.641541 -1.478310 H 1.702130 -2.798810 0.264636 H 1.060713 -2.512379 -1.355801 H 0.029033 -3.278956 -0.133139 Rotational constants (GHz): 1.2778400 0.9427400 0.6395100 Vibrational harmonic frequencies (cm-1): i439.0164 41.3842 70.1340 79.0922 101.0724 154.6184 179.8648 209.1332 214.4122 236.0762 268.1906 318.7292 326.4616 375.5624 407.1878 436.5227 526.1884 601.7389 715.4543 733.6941 794.4008 835.3154 859.2127 885.0487 896.1461 931.8896 964.0735 982.5731 1057.0054 1099.9951 1118.8784 1136.3812 1147.1921 1173.5265 1253.8624 1287.6185 1341.0599 1353.1845 1374.3951 1384.0957 1403.8478 1420.0116 1427.5346 1465.5529 1469.4374 1478.2071 1501.6203 1508.1453 1518.5728 1551.7896 1784.7269 2947.7063 3042.0528 3056.5227 3063.6150 3075.2498 3099.3720 3107.7270 3132.2164 3132.7370 3144.8475 3181.1642 3205.7111 Zero-point correction (Hartree): 0.185875 2-ONO2-3-hexoxyl_ts1.RSttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26604384 Electronic state : 2-A Cartesian coordinates (Angs): C 0.994032 0.839336 0.264394 C -0.743842 1.627249 -0.409661 O 1.242296 -0.224725 -0.593658 C 2.003421 1.923699 0.126719 H 0.678050 0.533856 1.253278 C -1.844368 0.755347 0.168114 O -0.617780 2.806288 -0.028846 H -0.435055 1.363723 -1.439633 N 1.355344 -1.506105 -0.010906 O 1.374444 -2.367706 -0.824185 O 1.423928 -1.566263 1.179203 C -1.743896 -0.744542 -0.082121 H -1.937484 0.979319 1.232269 H -2.758787 1.131662 -0.303899 C -3.082495 -1.443071 0.125283 H -1.384372 -0.929015 -1.097950 H -1.015879 -1.184874 0.601693 H -2.995037 -2.519318 -0.014604 H -3.459978 -1.263652 1.132710 H -3.826085 -1.069268 -0.579141 H 1.715578 2.768944 0.744420 H 2.071313 2.256333 -0.908311 H 2.980108 1.546163 0.439028 Rotational constants (GHz): 1.0791300 0.9682100 0.5708600 Vibrational harmonic frequencies (cm-1): i434.7478 40.5190 67.4386 74.5056 104.2196 122.3218 150.6175 199.2739 213.6461 235.5107 241.4109 268.6184 331.4794 383.3478 405.4046 444.8555 513.1959 601.8651 717.4577 746.1837 797.4047 842.5918 864.7598 887.5902 922.4472 937.9492 968.8625 999.3011 1068.0885 1087.8719 1129.7826 1137.1117 1160.0885 1177.3195 1263.9134 1288.0128 1328.5657 1353.4865 1361.2228 1392.7072 1404.3986 1415.5843 1426.7928 1468.0090 1469.0506 1479.4104 1500.9100 1505.8017 1517.1969 1554.6327 1785.1877 2924.2116 3037.6711 3056.1235 3056.9304 3062.0506 3092.3892 3108.7265 3130.7285 3131.4046 3140.9171 3180.9139 3207.7044 Zero-point correction (Hartree): 0.185643 2-ONO2-3-hexoxyl_ts1.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26947421 Electronic state : 2-A Cartesian coordinates (Angs): C 0.416597 1.011047 0.427566 C -1.090340 0.810381 -0.886674 O 1.551820 0.612996 -0.260585 C 0.458638 2.466985 0.733639 H 0.101486 0.312582 1.190052 C -1.237439 -0.687233 -1.114897 O -1.993000 1.469501 -0.335837 H -0.442476 1.317352 -1.626384 N 2.041393 -0.685866 -0.006029 O 1.541929 -1.303330 0.884523 O 2.923411 -0.979387 -0.741818 C -2.298443 -1.349024 -0.244013 H -1.512309 -0.791117 -2.169382 H -0.273375 -1.191140 -1.015290 C -1.978860 -1.336490 1.246589 H -3.248381 -0.841348 -0.411860 H -2.421308 -2.378846 -0.582050 H -2.722093 -1.904725 1.804351 H -1.002417 -1.781809 1.445499 H -1.988258 -0.318007 1.634690 H -0.489150 2.763195 1.173298 H 0.620333 3.048040 -0.173805 H 1.274004 2.674665 1.429552 Rotational constants (GHz): 1.3658300 0.8205100 0.6404500 Vibrational harmonic frequencies (cm-1): i417.6843 40.5287 68.3280 81.1671 110.5055 130.4615 184.7257 208.1841 226.4547 253.1292 269.5493 312.3300 332.9270 360.4303 393.6011 433.1039 600.1327 654.1966 731.6898 775.7754 796.0416 808.9728 865.1899 881.1989 892.9251 931.8720 973.1273 997.3340 1056.2436 1071.4638 1131.1870 1134.8345 1142.8258 1184.4369 1245.2185 1299.1064 1354.0077 1355.3836 1372.9848 1388.4768 1405.3376 1410.3838 1426.1989 1465.5490 1472.9246 1483.0131 1487.2523 1504.7929 1524.0884 1563.2892 1786.7214 2923.1775 3049.5997 3059.9135 3061.9139 3074.7822 3095.3769 3112.9942 3131.0397 3131.5553 3138.1153 3180.6790 3226.8604 Zero-point correction (Hartree): 0.186276 2-ONO2-3-hexoxyl_ts1.RSttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26976766 Electronic state : 2-A Cartesian coordinates (Angs): C -0.768892 1.067050 -0.376677 C 0.931234 0.976942 0.729135 O -1.735160 0.345718 0.298742 C -1.108409 2.516289 -0.404596 H -0.407300 0.587189 -1.275391 C 1.175571 -0.511926 0.899682 O 1.667271 1.684521 0.018013 H 0.394591 1.445193 1.576280 N -1.898816 -1.007480 -0.075376 O -2.643487 -1.579647 0.649109 O -1.303717 -1.392854 -1.033640 C 1.851372 -1.179792 -0.294907 H 1.817415 -0.599267 1.784136 H 0.243069 -1.003428 1.182061 C 3.362633 -0.977364 -0.307839 H 1.621361 -2.245689 -0.281333 H 1.423761 -0.784405 -1.218459 H 3.813492 -1.451765 -1.178795 H 3.606649 0.082902 -0.328956 H 3.815564 -1.416171 0.582688 H -0.253132 3.067906 -0.784436 H -1.351851 2.876242 0.594338 H -1.972222 2.684555 -1.051092 Rotational constants (GHz): 1.3938600 0.8054000 0.5829200 Vibrational harmonic frequencies (cm-1): i401.7979 42.8372 68.9430 82.0748 99.3685 119.0520 188.2575 200.9568 213.1281 225.3915 256.2004 299.1272 341.4285 354.3278 411.7465 435.3931 596.0795 635.8052 733.7282 774.5736 796.0603 848.8491 856.2440 883.8782 892.5733 933.1631 973.2156 989.4703 1051.8268 1078.2134 1117.3168 1144.3991 1146.6156 1188.2477 1233.2266 1296.3351 1352.6763 1361.2411 1365.9383 1381.6079 1404.8533 1412.3999 1424.4251 1479.9025 1481.6907 1484.3412 1486.0874 1503.9519 1514.7561 1573.1048 1789.4722 2922.1151 3036.4754 3060.9144 3061.6812 3069.6349 3100.9385 3105.7481 3127.8162 3130.1586 3154.4864 3178.9838 3218.5689 Zero-point correction (Hartree): 0.186108 2-ONO2-3-hexoxyl_ts1.RSttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43208286 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32426253 T1 diagnostic: 0.026768 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26436574 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29623889 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28553969 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31196052 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09034307 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06599565 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27132807 Electronic state : 2-A Cartesian coordinates (Angs): C 1.178582 -0.720520 -0.396846 C -0.335354 -1.535282 0.685610 O 1.636641 0.370048 0.319608 C 2.207723 -1.794368 -0.449018 H 0.630468 -0.463026 -1.292321 C -1.333155 -0.401795 0.824516 O -0.585361 -2.534731 -0.010644 H 0.359464 -1.638242 1.540828 N 1.093281 1.629498 -0.014666 O 1.431821 2.474368 0.745756 O 0.397521 1.694416 -0.981216 C -2.206149 -0.184093 -0.401443 H -1.963751 -0.672370 1.679390 H -0.825399 0.516754 1.129552 C -3.143852 1.002074 -0.222276 H -1.575440 -0.021696 -1.277484 H -2.769231 -1.096273 -0.596018 H -3.782970 1.137341 -1.093533 H -3.787629 0.863052 0.647497 H -2.578556 1.923765 -0.075394 H 1.757120 -2.689373 -0.868469 H 2.584065 -2.018468 0.548460 H 3.047142 -1.476854 -1.071132 Rotational constants (GHz): 1.1266000 0.9811600 0.5998900 Vibrational harmonic frequencies (cm-1): i405.4644 38.1763 63.8952 72.4857 109.0159 131.9697 183.0426 200.5918 210.0788 230.2718 256.6043 285.3258 331.1858 364.3006 370.8352 430.3197 598.1588 663.7779 734.0336 741.3296 796.0001 842.3748 868.7427 883.7214 893.7031 941.8028 976.3315 984.1002 1057.5419 1070.6961 1128.2594 1144.5440 1146.9213 1187.3744 1245.8161 1304.6783 1323.9670 1349.0901 1361.0668 1395.9467 1404.8148 1415.6948 1422.8031 1478.3122 1479.7844 1484.8663 1492.5376 1505.1260 1509.5940 1572.0278 1787.4297 2922.0350 3036.5055 3056.5365 3060.3979 3077.8258 3083.8752 3109.4268 3129.4996 3130.5835 3136.4547 3178.6682 3220.9742 Zero-point correction (Hartree): 0.185930 2-ONO2-3-hexoxyl_ts1.RStttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27000077 Electronic state : 2-A Cartesian coordinates (Angs): C 0.978728 1.115580 0.210115 C -0.985085 0.780810 -0.285787 O 1.749045 0.225644 -0.512105 C 1.221429 2.516203 -0.229314 H 0.905410 0.887822 1.264169 C -1.146649 -0.703359 -0.037810 O -1.526125 1.628611 0.442709 H -0.769518 1.040129 -1.341688 N 2.067002 -0.998638 0.119324 O 2.595609 -1.755603 -0.625402 O 1.787770 -1.116145 1.271812 C -2.511208 -1.170008 -0.566895 H -0.363786 -1.253607 -0.562919 H -1.069407 -0.902489 1.032342 C -3.687350 -0.638036 0.240489 H -2.608045 -0.869256 -1.613651 H -2.520670 -2.260915 -0.559866 H -4.630035 -1.004857 -0.163951 H -3.616029 -0.960519 1.279842 H -3.711163 0.450552 0.236872 H 0.465558 3.156507 0.217365 H 1.165435 2.597030 -1.314140 H 2.213661 2.842881 0.089446 Rotational constants (GHz): 1.4647600 0.6924600 0.5266600 Vibrational harmonic frequencies (cm-1): i380.2428 41.6396 55.3099 62.8341 89.9985 118.4357 147.4762 187.5084 210.5899 230.4868 255.9169 278.3394 329.7243 361.6030 426.5971 453.3328 510.5500 600.6854 732.9726 781.0757 795.0278 858.4406 876.9825 891.1242 911.3628 941.5218 972.9814 984.6973 1072.9109 1076.2082 1108.7772 1147.2985 1159.5082 1188.1535 1250.5742 1286.3568 1349.5444 1352.3931 1369.9881 1381.7689 1404.9760 1422.2641 1424.7416 1471.6371 1480.2184 1484.6107 1492.7207 1502.0456 1508.9098 1579.2817 1791.1222 2911.5015 3051.5724 3060.0271 3064.5773 3065.6148 3094.9731 3123.3033 3129.7784 3132.3070 3147.3612 3175.9184 3220.9484 Zero-point correction (Hartree): 0.185878 2-ONO2-3-hexoxyl_ts1.RStttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26970188 Electronic state : 2-A Cartesian coordinates (Angs): C 1.023019 1.121560 0.118004 C -1.010975 0.859480 -0.010856 O 1.599675 0.124904 -0.644205 C 1.250718 2.462883 -0.482560 H 1.126990 0.984052 1.185145 C -1.181308 -0.569053 0.470299 O -1.408020 1.813554 0.675221 H -0.934452 0.983312 -1.107924 N 1.965290 -1.062938 0.029986 O 2.286161 -1.918832 -0.725624 O 1.921281 -1.059567 1.220792 C -2.667232 -0.947184 0.469847 H -0.633912 -1.252794 -0.184425 H -0.782593 -0.651357 1.481787 C -3.298152 -0.897948 -0.916896 H -2.767384 -1.950404 0.885741 H -3.190899 -0.266637 1.142369 H -4.332224 -1.237803 -0.886735 H -3.297632 0.115965 -1.317859 H -2.755826 -1.536263 -1.616505 H 0.615581 3.183483 0.025771 H 1.008361 2.457637 -1.544489 H 2.297761 2.752479 -0.369268 Rotational constants (GHz): 1.3332200 0.7308700 0.5539700 Vibrational harmonic frequencies (cm-1): i379.1103 41.0582 50.3360 67.0171 79.9166 108.9433 144.6219 188.7297 212.2831 216.9568 256.1286 275.7327 322.4772 366.3101 425.6273 449.1791 540.7224 600.3079 731.7881 758.6294 795.3454 869.8373 872.2483 889.7332 891.2728 944.8586 972.8479 990.4465 1068.2998 1073.2505 1121.4651 1143.0237 1149.8565 1187.2876 1257.8272 1285.7238 1349.6285 1350.6283 1368.4540 1381.9272 1405.3959 1416.7266 1423.4844 1473.0314 1479.6709 1484.9094 1492.5716 1503.8774 1510.5446 1585.2272 1791.8882 2925.1025 3052.5721 3058.5241 3059.0893 3071.7104 3106.1945 3119.2532 3129.5547 3130.3616 3138.3705 3174.5093 3219.1415 Zero-point correction (Hartree): 0.185790 2-ONO2-3-hexoxyl_ts1.RStttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27043816 Electronic state : 2-A Cartesian coordinates (Angs): C 1.323974 0.899148 0.201502 C -0.644412 1.304830 -0.226063 O 1.681301 -0.206971 -0.543881 C 2.046171 2.115825 -0.257460 H 1.210515 0.706717 1.259067 C -1.329387 -0.010561 0.076800 O -0.821796 2.300814 0.491579 H -0.376896 1.450297 -1.291335 N 1.546197 -1.467338 0.082138 O 1.717572 -2.359802 -0.680107 O 1.298207 -1.482866 1.247558 C -2.811171 0.098454 -0.293586 H -0.877259 -0.820503 -0.501592 H -1.229319 -0.235326 1.140000 C -3.558183 -1.203183 -0.038248 H -3.250151 0.911483 0.285875 H -2.899670 0.378475 -1.346262 H -4.611772 -1.111719 -0.298811 H -3.135672 -2.018083 -0.627346 H -3.494610 -1.485450 1.013133 H 1.592775 2.985851 0.210006 H 1.984583 2.217295 -1.340224 H 3.099871 2.055851 0.023666 Rotational constants (GHz): 1.1991900 0.7802600 0.5259000 Vibrational harmonic frequencies (cm-1): i383.1908 35.9906 59.3234 79.3451 94.8507 101.4143 120.9646 194.4218 207.0089 227.7643 253.6769 262.7975 325.8213 347.3691 414.2521 426.5995 540.8312 600.1649 732.6599 759.3117 795.3310 873.0955 878.4571 890.7553 896.8353 948.2031 976.3366 995.5500 1068.2404 1076.2639 1120.6370 1146.2919 1161.2257 1188.0765 1261.6115 1296.0989 1331.1571 1345.7740 1368.6371 1382.1408 1404.8253 1414.8895 1422.0097 1472.8030 1480.6578 1484.7187 1497.0552 1504.0289 1510.9336 1583.3097 1790.9345 2914.0406 3051.5137 3057.9584 3059.0641 3060.9617 3096.8158 3117.4712 3129.8307 3131.0973 3136.4256 3173.9990 3219.4930 Zero-point correction (Hartree): 0.185671 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-3-hexoxyl_ts2.RStptp 6.977e+43 0.00 0.00 6.977e+43 19.3 2-ONO2-3-hexoxyl_ts2.RStptt 2.707e+44 0.83 0.83 6.657e+43 18.4 2-ONO2-3-hexoxyl_ts2.RStptm 1.059e+44 0.52 0.52 4.428e+43 12.2 2-ONO2-3-hexoxyl_ts2.RStttp 8.234e+43 0.53 0.53 3.382e+43 9.34 2-ONO2-3-hexoxyl_ts2.RStppt 8.388e+43 0.86 0.86 1.958e+43 5.41 2-ONO2-3-hexoxyl_ts2.RStppp 3.411e+43 0.38 0.38 1.804e+43 4.98 2-ONO2-3-hexoxyl_ts2.RSmttp 7.747e+43 0.91 0.91 1.676e+43 4.63 2-ONO2-3-hexoxyl_ts2.RStttm 8.162e+43 1.05 1.05 1.378e+43 3.8 2-ONO2-3-hexoxyl_ts2.RStttt 1.301e+44 1.44 1.44 1.151e+43 3.18 2-ONO2-3-hexoxyl_ts2.RSmttt 1.649e+44 1.77 1.77 8.346e+42 2.3 2-ONO2-3-hexoxyl_ts2.RSttpt 1.151e+44 1.58 1.58 8.028e+42 2.22 2-ONO2-3-hexoxyl_ts2.RSmttm 7.792e+43 1.38 1.38 7.529e+42 2.08 2-ONO2-3-hexoxyl_ts2.RSttpm 5.154e+43 1.15 1.15 7.372e+42 2.04 2-ONO2-3-hexoxyl_ts2.RStppm 3.631e+43 1.15 1.15 5.237e+42 1.45 2-ONO2-3-hexoxyl_ts2.RSmptp 6.548e+43 1.58 1.58 4.560e+42 1.26 2-ONO2-3-hexoxyl_ts2.RStpmt 1.154e+44 2.05 2.05 3.606e+42 0.995 2-ONO2-3-hexoxyl_ts2.RStpmm 3.833e+43 1.46 1.46 3.264e+42 0.901 2-ONO2-3-hexoxyl_ts2.RSmptt 1.739e+44 2.52 2.52 2.472e+42 0.682 2-ONO2-3-hexoxyl_ts2.RSmptm 8.438e+43 2.10 2.10 2.426e+42 0.67 2-ONO2-3-hexoxyl_ts2.RSpttp 2.710e+43 1.48 1.48 2.236e+42 0.617 2-ONO2-3-hexoxyl_ts2.RStmtp 8.512e+43 2.33 2.33 1.659e+42 0.458 2-ONO2-3-hexoxyl_ts2.RSpptp 5.071e+43 2.12 2.12 1.417e+42 0.391 2-ONO2-3-hexoxyl_ts2.RSmtmt 1.116e+44 2.61 2.61 1.363e+42 0.376 2-ONO2-3-hexoxyl_ts2.RSpttm 4.277e+43 2.10 2.10 1.233e+42 0.34 2-ONO2-3-hexoxyl_ts2.RSpttt 5.959e+43 2.51 2.51 8.598e+41 0.237 2-ONO2-3-hexoxyl_ts2.RStmtt 2.003e+44 3.28 3.28 7.858e+41 0.217 2-ONO2-3-hexoxyl_ts2.RStmtm 1.037e+44 2.90 2.90 7.718e+41 0.213 2-ONO2-3-hexoxyl_ts2.RSpptt 1.399e+44 3.15 3.15 6.863e+41 0.189 2-ONO2-3-hexoxyl_ts2.RSpptm 7.159e+43 2.79 2.79 6.492e+41 0.179 2-ONO2-3-hexoxyl_ts2.RSmmpm 1.228e+44 3.20 3.20 5.481e+41 0.151 2-ONO2-3-hexoxyl_ts2.RSmpmt 1.552e+44 3.40 3.40 4.999e+41 0.138 2-ONO2-3-hexoxyl_ts2.RSmtmm 3.001e+43 2.71 2.71 3.109e+41 0.0858 2-ONO2-3-hexoxyl_ts2.RSmtmp 8.465e+43 3.34 3.34 3.023e+41 0.0835 2-ONO2-3-hexoxyl_ts2.RStmpp 4.369e+43 2.99 2.99 2.804e+41 0.0774 2-ONO2-3-hexoxyl_ts2.RStmpt 7.620e+43 3.33 3.33 2.744e+41 0.0757 2-ONO2-3-hexoxyl_ts2.RSptpt 3.289e+43 2.85 2.85 2.664e+41 0.0735 2-ONO2-3-hexoxyl_ts2.RSptpp 1.384e+43 2.34 2.34 2.660e+41 0.0734 2-ONO2-3-hexoxyl_ts2.RSmmpp 6.533e+43 3.38 3.38 2.165e+41 0.0598 2-ONO2-3-hexoxyl_ts2.RSpppt 8.431e+43 3.94 3.94 1.089e+41 0.0301 2-ONO2-3-hexoxyl_ts2.RStmmt 8.999e+43 4.12 4.12 8.531e+40 0.0235 2-ONO2-3-hexoxyl_ts2.RSmpmp 5.769e+43 3.90 3.90 7.982e+40 0.022 2-ONO2-3-hexoxyl_ts2.RSpppp 2.878e+43 3.49 3.49 7.950e+40 0.0219 2-ONO2-3-hexoxyl_ts2.RSptmm 4.785e+43 3.84 3.84 7.324e+40 0.0202 2-ONO2-3-hexoxyl_ts2.RSmmmm 3.548e+43 3.83 3.83 5.524e+40 0.0152 2-ONO2-3-hexoxyl_ts2.RSptmt 5.533e+43 4.12 4.12 5.258e+40 0.0145 2-ONO2-3-hexoxyl_ts2.RStmpm 4.939e+43 4.07 4.07 5.114e+40 0.0141 2-ONO2-3-hexoxyl_ts2.RSptpm 2.372e+43 3.78 3.78 3.999e+40 0.011 2-ONO2-3-hexoxyl_ts2.RStmmm 2.488e+43 4.02 4.02 2.780e+40 0.00768 2-ONO2-3-hexoxyl_ts2.RSpppm 4.514e+43 4.69 4.69 1.644e+40 0.00454 2-ONO2-3-hexoxyl_ts2.RStmmp 2.839e+43 5.01 5.01 5.997e+39 0.00166 2-ONO2-3-hexoxyl_ts2.RSpmtp 1.387e+43 4.90 4.90 3.541e+39 0.000977 2-ONO2-3-hexoxyl_ts2.RSpmmt 3.315e+43 5.67 5.67 2.297e+39 0.000634 2-ONO2-3-hexoxyl_ts2.RSpmmm 1.420e+43 7.89 7.89 2.329e+37 6.43e-06 Total 3.623e+44 100 2-ONO2-3-hexoxyl_ts2.RSmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26204186 Electronic state : 2-A Cartesian coordinates (Angs): C 0.458653 0.909306 0.659724 C -0.409120 1.183416 -0.575817 O 0.758269 -0.500089 0.811287 C 1.677299 1.808853 0.743458 H -0.149309 1.064683 1.551739 C -2.318021 0.658341 0.105854 O -0.597887 2.350291 -0.921322 H -0.496545 0.356594 -1.296868 N 1.539032 -1.084069 -0.167183 O 1.793906 -2.224026 0.062816 O 1.854456 -0.416526 -1.112199 C -2.341849 -0.729438 0.655736 H -2.416034 1.480202 0.804907 H -2.818580 0.827233 -0.840124 C -2.095289 -1.820433 -0.378886 H -1.642480 -0.827382 1.487882 H -3.338648 -0.871603 1.094999 H -2.244533 -2.807351 0.054678 H -2.776341 -1.713549 -1.223790 H -1.076280 -1.784414 -0.762978 H 1.325474 2.834682 0.826930 H 2.300898 1.732505 -0.141481 H 2.259162 1.559417 1.629311 Rotational constants (GHz): 1.2098700 0.9795700 0.6554500 Vibrational harmonic frequencies (cm-1): i450.7023 35.4596 56.7719 86.6722 115.4764 139.2567 161.6032 187.4685 195.6541 236.0727 283.5671 290.3340 335.8358 390.6876 423.8613 451.9890 525.1635 655.4931 686.1449 754.0196 766.2877 818.9431 841.7821 896.0341 901.3558 931.0451 933.3294 971.8162 1001.8736 1079.7329 1100.9920 1112.3948 1136.0969 1164.7906 1191.1747 1278.7322 1321.6592 1354.2984 1372.6124 1379.0315 1405.8622 1410.1213 1420.0926 1468.6710 1475.7072 1489.2766 1502.4375 1505.5563 1507.6902 1596.3083 1753.6648 2994.6289 3000.9547 3068.9727 3087.6988 3089.8759 3098.9782 3136.2081 3136.9457 3147.6027 3163.7106 3186.6283 3229.0945 Zero-point correction (Hartree): 0.185539 2-ONO2-3-hexoxyl_ts2.RSmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26268015 Electronic state : 2-A Cartesian coordinates (Angs): C -0.707808 0.939223 -0.608808 C 0.550051 0.765448 0.247213 O -1.412583 -0.304628 -0.843614 C -1.598503 2.067270 -0.118760 H -0.382940 1.169309 -1.623602 C 1.682211 -0.465929 -1.036694 O 1.273170 1.750293 0.406724 H 0.548941 -0.062644 0.972141 N -2.024588 -0.901313 0.241853 O -2.672353 -1.853559 -0.056987 O -1.839266 -0.426492 1.327711 C 2.619065 -1.256372 -0.188508 H 0.852674 -0.991815 -1.495498 H 2.105615 0.337006 -1.629102 C 3.602141 -0.405759 0.608200 H 2.053313 -1.914614 0.474354 H 3.175608 -1.923977 -0.859531 H 4.311021 -1.035873 1.142387 H 4.162333 0.254524 -0.054295 H 3.080640 0.223493 1.326958 H -1.027584 2.990192 -0.194780 H -1.901848 1.931939 0.914548 H -2.480345 2.143448 -0.753087 Rotational constants (GHz): 1.5823500 0.6711700 0.5541700 Vibrational harmonic frequencies (cm-1): i429.0903 26.3499 48.5402 58.4800 94.0017 118.9993 154.9153 184.1102 195.7858 242.2839 266.8622 277.8725 350.2726 391.3989 421.2490 443.4163 497.4301 651.9943 663.3385 758.0843 764.4188 820.4050 858.9522 887.1984 908.5393 927.9778 935.9108 962.6411 999.6464 1085.0463 1098.1275 1113.8418 1143.1856 1161.5624 1198.7687 1278.0745 1318.1041 1351.6530 1370.6787 1379.7863 1404.3728 1411.8222 1421.4467 1468.4516 1476.3251 1490.4699 1500.5897 1504.6464 1509.0508 1597.8076 1756.6023 2997.1603 3004.9075 3070.0738 3076.9589 3086.0824 3104.8374 3127.2967 3139.6730 3154.3394 3161.2020 3185.3259 3226.7411 Zero-point correction (Hartree): 0.185183 2-ONO2-3-hexoxyl_ts2.RSmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26259863 Electronic state : 2-A Cartesian coordinates (Angs): C 0.398868 0.613011 0.615434 C -0.462218 0.525197 -0.647844 O 1.316419 -0.499957 0.749329 C 1.049717 1.974485 0.786697 H -0.247168 0.429512 1.473946 C -1.566235 -1.206537 -0.229924 O -1.334982 1.382426 -0.809149 H -0.021863 -0.004475 -1.503699 N 2.358329 -0.576534 -0.156120 O 3.125969 -1.450225 0.094555 O 2.374682 0.203320 -1.067096 C -2.712602 -0.821618 0.643927 H -1.801511 -1.487885 -1.249495 H -0.740064 -1.750893 0.213769 C -3.897310 -0.252892 -0.124992 H -3.019169 -1.716602 1.198683 H -2.382029 -0.109552 1.405390 H -4.713353 0.001291 0.549414 H -3.600622 0.644270 -0.664937 H -4.270489 -0.981566 -0.845469 H 0.251825 2.705422 0.899297 H 1.654239 2.251852 -0.070938 H 1.663885 1.979964 1.685971 Rotational constants (GHz): 1.9760100 0.5941700 0.5287300 Vibrational harmonic frequencies (cm-1): i449.1089 36.1639 51.9598 61.9159 107.4580 125.1452 166.6816 184.8921 191.9499 247.2216 260.2370 280.0005 361.6608 393.0298 417.5447 446.1091 508.7900 650.8351 662.1100 741.5908 765.0970 819.7286 851.4289 900.5188 904.7208 931.7665 947.3260 970.6180 1000.2559 1083.4145 1101.9408 1111.3465 1143.2513 1162.2798 1190.3253 1282.0900 1320.6824 1352.5744 1369.1618 1384.6227 1406.7937 1411.4794 1415.9578 1456.7994 1473.4722 1491.5559 1502.2807 1510.0619 1512.9424 1593.8846 1756.5670 3012.7849 3020.9062 3061.3869 3068.3737 3086.5457 3109.3948 3129.6495 3135.8674 3154.7874 3161.2574 3187.1564 3225.5480 Zero-point correction (Hartree): 0.185383 2-ONO2-3-hexoxyl_ts2.RSmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26174647 Electronic state : 2-A Cartesian coordinates (Angs): C 0.198338 0.287855 0.239524 C -0.659925 1.341117 -0.469843 O 1.513239 0.571875 -0.303386 C 0.195294 0.424135 1.741727 H -0.078774 -0.708895 -0.092487 C -2.580350 0.490123 -0.312178 O -0.857913 2.443328 0.038122 H -0.708382 1.205724 -1.563511 N 2.415081 -0.475726 -0.243840 O 3.492515 -0.186901 -0.656593 O 2.030531 -1.524501 0.194690 C -2.591219 -0.922574 -0.806574 H -2.727826 0.660043 0.747600 H -3.016456 1.253075 -0.942126 C -2.496894 -1.963220 0.303906 H -3.517638 -1.073766 -1.370042 H -1.793631 -1.070730 -1.542712 H -2.506817 -2.972547 -0.103401 H -1.584843 -1.849996 0.890165 H -3.340959 -1.865964 0.986587 H -0.806706 0.235631 2.126272 H 0.480371 1.436582 2.017757 H 0.877645 -0.294096 2.190750 Rotational constants (GHz): 1.5206100 0.6573300 0.5404500 Vibrational harmonic frequencies (cm-1): i448.0552 41.9351 62.3614 78.1914 98.6632 106.5751 164.9747 174.0950 207.2803 219.5035 264.8001 284.2968 320.9666 366.8146 411.4579 418.2301 601.6067 628.7024 690.9097 752.1621 764.4459 818.6762 864.3088 887.8057 914.2810 928.4248 949.9044 972.2589 989.6280 1075.5472 1087.7476 1102.4701 1115.7615 1167.8149 1170.1883 1279.9548 1356.8830 1360.4393 1367.9060 1377.3174 1411.0838 1418.5059 1429.9478 1473.5416 1476.7386 1488.8951 1494.1585 1503.3831 1511.6051 1600.5905 1757.3447 2969.2418 3030.2330 3049.5130 3068.9679 3082.2210 3134.1133 3144.8554 3147.5924 3150.5979 3156.4731 3174.5882 3241.9614 Zero-point correction (Hartree): 0.185355 2-ONO2-3-hexoxyl_ts2.RSmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26243309 Electronic state : 2-A Cartesian coordinates (Angs): C 0.443794 0.458520 0.295882 C -0.530400 1.150979 -0.669829 O 1.584420 0.207141 -0.562064 C 0.826301 1.327804 1.467611 H 0.051841 -0.506440 0.608789 C -2.361943 0.429888 0.125866 O -0.700007 2.366414 -0.633592 H -0.725556 0.577481 -1.590841 N 2.431416 -0.803740 -0.143500 O 3.377216 -0.941658 -0.851520 O 2.132198 -1.414034 0.845019 C -2.578792 -0.945585 -0.410683 H -2.109102 0.529108 1.175888 H -2.988855 1.224073 -0.256970 C -3.840766 -1.571567 0.198975 H -2.680814 -0.909737 -1.495951 H -1.722016 -1.584985 -0.187884 H -4.000313 -2.572136 -0.200599 H -3.751789 -1.646837 1.282183 H -4.719711 -0.969125 -0.027242 H -0.062242 1.567480 2.050477 H 1.251157 2.262062 1.108646 H 1.537710 0.812103 2.108318 Rotational constants (GHz): 1.4915400 0.5672000 0.4792600 Vibrational harmonic frequencies (cm-1): i401.7848 32.0182 54.8613 63.2935 89.9182 100.0300 147.4257 158.5111 201.8147 228.7666 252.9653 271.0878 304.6594 374.1528 418.7857 426.0118 603.7637 622.9984 685.2343 751.6952 760.8089 818.5696 864.3954 888.6946 914.6909 919.1774 924.2192 968.5823 993.9946 1047.4870 1085.5788 1106.6031 1123.0969 1168.3803 1211.8333 1317.5062 1337.5778 1350.4398 1357.7003 1374.7995 1405.0974 1412.7649 1422.4426 1477.6755 1486.7570 1493.1265 1493.7710 1500.6568 1511.7080 1611.7662 1758.2902 2978.3634 3061.8885 3066.7793 3084.7199 3103.9258 3131.1085 3136.0246 3142.1609 3142.6633 3157.6715 3176.2040 3235.1332 Zero-point correction (Hartree): 0.185244 2-ONO2-3-hexoxyl_ts2.RSmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26439659 Electronic state : 2-A Cartesian coordinates (Angs): C 0.520850 0.141656 0.245342 C -0.651195 -0.042765 -0.729288 O 1.661057 0.049158 -0.644623 C 0.491792 1.473402 0.953403 H 0.575472 -0.695584 0.937924 C -2.000584 -1.003438 0.592803 O -1.292540 0.920578 -1.142064 H -0.601984 -0.974614 -1.316350 N 2.861325 -0.280736 -0.039684 O 3.776101 -0.297974 -0.799736 O 2.851920 -0.510936 1.137415 C -3.334470 -0.940212 -0.068196 H -1.483125 -1.955576 0.613160 H -1.842218 -0.378982 1.465557 C -4.058249 0.378950 0.163461 H -3.217092 -1.126590 -1.139236 H -3.938164 -1.772907 0.311985 H -5.026734 0.384526 -0.333510 H -4.225664 0.542041 1.228879 H -3.467561 1.206678 -0.225175 H -0.416903 1.552498 1.549103 H 0.481950 2.277109 0.221097 H 1.351578 1.574387 1.611267 Rotational constants (GHz): 2.7002400 0.4554300 0.4511000 Vibrational harmonic frequencies (cm-1): i434.7519 32.7373 49.6371 76.0531 97.1921 130.5773 146.1522 184.5248 201.2200 214.6630 262.8043 273.4456 316.6563 382.1362 418.2035 426.1283 609.2293 610.4700 683.7554 742.4639 753.9519 818.5809 880.6587 904.4987 911.4605 924.6707 947.6275 956.1595 974.3050 1074.8432 1090.6756 1109.3929 1112.1124 1167.4918 1186.7943 1280.5560 1351.5170 1359.8792 1369.0429 1377.2352 1412.8286 1415.6118 1423.2422 1459.3258 1469.2030 1487.5274 1493.0343 1502.9448 1511.6334 1612.5002 1758.9454 2976.7831 3021.9072 3063.4813 3069.5073 3085.4331 3123.0719 3126.4425 3135.6101 3153.6642 3158.2114 3176.7347 3220.8685 Zero-point correction (Hartree): 0.185142 2-ONO2-3-hexoxyl_ts2.RSmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26540653 Electronic state : 2-A Cartesian coordinates (Angs): C 0.544048 0.443115 0.071106 C -0.746302 -0.120994 -0.539266 O 1.548764 -0.427048 -0.507171 C 0.794039 1.882763 -0.303777 H 0.554421 0.286774 1.147878 C -2.070974 0.311306 1.062455 O -1.301119 0.431452 -1.485410 H -0.891793 -1.197741 -0.349962 N 2.747605 -0.490002 0.181167 O 3.556708 -1.177254 -0.355434 O 2.838822 0.124714 1.207076 C -3.438256 0.163781 0.494249 H -1.722449 -0.453132 1.749504 H -1.715685 1.313057 1.272718 C -3.741261 -1.243430 -0.006755 H -4.152059 0.437357 1.281510 H -3.570655 0.886989 -0.310637 H -4.786005 -1.334011 -0.297877 H -3.130965 -1.474836 -0.878875 H -3.541895 -1.986732 0.766721 H -0.013955 2.506964 0.075734 H 0.811761 1.981463 -1.386510 H 1.732879 2.229702 0.121080 Rotational constants (GHz): 2.2806100 0.4751900 0.4636200 Vibrational harmonic frequencies (cm-1): i418.2294 41.5024 63.3672 75.7382 95.5896 101.9618 142.2745 191.6958 206.1209 220.8373 265.9131 283.7772 315.1510 401.0146 418.8028 426.0284 607.4540 614.5621 685.7241 745.1392 754.8346 818.6497 880.8710 892.3083 918.2297 923.2438 931.5470 956.9101 975.8999 1075.7014 1091.8594 1110.0284 1111.7250 1167.3356 1197.4627 1282.9643 1354.1864 1359.3791 1373.0196 1381.3738 1412.2434 1413.6438 1424.2484 1458.7659 1470.5541 1487.8167 1493.7921 1500.3243 1516.3511 1619.4916 1758.3124 2974.9485 3015.1363 3063.1093 3085.1300 3104.6495 3122.0970 3125.7449 3135.2336 3147.0446 3157.6833 3176.6781 3221.7004 Zero-point correction (Hartree): 0.185317 2-ONO2-3-hexoxyl_ts2.RSmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26369205 Electronic state : 2-A Cartesian coordinates (Angs): C 0.602563 0.159802 0.327470 C -0.551888 0.610130 -0.580060 O 1.738323 0.268081 -0.566453 C 0.778948 1.042299 1.537907 H 0.492057 -0.889354 0.592984 C -2.097677 -0.591667 0.238645 O -1.029003 1.737276 -0.491454 H -0.632990 0.034017 -1.517227 N 2.843063 -0.489090 -0.217937 O 3.765500 -0.331730 -0.952273 O 2.755703 -1.199556 0.744476 C -3.342266 -0.118374 -0.427705 H -1.711250 -1.566352 -0.040002 H -1.954282 -0.325837 1.280086 C -4.561971 -0.904466 0.068128 H -3.473762 0.944588 -0.229893 H -3.248241 -0.233093 -1.509120 H -5.467203 -0.549368 -0.422429 H -4.456778 -1.968530 -0.142681 H -4.690089 -0.784953 1.143721 H -0.116754 0.999272 2.156247 H 0.918976 2.073551 1.222998 H 1.628432 0.710768 2.130197 Rotational constants (GHz): 2.3766700 0.4320500 0.4187600 Vibrational harmonic frequencies (cm-1): i403.9424 35.1090 55.7037 66.5797 77.7466 97.8087 116.6456 181.3334 199.3852 213.9971 246.4946 272.7849 310.7928 354.0876 417.3495 433.6500 600.9473 608.3057 683.8569 753.2082 760.0116 818.4919 879.3847 900.1054 914.5612 921.8359 925.6164 960.6645 979.0338 1053.5133 1084.5119 1106.7002 1126.5376 1167.6216 1212.5121 1315.6756 1336.1430 1351.2550 1357.7517 1375.2992 1404.9632 1412.5412 1422.5635 1472.3881 1487.0367 1492.0800 1493.3932 1501.4947 1512.0068 1620.3200 1758.2633 2973.9963 3063.9248 3072.5379 3086.1213 3118.2481 3121.9448 3127.5211 3139.9232 3141.2918 3159.2326 3176.7871 3218.9840 Zero-point correction (Hartree): 0.185102 2-ONO2-3-hexoxyl_ts2.RSmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26398359 Electronic state : 2-A Cartesian coordinates (Angs): C 0.229352 -0.609681 -0.513952 C -0.395552 -0.673425 0.888174 O 1.673700 -0.549735 -0.349022 C -0.005650 -1.864240 -1.319588 H -0.079765 0.286841 -1.045111 C -2.468769 -0.427980 0.400883 O -0.426350 -1.738162 1.500834 H -0.434571 0.285659 1.426024 N 2.179807 0.673807 0.029941 O 3.362726 0.677757 0.148603 O 1.404390 1.579581 0.189581 C -2.680663 0.678170 -0.576530 H -2.635496 -1.445912 0.074246 H -2.753587 -0.243181 1.429326 C -2.188320 2.037442 -0.090597 H -2.239667 0.425017 -1.543277 H -3.762300 0.732934 -0.760949 H -2.462752 2.823707 -0.791398 H -2.629437 2.279035 0.876994 H -1.104462 2.052789 0.023201 H -1.061750 -1.938680 -1.574155 H 0.272825 -2.738178 -0.735716 H 0.574192 -1.833925 -2.239086 Rotational constants (GHz): 1.4579700 0.7321500 0.5976900 Vibrational harmonic frequencies (cm-1): i395.0473 47.0783 70.7848 82.4923 99.1010 128.1695 159.0408 200.9269 228.7240 233.5408 268.6561 289.8279 301.2088 385.3398 399.1500 443.1826 603.9399 645.0584 696.3701 751.9609 760.6086 820.5064 848.9070 888.8450 898.5507 926.4495 933.4267 973.9058 985.2512 1046.9982 1084.6531 1106.3901 1115.0864 1187.7456 1193.6063 1275.7361 1349.1428 1359.1600 1370.5152 1386.0136 1407.3305 1421.1109 1424.0375 1473.0996 1477.2088 1490.9562 1497.8580 1507.1240 1514.1105 1608.5536 1752.3171 2999.9908 3004.0713 3068.0902 3077.5690 3085.9379 3137.6892 3143.1256 3147.5043 3148.3844 3160.2236 3176.1420 3240.6881 Zero-point correction (Hartree): 0.185692 2-ONO2-3-hexoxyl_ts2.RSmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26268739 Electronic state : 2-A Cartesian coordinates (Angs): C 0.225285 0.532979 0.538190 C -0.272269 0.969462 -0.846944 O 1.673963 0.425119 0.457602 C -0.036870 1.568010 1.603083 H -0.158462 -0.444549 0.811836 C -2.262178 0.275112 -0.807912 O -0.433792 2.162327 -1.103622 H -0.067129 0.244847 -1.651117 N 2.153300 -0.737106 -0.107798 O 3.340403 -0.781994 -0.153984 O 1.354666 -1.557420 -0.477635 C -2.296159 -1.182930 -0.468661 H -2.643342 0.979544 -0.077885 H -2.436251 0.569478 -1.833420 C -2.712322 -1.455845 0.973172 H -2.992510 -1.678089 -1.151736 H -1.323343 -1.640163 -0.678985 H -2.684520 -2.520861 1.196185 H -2.057503 -0.947849 1.682539 H -3.726144 -1.098128 1.152137 H -1.112204 1.703651 1.711146 H 0.395354 2.522675 1.314685 H 0.378118 1.244208 2.554760 Rotational constants (GHz): 1.3880300 0.7203000 0.6075700 Vibrational harmonic frequencies (cm-1): i439.3286 24.9693 68.1610 70.6098 94.0822 110.6421 166.1510 187.7444 197.8122 243.5333 267.0807 290.6172 299.2372 364.3151 394.8488 429.7678 599.9107 628.9451 684.4404 749.9204 764.3481 819.7771 849.1501 888.9947 917.7587 931.9805 956.7869 978.3860 992.3749 1058.9663 1086.5419 1102.3875 1113.7707 1167.2939 1189.4467 1285.0744 1350.2769 1361.1404 1368.5670 1383.1075 1406.5375 1417.7448 1426.5002 1478.0318 1478.5302 1484.5848 1492.0782 1501.0479 1510.8616 1597.2113 1751.3569 2985.6493 3037.0825 3059.0840 3065.1028 3085.3173 3128.2284 3144.7735 3147.5667 3158.4717 3163.7833 3180.2697 3242.9426 Zero-point correction (Hartree): 0.185401 2-ONO2-3-hexoxyl_ts2.RSmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26381975 Electronic state : 2-A Cartesian coordinates (Angs): C 0.610246 0.750863 0.517842 C -0.126939 0.958252 -0.815980 O 1.919796 0.200829 0.209828 C 0.883912 2.053515 1.227384 H 0.095166 0.039088 1.157021 C -2.121948 0.580234 -0.169683 O -0.221344 2.079675 -1.308236 H -0.191746 0.058281 -1.447783 N 1.948960 -1.151076 -0.058772 O 3.038106 -1.557348 -0.308384 O 0.911463 -1.757851 -0.010431 C -2.302406 -0.892219 -0.011162 H -2.095659 1.191080 0.726307 H -2.599336 1.056557 -1.016028 C -3.748316 -1.212548 0.394424 H -2.068935 -1.400720 -0.947719 H -1.619520 -1.288034 0.740798 H -3.880964 -2.287862 0.505871 H -4.001192 -0.737759 1.342034 H -4.450747 -0.857824 -0.359003 H -0.062694 2.543369 1.449059 H 1.458990 2.717385 0.587097 H 1.422447 1.872948 2.154583 Rotational constants (GHz): 1.3231800 0.6982300 0.5305500 Vibrational harmonic frequencies (cm-1): i377.6250 31.6272 63.4462 68.2985 81.1071 107.7410 136.9416 189.8278 203.7234 245.5339 246.6794 275.1938 295.0802 380.2914 397.0829 435.0236 607.3667 624.6549 674.9670 750.1460 756.0376 820.2618 848.2679 889.2981 912.4014 921.0691 928.8203 975.7872 998.4472 1042.5285 1069.9936 1106.2094 1122.0935 1188.0113 1209.0495 1319.1157 1337.9364 1345.7813 1359.4690 1385.3106 1403.8176 1408.5364 1423.4784 1476.6645 1483.6388 1490.9232 1493.4744 1500.3865 1510.7657 1610.9366 1751.7922 2991.7542 3065.0143 3073.7595 3087.9383 3113.1388 3134.2712 3140.9007 3141.6571 3142.6309 3163.6625 3177.6411 3231.9574 Zero-point correction (Hartree): 0.185373 2-ONO2-3-hexoxyl_ts2.RSmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26573158 Electronic state : 2-A Cartesian coordinates (Angs): C 0.624052 0.788903 0.439559 C -0.405475 0.250808 -0.570410 O 1.942112 0.611716 -0.142064 C 0.474087 2.272075 0.667873 H 0.601250 0.235369 1.374107 C -1.665399 -0.794642 0.785134 O -1.171732 1.011824 -1.156770 H -0.142692 -0.723769 -1.012151 N 2.453032 -0.666749 -0.059345 O 3.537761 -0.771867 -0.534224 O 1.776168 -1.510686 0.467068 C -2.861971 -1.205856 -0.001168 H -0.923701 -1.544068 1.036471 H -1.793245 -0.003962 1.517306 C -3.912776 -0.110320 -0.118935 H -2.546214 -1.538488 -0.994086 H -3.294117 -2.091565 0.479904 H -4.769024 -0.451983 -0.697925 H -4.270298 0.185063 0.868290 H -3.491691 0.765069 -0.610284 H -0.519011 2.465868 1.069397 H 0.563431 2.811856 -0.271578 H 1.224503 2.624155 1.371568 Rotational constants (GHz): 1.9258500 0.5752700 0.4959600 Vibrational harmonic frequencies (cm-1): i414.9253 27.5717 53.4955 77.2355 105.6540 131.0785 142.8395 182.1806 221.0060 254.9251 261.8940 271.2369 299.9652 390.6128 399.2552 441.3195 608.4511 616.3211 672.3624 742.0606 749.3214 820.6926 867.6489 901.3578 910.1945 927.9287 951.3993 957.9296 990.1250 1064.3828 1091.3043 1109.5760 1111.8882 1188.3219 1190.7984 1279.4025 1348.4477 1358.9413 1369.4392 1391.5667 1409.9370 1414.9504 1423.9386 1459.8670 1474.4445 1483.9251 1493.8969 1503.1140 1512.2953 1613.8489 1752.6850 2986.6846 3019.6069 3062.0958 3068.3318 3086.2892 3120.4042 3135.5281 3138.4545 3152.8368 3162.9602 3175.6918 3220.0028 Zero-point correction (Hartree): 0.185333 2-ONO2-3-hexoxyl_ts2.RSmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26663103 Electronic state : 2-A Cartesian coordinates (Angs): C 0.722204 0.932131 0.343956 C -0.473676 0.461975 -0.501611 O 1.926618 0.396499 -0.264162 C 0.883477 2.431449 0.318244 H 0.671893 0.550815 1.360172 C -1.805470 -0.064401 1.075700 O -1.141391 1.258100 -1.156589 H -0.435810 -0.603074 -0.782402 N 2.185243 -0.929278 0.015072 O 3.183535 -1.330640 -0.490665 O 1.406417 -1.519378 0.716800 C -3.128665 -0.270057 0.427522 H -1.252342 -0.935406 1.412163 H -1.671221 0.830181 1.672771 C -3.134138 -1.382849 -0.614382 H -3.850217 -0.504849 1.220440 H -3.456811 0.667746 -0.021669 H -4.147057 -1.588946 -0.955121 H -2.543703 -1.092910 -1.482733 H -2.721281 -2.305873 -0.204790 H -0.013657 2.887784 0.732682 H 0.992594 2.783858 -0.704461 H 1.747099 2.729479 0.907806 Rotational constants (GHz): 1.5685200 0.6522500 0.5329400 Vibrational harmonic frequencies (cm-1): i396.4055 25.7722 60.3638 74.1139 107.0002 115.1090 150.3223 190.6101 215.2828 252.4007 267.8223 285.0448 300.4062 395.0090 406.5234 442.6046 607.3189 614.8565 672.8889 741.4455 749.3695 820.6278 867.9815 885.5551 916.5998 923.7498 935.5432 957.9261 991.7981 1065.5921 1091.1908 1108.5942 1112.9282 1189.1921 1196.7396 1280.5659 1349.4023 1361.6179 1374.5547 1397.5877 1410.4841 1413.0548 1425.2758 1459.3162 1473.4268 1483.2354 1493.9102 1500.6161 1515.8948 1620.9293 1752.5208 2989.6479 3011.9857 3065.6534 3087.3521 3101.0866 3121.6196 3137.2012 3138.8883 3147.8667 3164.1057 3176.1685 3220.7514 Zero-point correction (Hartree): 0.185472 2-ONO2-3-hexoxyl_ts2.RSmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26512143 Electronic state : 2-A Cartesian coordinates (Angs): C -0.811178 0.827391 -0.456912 C 0.248478 0.624605 0.641883 O -2.078209 0.341421 0.057630 C -1.030875 2.286472 -0.770122 H -0.580113 0.257528 -1.352768 C 1.804608 -0.223217 -0.531144 O 0.803358 1.585172 1.168173 H 0.176747 -0.340927 1.169360 N -2.236814 -1.027870 0.030966 O -3.289388 -1.388612 0.449723 O -1.330112 -1.691313 -0.399559 C 2.947663 -0.394275 0.406915 H 1.265083 -1.106135 -0.856254 H 1.875643 0.572765 -1.264778 C 4.172260 -0.966873 -0.317577 H 3.193755 0.568687 0.853462 H 2.660293 -1.062875 1.220322 H 5.002903 -1.086664 0.376700 H 3.950639 -1.940589 -0.753773 H 4.493773 -0.303047 -1.119839 H -0.094479 2.712685 -1.124947 H -1.323335 2.827849 0.126278 H -1.794136 2.397856 -1.536516 Rotational constants (GHz): 1.6124500 0.5778800 0.4749600 Vibrational harmonic frequencies (cm-1): i384.8062 22.0838 63.5384 69.1417 87.1280 104.2147 122.3054 183.8138 219.4808 246.4033 256.2550 273.9679 299.3427 362.4213 396.7269 447.2365 603.4483 607.6097 670.2689 748.7041 761.9195 820.5347 862.7602 897.4070 914.6729 922.6995 928.9675 962.8009 993.1609 1051.9779 1077.1763 1110.8539 1126.1836 1189.5811 1213.9534 1315.1795 1336.6605 1345.0967 1357.2590 1391.2916 1403.8848 1409.1955 1422.1623 1478.1551 1483.5728 1492.8978 1494.1365 1501.0463 1512.3429 1618.9978 1753.0490 2983.0233 3063.4845 3070.8529 3086.9174 3115.9355 3121.7380 3136.2529 3138.9046 3140.5410 3165.2770 3174.2835 3220.7138 Zero-point correction (Hartree): 0.185333 2-ONO2-3-hexoxyl_ts2.RSpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25620913 Electronic state : 2-A Cartesian coordinates (Angs): C -0.376631 0.854464 -0.810090 C 0.380877 -0.472661 -0.981032 O -1.791209 0.635786 -0.693421 C 0.174628 1.872041 0.167015 H -0.349184 1.298319 -1.809451 C 1.533071 -0.935488 0.682357 O -0.249055 -1.525425 -1.113939 H 1.350018 -0.333308 -1.490904 N -2.224664 -0.094859 0.393785 O -3.366581 -0.411179 0.316543 O -1.446834 -0.292692 1.286043 C 2.736629 -0.076536 0.915280 H 0.735554 -0.898315 1.411104 H 1.736705 -1.930730 0.305618 C 3.646085 0.108357 -0.295757 H 2.457632 0.888446 1.334842 H 3.307948 -0.586043 1.702972 H 4.594920 0.554262 -0.003104 H 3.855101 -0.848550 -0.775691 H 3.192135 0.763298 -1.040127 H 1.193905 2.123949 -0.128084 H 0.182041 1.498672 1.186032 H -0.422643 2.781032 0.121848 Rotational constants (GHz): 2.0596200 0.6354300 0.6151600 Vibrational harmonic frequencies (cm-1): i460.1166 47.7441 67.1765 72.3081 144.2102 148.4044 195.0117 197.5310 236.2922 283.9616 300.8932 308.5030 330.3069 373.0037 430.8793 480.8594 565.4592 646.2101 680.6029 766.6164 779.8982 804.0623 832.9039 893.7102 916.9192 929.0647 952.3307 984.3177 998.0752 1049.4802 1095.5876 1118.5070 1154.2366 1175.9170 1201.5566 1281.1197 1323.0312 1351.8966 1370.8390 1371.6966 1408.6872 1414.5046 1419.5425 1467.0930 1479.4478 1494.4565 1502.2972 1510.8409 1514.9815 1586.1660 1764.0198 2957.9041 3003.4936 3062.6563 3066.0941 3077.5646 3115.0002 3131.4720 3143.5110 3144.0912 3152.3460 3185.3034 3259.2506 Zero-point correction (Hartree): 0.186176 2-ONO2-3-hexoxyl_ts2.RSpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25930970 Electronic state : 2-A Cartesian coordinates (Angs): C 0.997974 1.244735 0.402186 C -0.233424 0.597217 1.056458 O 2.117269 0.345333 0.389926 C 0.801250 2.011715 -0.890744 H 1.348075 1.950788 1.160835 C -1.710229 0.294949 -0.398533 O -0.151094 -0.514406 1.576208 H -0.937563 1.353602 1.450123 N 1.980521 -0.819083 -0.338281 O 2.853111 -1.598740 -0.136283 O 1.054821 -0.903873 -1.096832 C -2.825531 -0.345439 0.355051 H -1.863219 1.315526 -0.734235 H -1.139658 -0.327921 -1.073513 C -4.020473 -0.608340 -0.568861 H -2.475748 -1.279333 0.791680 H -3.139275 0.297477 1.180410 H -4.831218 -1.081941 -0.016732 H -4.398833 0.319587 -0.997845 H -3.738130 -1.268111 -1.388802 H 1.735890 2.492309 -1.174105 H 0.058808 2.793295 -0.725987 H 0.466952 1.372778 -1.701361 Rotational constants (GHz): 1.7692100 0.6218700 0.5757200 Vibrational harmonic frequencies (cm-1): i425.9566 49.0888 60.1575 69.4466 111.4465 124.9781 154.7638 205.7303 221.3519 246.5827 282.7358 297.6078 332.6698 364.7413 397.2529 487.6341 576.2387 621.1700 663.8581 760.7673 770.3715 808.4352 850.6390 913.2056 918.3198 925.0270 938.6887 978.6826 988.3663 1048.0042 1073.7900 1129.3121 1151.5051 1173.1799 1214.3133 1315.5613 1322.7477 1340.0385 1355.2677 1369.9501 1404.3009 1411.7432 1420.3168 1476.5846 1492.8909 1493.9009 1501.1897 1511.9504 1515.5212 1610.6678 1764.6793 2926.7007 3062.1923 3063.2232 3064.8697 3079.1233 3119.5455 3133.8722 3138.9611 3141.7887 3144.5975 3190.5396 3249.2414 Zero-point correction (Hartree): 0.185744 2-ONO2-3-hexoxyl_ts2.RSpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26077628 Electronic state : 2-A Cartesian coordinates (Angs): C -0.760082 1.159054 -0.620484 C 0.532946 0.358096 -0.839176 O -1.921247 0.317977 -0.702958 C -0.795889 2.161238 0.516509 H -0.877431 1.711779 -1.557194 C 1.612728 0.300213 0.952790 O 0.486644 -0.828996 -1.160908 H 1.359339 1.004034 -1.189401 N -2.037321 -0.689614 0.232814 O -2.904043 -1.460985 -0.019937 O -1.306890 -0.662639 1.184381 C 2.691523 -0.697511 0.707774 H 1.910933 1.342141 1.019127 H 0.803099 0.009086 1.605662 C 3.635965 -0.326062 -0.429631 H 3.260382 -0.787383 1.641908 H 2.241724 -1.672257 0.521475 H 4.483588 -1.007801 -0.467818 H 3.119891 -0.386045 -1.387202 H 4.025270 0.685852 -0.303034 H 0.041909 2.850201 0.403578 H -0.730319 1.684487 1.488732 H -1.715995 2.740179 0.463149 Rotational constants (GHz): 1.8408400 0.6718200 0.6162800 Vibrational harmonic frequencies (cm-1): i439.0026 49.0496 71.9726 94.3007 125.4017 145.5847 178.2530 208.7366 220.9935 261.4126 277.3564 303.8446 351.0932 375.2673 410.6093 488.4766 575.4886 632.5309 664.7370 748.1950 770.6256 809.2042 854.2833 900.9348 925.6605 930.9989 941.2881 978.0592 985.6126 1055.5696 1097.5976 1114.5496 1151.0043 1174.4175 1198.1891 1284.2172 1326.5971 1360.1924 1372.8077 1377.4052 1410.5381 1411.4888 1421.8807 1458.9103 1471.6198 1491.6010 1499.2204 1516.2122 1517.7266 1610.3671 1764.1260 2931.9588 3014.9958 3061.0508 3065.8786 3080.0757 3109.5978 3129.9176 3135.0390 3145.0465 3145.8896 3192.2330 3257.7796 Zero-point correction (Hartree): 0.185980 2-ONO2-3-hexoxyl_ts2.RSpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26047878 Electronic state : 2-A Cartesian coordinates (Angs): C 0.389398 -1.109853 0.294599 C -0.904977 -1.563310 -0.388132 O 0.722998 0.150671 -0.302523 C 0.329898 -1.017001 1.803879 H 1.138326 -1.843424 -0.010551 C -2.418482 -0.247741 0.225820 O -1.033358 -1.478993 -1.608978 H -1.421771 -2.352729 0.185591 N 2.061913 0.488376 -0.274279 O 2.273975 1.576898 -0.706187 O 2.836427 -0.315122 0.164438 C -2.226339 1.116897 -0.355162 H -3.175687 -0.870154 -0.231465 H -2.334671 -0.364749 1.301544 C -1.625116 2.130875 0.610233 H -1.622156 1.038340 -1.261988 H -3.207069 1.470263 -0.690371 H -1.572613 3.115945 0.149712 H -2.231953 2.214557 1.512942 H -0.613603 1.851633 0.898184 H -0.130658 -1.919323 2.207881 H -0.258121 -0.155582 2.114945 H 1.329958 -0.930240 2.222109 Rotational constants (GHz): 1.3889500 0.7976200 0.6701700 Vibrational harmonic frequencies (cm-1): i469.1713 46.3127 63.9372 71.1492 86.9471 127.6404 159.5359 168.9940 212.0294 232.7104 247.8040 264.9511 370.3554 381.2765 389.5026 490.2721 583.3588 617.1906 640.3658 755.2483 778.1405 818.3627 862.5583 882.9793 924.8604 941.9127 957.8441 979.1935 991.7127 1074.2376 1101.8260 1123.0529 1137.1168 1164.5144 1173.5336 1285.6559 1322.7726 1355.2609 1368.7234 1378.6797 1410.4882 1414.7218 1421.3264 1469.8436 1470.4282 1487.0277 1501.9634 1509.2129 1513.4629 1596.0857 1757.5222 2952.9804 3036.3737 3067.4820 3075.5989 3083.7401 3088.7824 3131.4500 3136.5784 3148.3297 3154.7538 3166.7708 3230.6146 Zero-point correction (Hartree): 0.185347 2-ONO2-3-hexoxyl_ts2.RSpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26250607 Electronic state : 2-A Cartesian coordinates (Angs): C -0.469490 -1.100471 0.156585 C 0.876102 -1.224160 0.878732 O -0.751726 0.303654 0.078635 C -0.542916 -1.760079 -1.203432 H -1.191342 -1.558117 0.836280 C 2.334430 -0.575825 -0.544869 O 1.141273 -0.526795 1.852453 H 1.321121 -2.228069 0.759913 N -2.091395 0.640609 0.035693 O -2.271011 1.811556 -0.073355 O -2.897427 -0.244556 0.107065 C 2.074149 0.818414 -1.002255 H 3.155919 -0.718329 0.146822 H 2.207316 -1.378174 -1.262908 C 2.156134 1.865823 0.101337 H 2.834489 1.036011 -1.766529 H 1.115237 0.881085 -1.518574 H 2.065036 2.867349 -0.315477 H 1.363340 1.717510 0.830644 H 3.110793 1.798363 0.624065 H -0.126327 -2.766386 -1.145418 H 0.020834 -1.190068 -1.939688 H -1.575976 -1.838534 -1.533946 Rotational constants (GHz): 1.4802600 0.7704500 0.6576800 Vibrational harmonic frequencies (cm-1): i419.3051 55.1127 66.1657 70.8047 100.3448 124.7420 168.1763 184.4579 214.4913 238.5230 254.7345 297.5694 337.5364 379.7649 415.3887 496.0904 582.1235 620.4232 645.6312 754.2848 778.6265 818.3363 867.7685 887.9501 903.6556 938.5415 943.5500 966.3158 981.0822 1071.9801 1106.1106 1118.2459 1137.3088 1166.1302 1199.0340 1275.3691 1325.5089 1357.1856 1372.1347 1376.9527 1413.4336 1417.0308 1423.8234 1461.5615 1472.7926 1490.3996 1499.7934 1505.6618 1514.9668 1614.8028 1758.6369 2949.8828 2984.8424 3070.9646 3074.7859 3086.8404 3096.3748 3131.8083 3139.5304 3147.9129 3164.5546 3164.7795 3224.9270 Zero-point correction (Hartree): 0.185462 2-ONO2-3-hexoxyl_ts2.RSpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26162482 Electronic state : 2-A Cartesian coordinates (Angs): C 0.877372 -1.065359 0.011777 C -0.464567 -1.610171 -0.500831 O 0.760100 0.368631 -0.010057 C 1.258604 -1.572174 1.384164 H 1.620314 -1.355885 -0.730448 C -1.892325 -0.494465 0.615369 O -0.833038 -1.385056 -1.651294 H -0.792346 -2.519069 0.031902 N 1.948942 1.064416 -0.135203 O 1.796556 2.244881 -0.121543 O 2.962925 0.433902 -0.237459 C -2.393608 0.596419 -0.267746 H -2.571477 -1.315498 0.812851 H -1.268124 -0.208827 1.454188 C -3.479714 1.401858 0.456115 H -1.571358 1.251749 -0.549542 H -2.794892 0.165752 -1.183968 H -3.852974 2.196000 -0.189207 H -4.321385 0.766844 0.733163 H -3.089151 1.860859 1.364255 H 1.332476 -2.659247 1.359986 H 0.513889 -1.294144 2.128710 H 2.225525 -1.174963 1.684260 Rotational constants (GHz): 1.3954400 0.7008500 0.5659300 Vibrational harmonic frequencies (cm-1): i404.2005 47.8506 58.4052 67.4012 84.5269 102.1096 158.1670 168.9990 187.2206 219.2727 245.4433 250.4617 333.8415 375.5042 409.7133 478.4122 594.4298 598.9192 623.0932 760.5101 767.9749 819.6929 875.8965 895.3623 917.7784 924.0596 945.4373 972.9696 981.4835 1048.7408 1097.6494 1128.8381 1142.5973 1160.3259 1214.4555 1318.4043 1322.6231 1339.2805 1359.7428 1383.9258 1402.8378 1416.3527 1421.6284 1466.2805 1489.4666 1494.0000 1501.5424 1502.0574 1512.0390 1600.6646 1759.3090 2963.0448 3061.4083 3076.8807 3095.1064 3111.9897 3123.5995 3130.6457 3138.2779 3147.7344 3148.9175 3164.0348 3227.0800 Zero-point correction (Hartree): 0.185298 2-ONO2-3-hexoxyl_ts2.RSpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26332572 Electronic state : 2-A Cartesian coordinates (Angs): C -0.704196 -0.951038 0.324633 C 0.737775 -0.940586 0.843988 O -0.970885 0.393078 -0.105400 C -0.982825 -1.951169 -0.776011 H -1.323241 -1.160267 1.198307 C 1.830313 -0.474128 -0.917663 O 1.113469 -0.086703 1.641686 H 1.213025 -1.937462 0.822644 N -2.298113 0.777762 -0.069883 O -2.472118 1.881174 -0.478690 O -3.100913 -0.008390 0.349508 C 3.154599 0.021751 -0.446814 H 1.791258 -1.460091 -1.365564 H 1.135443 0.250074 -1.327449 C 3.143919 1.494473 -0.061671 H 3.494297 -0.589131 0.394039 H 3.880119 -0.152096 -1.250611 H 4.128635 1.816501 0.272884 H 2.858173 2.110933 -0.914609 H 2.431468 1.668908 0.742350 H -0.595392 -2.929397 -0.489289 H -0.507743 -1.645356 -1.706251 H -2.053175 -2.046037 -0.942875 Rotational constants (GHz): 1.7492800 0.6129800 0.5429200 Vibrational harmonic frequencies (cm-1): i430.1623 30.6509 60.6248 70.6626 91.7342 138.6694 155.1507 176.3330 211.3125 226.7912 256.7131 266.0649 341.5028 379.7073 407.1953 493.9134 577.5208 602.9703 632.8768 740.7385 774.5541 818.7670 879.2800 909.4469 910.7637 932.6995 948.5436 954.2684 980.7202 1071.5486 1105.6915 1114.3609 1137.2406 1163.2676 1189.4790 1280.1126 1323.3846 1356.1095 1369.4701 1380.3347 1415.1626 1416.7330 1420.2994 1455.4209 1472.5014 1489.0024 1502.4496 1510.3080 1513.3241 1611.7844 1758.8922 2952.6304 3019.4387 3063.9388 3070.5462 3076.4907 3097.9048 3128.6570 3136.9485 3149.3917 3157.3809 3166.2737 3229.1239 Zero-point correction (Hartree): 0.185160 2-ONO2-3-hexoxyl_ts2.RSpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26451051 Electronic state : 2-A Cartesian coordinates (Angs): C 0.616188 0.821183 0.329149 C -0.807288 0.492677 0.790859 O 1.178239 -0.421854 -0.119721 C 0.712154 1.889724 -0.737904 H 1.146660 1.131119 1.230827 C -1.721607 -0.156765 -1.017452 O -1.028319 -0.453988 1.538895 H -1.477848 1.371242 0.774326 N 2.555038 -0.515891 -0.041534 O 2.974632 -1.543916 -0.468227 O 3.156675 0.410044 0.426566 C -2.946816 -0.882271 -0.584902 H -1.858025 0.809407 -1.492087 H -0.882628 -0.739550 -1.376607 C -3.949271 0.000927 0.148649 H -3.413186 -1.298853 -1.486702 H -2.661889 -1.729318 0.038480 H -4.874235 -0.539116 0.342100 H -3.542147 0.318279 1.108106 H -4.194439 0.887395 -0.438767 H 0.112672 2.753196 -0.447779 H 0.347684 1.515551 -1.692808 H 1.742132 2.216740 -0.858844 Rotational constants (GHz): 2.2026000 0.5324200 0.5064300 Vibrational harmonic frequencies (cm-1): i411.1833 48.2443 58.0275 70.8939 94.0436 117.0321 146.6157 193.7247 214.3752 219.4199 257.9398 278.2459 357.4832 386.8139 407.8345 493.2764 580.5161 603.5844 637.4666 744.5449 774.7537 818.6540 880.7822 890.2547 917.5871 927.5723 936.1180 953.4933 980.4711 1070.7177 1106.2073 1114.0371 1136.7253 1163.4700 1199.4050 1282.1591 1322.7914 1354.2010 1372.0652 1385.7623 1410.2002 1414.2384 1420.5385 1459.1907 1472.7272 1488.3975 1500.2975 1513.1077 1515.4033 1619.5496 1759.0833 2949.4199 3014.4093 3062.0819 3075.6420 3095.9849 3108.6134 3126.4504 3134.6200 3146.8348 3148.5521 3165.2755 3231.9317 Zero-point correction (Hartree): 0.185283 2-ONO2-3-hexoxyl_ts2.RSpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26263596 Electronic state : 2-A Cartesian coordinates (Angs): C -0.793201 -0.952493 0.074712 C 0.559709 -1.043069 0.790178 O -1.121668 0.444856 0.039274 C -0.832963 -1.565505 -1.307964 H -1.500870 -1.454189 0.736574 C 1.840684 0.017680 -0.540342 O 0.754882 -0.456113 1.848038 H 1.122893 -1.959661 0.536254 N -2.471378 0.738439 -0.010784 O -2.689732 1.905456 -0.084168 O -3.247652 -0.175240 0.021453 C 3.088432 0.235790 0.243074 H 1.883303 -0.695067 -1.356723 H 1.186724 0.866649 -0.700792 C 4.138507 0.966381 -0.602364 H 2.857788 0.811278 1.137845 H 3.489907 -0.723467 0.575891 H 5.047161 1.126897 -0.023596 H 4.399283 0.391016 -1.490678 H 3.767432 1.938071 -0.927315 H -0.383292 -2.558692 -1.283010 H -0.284382 -0.950147 -2.018510 H -1.859943 -1.666142 -1.650994 Rotational constants (GHz): 1.8796100 0.5172400 0.4899600 Vibrational harmonic frequencies (cm-1): i393.6434 37.9245 59.3543 63.4770 81.1027 91.6892 123.5070 171.2194 213.3552 223.7699 246.3466 258.9793 330.9204 377.5270 402.2508 491.3088 572.6147 598.4293 625.6836 759.5158 773.6264 818.6338 878.3923 894.7503 914.9130 923.9554 934.2025 958.2897 981.0145 1050.0116 1100.1465 1126.8071 1136.4562 1162.6284 1213.2854 1314.8271 1321.8453 1336.9716 1353.6211 1380.1393 1404.0732 1413.9234 1419.6015 1476.5896 1488.8254 1492.5642 1500.8962 1511.6936 1513.4835 1621.8192 1759.0463 2946.0350 3062.6292 3069.3196 3075.9157 3095.2783 3120.3228 3127.1767 3139.4913 3141.3430 3149.1841 3165.5602 3229.2337 Zero-point correction (Hartree): 0.185050 2-ONO2-3-hexoxyl_ts2.RSptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26183884 Electronic state : 2-A Cartesian coordinates (Angs): C -0.493593 0.886544 -0.535387 C 0.439483 -0.292454 -0.825192 O -1.354167 0.545505 0.554166 C 0.173291 2.198614 -0.186142 H -1.098066 1.011371 -1.435526 C 1.638251 -0.388455 0.935376 O -0.008332 -1.437853 -0.823576 H 1.323356 -0.024907 -1.431422 N -2.444197 -0.267075 0.228328 O -2.934290 -0.771989 1.185931 O -2.779158 -0.320642 -0.916036 C 2.965831 0.217682 0.620386 H 0.951772 0.143744 1.581566 H 1.604828 -1.464008 1.048728 C 3.844036 -0.683348 -0.240006 H 2.838227 1.195480 0.149741 H 3.474351 0.419675 1.571802 H 4.802586 -0.213255 -0.451997 H 4.033869 -1.628189 0.268699 H 3.362489 -0.914822 -1.190307 H 0.918665 2.437134 -0.944959 H 0.664061 2.156873 0.783611 H -0.562982 2.998760 -0.166324 Rotational constants (GHz): 2.0373800 0.5841900 0.5458900 Vibrational harmonic frequencies (cm-1): i432.0060 42.9489 57.6531 70.5971 97.3535 114.4006 147.1833 200.5315 219.9537 260.3573 274.2010 283.9062 335.1545 353.7116 396.5855 499.5592 580.6692 643.5820 666.8992 742.5332 751.8870 806.9272 869.3807 877.9655 897.9925 917.9863 937.0828 969.1181 982.6745 1064.9122 1094.4949 1112.9786 1141.2136 1187.3653 1192.5036 1277.8873 1328.6580 1346.2572 1365.2107 1371.2463 1415.7062 1419.8475 1421.5031 1467.1511 1478.7003 1492.9764 1501.4619 1506.5854 1512.9763 1605.8890 1777.0005 2956.5191 3010.8498 3068.4165 3074.4814 3080.2172 3092.6075 3134.6150 3146.7075 3150.3020 3152.8822 3167.4731 3243.7622 Zero-point correction (Hartree): 0.185352 2-ONO2-3-hexoxyl_ts2.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26159795 Electronic state : 2-A Cartesian coordinates (Angs): C 0.560539 0.984255 0.373335 C -0.178029 -0.094300 1.171299 O 1.227086 0.370300 -0.732189 C -0.284392 2.106893 -0.186141 H 1.309347 1.392536 1.054436 C -1.716488 -0.716628 -0.165660 O 0.364141 -1.180552 1.366187 H -0.936940 0.299655 1.870795 N 2.429055 -0.274623 -0.426943 O 2.774014 -1.019569 -1.286060 O 2.978058 0.019283 0.591488 C -2.987671 -0.024666 0.201626 H -1.218274 -0.439569 -1.087626 H -1.650785 -1.771050 0.066467 C -4.127817 -0.472029 -0.723898 H -3.250727 -0.259921 1.234341 H -2.874762 1.057844 0.135003 H -5.059174 0.021750 -0.449217 H -3.903912 -0.226517 -1.761579 H -4.279129 -1.548782 -0.657451 H -0.912721 2.515347 0.605373 H -0.922621 1.761464 -0.996536 H 0.353076 2.902764 -0.564182 Rotational constants (GHz): 1.9876600 0.5485500 0.5303700 Vibrational harmonic frequencies (cm-1): i402.4060 43.3977 57.6779 70.6813 86.5945 109.8888 154.5831 207.9214 224.1544 256.1938 272.0695 278.7448 323.2329 346.9392 403.1446 498.1285 578.8546 637.0136 664.8918 742.4145 759.7919 806.7253 867.4454 881.2066 909.6668 917.9795 921.9129 976.5854 993.1422 1046.0350 1089.0942 1123.1417 1140.7545 1192.4253 1212.3500 1315.5798 1326.1676 1335.7135 1347.7715 1368.9223 1404.7444 1416.3189 1420.2082 1480.3753 1491.9897 1493.7819 1500.3829 1507.7560 1517.8211 1606.1065 1776.6659 2952.6421 3064.9041 3069.0113 3078.2726 3089.7103 3109.6700 3139.2384 3143.2320 3144.1121 3152.0389 3164.2127 3239.6106 Zero-point correction (Hartree): 0.185561 2-ONO2-3-hexoxyl_ts2.RSptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26231283 Electronic state : 2-A Cartesian coordinates (Angs): C 0.405314 1.177536 -0.462317 C -0.237373 1.226272 0.925228 O 0.766747 -0.172128 -0.761109 C -0.436215 1.679032 -1.614723 H 1.314854 1.776784 -0.382621 C -2.172547 0.445282 0.747116 O 0.181732 0.478952 1.812933 H -0.679539 2.208157 1.169128 N 1.905390 -0.645171 -0.104435 O 1.959283 -1.832635 -0.088942 O 2.689224 0.158162 0.301486 C -2.147506 -1.036546 0.551522 H -2.427659 0.792094 1.739636 H -2.559372 1.065303 -0.055136 C -2.218622 -1.500567 -0.898181 H -1.263682 -1.446348 1.046368 H -3.003397 -1.442621 1.102596 H -2.347815 -2.580630 -0.945166 H -3.064341 -1.041585 -1.413419 H -1.306419 -1.258596 -1.438413 H -0.883397 2.635863 -1.343542 H -1.231306 0.977829 -1.856488 H 0.180153 1.825084 -2.498706 Rotational constants (GHz): 1.4026200 0.8316100 0.7582900 Vibrational harmonic frequencies (cm-1): i467.0924 39.4573 69.6439 81.5630 112.3439 124.1726 184.7060 190.6700 230.5847 258.2077 265.3603 291.7665 340.9183 374.1980 393.8076 502.7316 577.3241 640.7197 674.7737 743.0591 749.8334 804.7850 855.8638 887.0268 916.6504 933.4834 958.8661 975.4792 995.3856 1069.6318 1104.4286 1121.5780 1138.7145 1176.6315 1196.2093 1290.2545 1326.0422 1345.4579 1364.8356 1373.9219 1413.4597 1415.4164 1421.2621 1465.9117 1470.2930 1487.6380 1502.1830 1514.2238 1518.7802 1592.5190 1774.7443 2954.5178 3025.8167 3064.4920 3078.7014 3082.0763 3085.2598 3130.7948 3134.2113 3151.6636 3163.6929 3171.1930 3228.5208 Zero-point correction (Hartree): 0.185735 2-ONO2-3-hexoxyl_ts2.RSptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26449421 Electronic state : 2-A Cartesian coordinates (Angs): C 0.434469 1.324834 -0.041849 C -0.420821 0.889358 1.150444 O 0.837271 0.164715 -0.773787 C -0.208466 2.276021 -1.026880 H 1.320839 1.792739 0.391806 C -2.325812 0.406436 0.307826 O -0.157852 -0.158009 1.737969 H -0.917603 1.726284 1.672185 N 1.874152 -0.572399 -0.196911 O 1.941024 -1.677422 -0.630821 O 2.578756 -0.021734 0.593664 C -2.210479 -0.678145 -0.709011 H -2.751226 0.134640 1.266299 H -2.590935 1.399883 -0.036080 C -1.761681 -2.022854 -0.150859 H -3.209446 -0.785966 -1.155867 H -1.556316 -0.373103 -1.527039 H -1.824346 -2.793380 -0.917295 H -0.734797 -1.971116 0.202978 H -2.391638 -2.322022 0.687450 H -0.675764 3.095858 -0.480763 H -0.967081 1.777010 -1.624827 H 0.542387 2.691668 -1.694713 Rotational constants (GHz): 1.3758000 0.9106100 0.7444000 Vibrational harmonic frequencies (cm-1): i419.0361 67.4666 73.3796 85.3456 106.2470 124.7459 176.5742 203.1985 225.0826 259.2044 278.1790 295.6289 327.8655 347.2310 412.8482 506.7193 578.1195 642.6856 668.1986 742.5489 745.4637 804.7431 860.7923 889.7595 904.6803 921.0700 942.0644 965.8862 981.8902 1068.2953 1103.5310 1115.1202 1139.8327 1193.4418 1195.9518 1276.2088 1328.3271 1346.2435 1366.9936 1373.1596 1413.3165 1418.5905 1421.2641 1456.5600 1471.9501 1490.4567 1499.5458 1503.1439 1515.7975 1611.2469 1773.4478 2953.8750 2986.6779 3070.9398 3079.8506 3085.1524 3094.0249 3132.6719 3138.8883 3152.4830 3166.0095 3171.6435 3225.3891 Zero-point correction (Hartree): 0.185620 2-ONO2-3-hexoxyl_ts2.RSptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26377325 Electronic state : 2-A Cartesian coordinates (Angs): C 0.698653 1.203856 -0.212691 C -0.059175 1.004174 1.102957 O 0.953366 -0.069052 -0.808579 C 0.016302 2.051059 -1.264016 H 1.650375 1.661000 0.067033 C -2.057251 0.582141 0.535131 O 0.160918 0.008306 1.790213 H -0.412443 1.946587 1.557804 N 1.971795 -0.813741 -0.210379 O 1.923424 -1.965224 -0.501055 O 2.773699 -0.229349 0.453870 C -2.058886 -0.712538 -0.204854 H -2.416079 0.554778 1.556759 H -2.311403 1.488352 -0.003970 C -3.494188 -1.227752 -0.376527 H -1.590278 -0.600589 -1.182314 H -1.467458 -1.442546 0.348450 H -3.493482 -2.176009 -0.912293 H -3.967838 -1.384727 0.592204 H -4.102970 -0.520087 -0.939448 H -0.358829 2.965396 -0.803836 H -0.817066 1.518507 -1.716787 H 0.720916 2.322431 -2.046544 Rotational constants (GHz): 1.4844000 0.7269200 0.6443700 Vibrational harmonic frequencies (cm-1): i420.0305 42.6126 68.3217 84.3749 96.1420 115.0595 155.9418 205.3327 227.8957 247.4296 271.9727 294.5621 332.5556 351.6245 399.0136 502.0055 576.3708 636.5770 674.0128 743.2360 760.7055 805.1190 855.3753 899.7467 909.7200 920.9326 930.8288 974.8122 987.5157 1047.7927 1090.0224 1121.5415 1138.9764 1194.8263 1211.3535 1318.1922 1329.3331 1344.3650 1351.3954 1365.8678 1401.6100 1414.1707 1421.0029 1474.4150 1488.6701 1492.1803 1500.6085 1508.8402 1515.1519 1611.1527 1774.4857 2951.8315 3062.5755 3078.2250 3082.3775 3083.5452 3118.7809 3131.3756 3138.5714 3142.3006 3152.2824 3166.1696 3225.2116 Zero-point correction (Hartree): 0.185714 2-ONO2-3-hexoxyl_ts2.RSpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26458906 Electronic state : 2-A Cartesian coordinates (Angs): C 0.832604 1.195841 0.229745 C -0.390338 0.667289 0.983769 O 1.252140 0.210801 -0.717524 C 0.647241 2.490165 -0.531727 H 1.613517 1.317853 0.982553 C -1.898995 0.756231 -0.508055 O -0.442350 -0.518208 1.305451 H -0.934182 1.434592 1.563879 N 1.972596 -0.862676 -0.186583 O 2.009490 -1.793380 -0.924584 O 2.492170 -0.714504 0.877980 C -3.015530 -0.094910 -0.006005 H -2.037039 1.830997 -0.498568 H -1.294905 0.370352 -1.321986 C -2.841036 -1.571779 -0.331901 H -3.123107 0.044994 1.073453 H -3.947199 0.280035 -0.445738 H -3.675679 -2.156441 0.051348 H -2.790317 -1.722016 -1.410795 H -1.922016 -1.950674 0.111071 H 0.139670 3.215238 0.105003 H 0.055285 2.338720 -1.431122 H 1.612525 2.900398 -0.818553 Rotational constants (GHz): 1.4678700 0.7581600 0.6135100 Vibrational harmonic frequencies (cm-1): i430.5533 29.9593 68.2091 76.7125 100.2963 141.8960 162.7689 191.1248 221.0281 259.3205 274.1449 279.4398 332.5186 350.7741 405.8720 501.9204 572.2595 604.9968 667.4827 738.8156 743.8186 806.1903 877.8160 897.5919 911.1568 917.8275 951.0237 957.9871 980.2750 1066.8532 1101.7483 1110.2988 1137.5587 1187.6537 1192.6122 1280.7249 1329.2504 1347.8466 1369.3696 1371.8364 1415.9047 1417.1186 1420.3428 1457.3593 1472.0165 1489.3505 1502.9580 1510.4105 1514.4376 1613.1947 1775.7575 2953.0925 3022.3634 3061.7138 3070.1307 3078.8289 3092.3183 3124.6617 3136.7966 3152.1936 3156.8355 3168.6682 3226.0941 Zero-point correction (Hartree): 0.185332 2-ONO2-3-hexoxyl_ts2.RSpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26582048 Electronic state : 2-A Cartesian coordinates (Angs): C -0.685180 1.085316 -0.419971 C 0.517476 0.225366 -0.814479 O -1.427979 0.410100 0.597986 C -0.373790 2.469535 0.106131 H -1.302553 1.160135 -1.316997 C 1.765935 0.395872 0.897445 O 0.405916 -0.997132 -0.875342 H 1.272901 0.759043 -1.419941 N -2.248995 -0.628630 0.151396 O -2.593004 -1.346166 1.034018 O -2.542948 -0.650356 -1.005521 C 2.752017 -0.712323 0.776112 H 2.129325 1.406403 0.741363 H 0.970473 0.291366 1.625529 C 3.632418 -0.610759 -0.464143 H 3.379870 -0.689524 1.675799 H 2.224796 -1.665680 0.787487 H 4.413944 -1.368129 -0.448674 H 3.037380 -0.764722 -1.363717 H 4.113310 0.367024 -0.525363 H 0.354041 2.949932 -0.548229 H 0.035118 2.426983 1.112794 H -1.274771 3.077978 0.124479 Rotational constants (GHz): 1.7465100 0.6471100 0.5748800 Vibrational harmonic frequencies (cm-1): i414.9176 44.2124 67.4743 86.1586 103.8360 123.8040 167.5909 205.0638 217.3998 265.6528 274.9544 287.4400 347.3081 355.1792 410.9374 502.2789 574.0277 610.8562 669.8413 741.0496 748.3677 807.1537 881.4343 882.1013 914.9501 921.2242 933.8051 954.5980 980.6086 1066.5248 1100.8959 1111.3091 1138.0984 1192.5885 1201.8946 1282.2827 1330.8337 1349.1993 1371.3866 1375.7089 1410.4069 1417.2549 1420.7379 1460.3751 1472.7914 1489.3174 1500.2346 1513.8616 1515.4024 1618.2288 1775.6547 2947.5321 3015.3594 3062.5428 3078.9657 3091.7753 3110.5992 3123.9750 3135.2179 3147.1167 3152.6335 3168.4993 3227.7861 Zero-point correction (Hartree): 0.185571 2-ONO2-3-hexoxyl_ts2.RSpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26403389 Electronic state : 2-A Cartesian coordinates (Angs): C 0.848586 1.143154 0.251704 C -0.237859 0.429508 1.060641 O 1.342530 0.250675 -0.749520 C 0.435289 2.413730 -0.458435 H 1.650251 1.358445 0.960588 C -1.854648 0.356980 -0.316716 O -0.122032 -0.765822 1.318236 H -0.831938 1.097725 1.710790 N 2.236853 -0.722418 -0.296330 O 2.371706 -1.611574 -1.073073 O 2.781734 -0.536533 0.749661 C -2.834914 -0.581952 0.296609 H -2.121391 1.407892 -0.346001 H -1.274189 0.002699 -1.161282 C -4.085974 -0.710291 -0.580523 H -2.367425 -1.555585 0.431746 H -3.119826 -0.224527 1.288297 H -4.797437 -1.400393 -0.128857 H -4.580501 0.253063 -0.705545 H -3.828921 -1.087981 -1.569859 H -0.136143 3.042120 0.225187 H -0.177857 2.195512 -1.329553 H 1.313029 2.967211 -0.783309 Rotational constants (GHz): 1.6988900 0.5962900 0.5360200 Vibrational harmonic frequencies (cm-1): i401.9209 34.9303 68.4640 83.9258 91.9581 104.0441 135.7173 197.4884 219.7408 251.1140 271.8670 284.0005 328.1023 349.9807 394.3551 501.1223 571.1675 600.0023 669.2441 742.3274 762.9108 807.0725 877.2637 888.3270 919.0206 921.1621 925.3776 958.7582 981.8625 1050.0054 1090.0424 1127.5373 1137.6842 1192.7790 1215.3022 1314.6946 1327.4970 1337.8318 1349.3730 1368.9796 1405.2605 1415.9369 1420.5023 1476.7518 1488.7507 1492.2348 1501.7724 1511.5476 1515.3308 1618.9898 1776.4314 2945.8401 3062.4003 3069.0096 3078.8274 3090.7452 3120.7650 3124.1768 3138.5012 3141.7296 3152.4928 3168.6463 3224.5485 Zero-point correction (Hartree): 0.185430 2-ONO2-3-hexoxyl_ts2.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26186298 Electronic state : 2-A Cartesian coordinates (Angs): C -1.310293 0.408357 -0.519838 C -0.520620 1.335877 0.405550 O -0.587420 -0.779778 -0.930025 C -2.703348 0.121670 0.014242 H -1.397653 0.919088 -1.477968 C 1.287084 1.622647 -0.632079 O -0.931408 2.495013 0.508307 H 0.058341 0.871655 1.215273 N -0.224994 -1.676139 0.048109 O 0.421804 -2.584909 -0.370687 O -0.571852 -1.460600 1.176965 C 2.228942 0.463190 -0.594382 H 0.830140 1.868212 -1.583509 H 1.557463 2.487917 -0.039133 C 2.648788 0.026316 0.806112 H 1.837006 -0.378451 -1.164048 H 3.124692 0.793236 -1.139069 H 3.452336 -0.705775 0.754052 H 3.001897 0.878296 1.388346 H 1.825084 -0.432525 1.353031 H -3.242156 1.066507 0.047610 H -2.679846 -0.303324 1.012913 H -3.224666 -0.558008 -0.658367 Rotational constants (GHz): 1.1491900 1.1104700 0.6859300 Vibrational harmonic frequencies (cm-1): i424.9503 37.1810 66.8494 87.9795 116.1822 142.5516 175.7545 193.2635 203.7502 250.0091 271.0623 286.3216 346.3084 387.8411 419.4576 440.8920 480.1754 658.5171 667.9678 764.0310 774.0386 822.5592 845.0675 890.4785 891.3011 930.2592 939.9256 977.4020 1006.8036 1084.7605 1091.8052 1114.3048 1144.7896 1163.7395 1197.3709 1278.2351 1316.2167 1354.6546 1370.7537 1378.5215 1405.3515 1409.9565 1422.5819 1469.7651 1477.5725 1491.9028 1505.1402 1509.2102 1511.5464 1584.6913 1747.3635 2995.8613 3024.1691 3068.0639 3083.6439 3113.8076 3118.0470 3136.0299 3138.5565 3147.0101 3158.2440 3183.3230 3230.2078 Zero-point correction (Hartree): 0.185673 2-ONO2-3-hexoxyl_ts2.RStmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26021085 Electronic state : 2-A Cartesian coordinates (Angs): C -1.281108 0.093366 -0.627797 C -1.049262 1.200612 0.404081 O -0.158535 -0.803573 -0.832002 C -2.596990 -0.628432 -0.393572 H -1.312271 0.583622 -1.599765 C 0.843939 1.893869 -0.128562 O -1.753822 2.209057 0.287105 H -0.652438 0.904962 1.384431 N 0.192549 -1.635848 0.204516 O 1.077397 -2.382128 -0.076133 O -0.387686 -1.518689 1.249154 C 1.929755 1.083137 0.520951 H 0.709842 1.774199 -1.198004 H 0.671400 2.899378 0.228013 C 2.890365 0.469437 -0.496456 H 2.475665 1.719889 1.219075 H 1.504811 0.289112 1.142450 H 3.656373 -0.121579 0.003001 H 2.355993 -0.184278 -1.185018 H 3.384785 1.247915 -1.077171 H -3.397435 0.096627 -0.527442 H -2.664814 -1.042736 0.607859 H -2.718783 -1.425448 -1.125897 Rotational constants (GHz): 1.2109100 1.0577800 0.6627400 Vibrational harmonic frequencies (cm-1): i443.1257 42.5729 67.5253 75.5203 122.0126 127.1458 165.0665 194.6752 202.8118 243.5284 265.4344 302.4828 343.4595 379.0413 400.7637 428.6427 482.1581 624.6518 666.7083 762.2783 771.3630 822.6997 850.3029 884.6380 922.6970 934.6189 966.8500 985.9370 1015.8792 1078.5203 1086.5029 1110.2107 1145.1641 1166.6050 1173.2277 1285.0786 1317.9673 1355.7045 1358.1502 1379.4541 1405.2430 1408.6047 1413.3524 1476.2606 1489.9885 1491.1086 1500.1154 1507.7010 1508.5263 1575.8341 1748.0116 3020.2000 3053.5774 3067.1171 3082.6696 3084.6503 3120.8491 3137.7821 3140.4824 3145.8609 3157.4115 3180.0569 3242.4563 Zero-point correction (Hartree): 0.185593 2-ONO2-3-hexoxyl_ts2.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26157156 Electronic state : 2-A Cartesian coordinates (Angs): C 1.242309 -0.661387 -0.573083 C 0.364283 -1.449144 0.402608 O 0.778039 0.675190 -0.891372 C 2.704860 -0.702351 -0.164090 H 1.128268 -1.141306 -1.543975 C -1.576059 -1.095476 -0.352875 O 0.454061 -2.677867 0.349346 H 0.055941 -0.946062 1.328282 N 0.768644 1.604015 0.123736 O 0.470613 2.696216 -0.246565 O 1.029292 1.233664 1.235028 C -2.155863 0.159353 0.213844 H -1.324092 -1.106417 -1.407124 H -1.978125 -2.029501 0.018663 C -3.663828 0.219545 -0.069960 H -1.997714 0.195766 1.293776 H -1.679691 1.037052 -0.221452 H -4.089878 1.134821 0.338567 H -3.858137 0.202449 -1.141840 H -4.176896 -0.629000 0.381323 H 3.027048 -1.741429 -0.192154 H 2.858694 -0.316578 0.839633 H 3.303814 -0.128776 -0.870013 Rotational constants (GHz): 1.1950700 0.9229700 0.5935900 Vibrational harmonic frequencies (cm-1): i386.4646 29.9757 48.6856 74.9713 88.8692 129.3109 152.7108 177.6815 201.4749 240.9571 246.5995 271.1409 359.4155 378.9517 407.8160 434.5768 484.1839 641.8434 666.3663 764.4781 768.2198 821.9866 854.6291 892.7748 913.2342 930.0115 935.8032 985.5618 1018.6442 1053.2608 1085.7375 1122.1622 1142.5692 1166.8801 1212.8724 1312.5180 1319.8718 1346.0912 1355.4768 1381.8274 1402.6725 1404.8104 1412.2104 1474.4001 1491.0879 1493.9267 1500.2759 1508.2818 1510.3874 1591.1401 1750.0599 3033.4887 3064.0730 3067.1611 3083.0591 3119.6991 3120.9483 3136.7322 3141.5655 3144.3334 3158.6420 3178.3937 3233.6903 Zero-point correction (Hartree): 0.185537 2-ONO2-3-hexoxyl_ts2.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26159582 Electronic state : 2-A Cartesian coordinates (Angs): C 0.234185 0.692227 0.669642 C -0.401702 1.233492 -0.611198 O 0.795684 -0.639238 0.553476 C 1.189311 1.695925 1.293978 H -0.580504 0.500795 1.367838 C -1.700412 -0.303650 -1.156840 O -1.178247 2.185936 -0.481669 H 0.144949 1.074535 -1.549565 N 1.907151 -0.797802 -0.247844 O 2.372619 -1.891328 -0.185465 O 2.266979 0.136795 -0.908697 C -2.707012 -0.498777 -0.068280 H -2.026887 0.209643 -2.050970 H -0.971024 -1.090136 -1.320885 C -2.401994 -1.674836 0.853314 H -2.805739 0.432938 0.497396 H -3.685231 -0.646508 -0.535979 H -3.157631 -1.764031 1.632074 H -2.387514 -2.608286 0.290481 H -1.429622 -1.572653 1.333542 H 0.610791 2.577780 1.561497 H 1.977592 1.991154 0.607786 H 1.630232 1.275782 2.196842 Rotational constants (GHz): 1.3562900 0.8137800 0.6383400 Vibrational harmonic frequencies (cm-1): i457.8136 36.5118 54.4940 79.1877 108.8805 120.8916 165.6999 182.2155 202.6559 242.8611 253.3003 276.2786 372.9343 378.9259 418.6660 427.4184 498.2574 638.4431 664.9835 758.6055 766.6183 820.1831 854.5359 888.3716 922.3872 936.0227 957.1769 978.4464 1009.2262 1088.2420 1092.5912 1108.6344 1146.2171 1164.3181 1175.8423 1282.1281 1314.7245 1355.0067 1367.1185 1382.9043 1405.3708 1412.0385 1422.4230 1471.7404 1477.3195 1492.0101 1502.1646 1509.5290 1510.8310 1582.6144 1754.0637 3023.2085 3040.3983 3062.1947 3070.4367 3083.3656 3115.6027 3132.1322 3136.6507 3146.7396 3159.1972 3179.3592 3234.0473 Zero-point correction (Hartree): 0.185478 2-ONO2-3-hexoxyl_ts2.RStmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26330241 Electronic state : 2-A Cartesian coordinates (Angs): C -0.225875 0.787468 -0.561591 C 0.502649 0.917090 0.777096 O -0.963282 -0.446668 -0.751470 C -1.047958 2.027375 -0.871157 H 0.544455 0.671480 -1.323472 C 1.393202 -1.010123 0.963813 O 1.455508 1.698160 0.815293 H -0.061060 0.674351 1.686378 N -2.053859 -0.671398 0.059482 O -2.662948 -1.649378 -0.239205 O -2.261558 0.099245 0.956148 C 2.104970 -1.365954 -0.295564 H 2.000854 -0.730031 1.815573 H 0.495949 -1.567685 1.207589 C 3.268886 -0.442968 -0.637674 H 2.483140 -2.389017 -0.162072 H 1.395268 -1.434827 -1.122322 H 3.795818 -0.797824 -1.521758 H 2.924140 0.574139 -0.817524 H 3.979292 -0.400944 0.188214 H -0.362911 2.870068 -0.940546 H -1.779142 2.235321 -0.095196 H -1.555798 1.906553 -1.826901 Rotational constants (GHz): 1.5683200 0.7516700 0.6206000 Vibrational harmonic frequencies (cm-1): i401.8062 37.7807 53.9877 67.8415 114.4191 134.4827 169.1074 199.6538 205.3442 237.3740 263.9643 286.6503 359.1775 395.2629 417.5499 424.5559 488.7098 639.1326 666.6371 754.3274 766.5233 820.5813 862.9092 891.7456 900.2830 933.9489 936.0343 965.3628 1004.0117 1085.5612 1090.0140 1111.7942 1143.0937 1166.0327 1195.8450 1275.3636 1317.4056 1356.8886 1370.1147 1386.2164 1405.1010 1412.5140 1419.9887 1470.6851 1477.0276 1491.5094 1497.3370 1508.2730 1509.0653 1595.3480 1753.1620 2998.6168 3031.8862 3069.8585 3083.0504 3086.0817 3118.1325 3132.1400 3138.5414 3150.5772 3158.5106 3178.0555 3227.7159 Zero-point correction (Hartree): 0.185463 2-ONO2-3-hexoxyl_ts2.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26285112 Electronic state : 2-A Cartesian coordinates (Angs): C -0.597486 0.844614 -0.628318 C 0.137490 1.281186 0.641706 O -0.858304 -0.576657 -0.754454 C -1.832019 1.696948 -0.869552 H 0.104006 0.986149 -1.449040 C 1.610137 -0.235547 0.829941 O 0.816805 2.305713 0.558789 H -0.272969 0.951741 1.604301 N -1.718374 -1.151213 0.153761 O -1.960317 -2.291293 -0.088803 O -2.107522 -0.478628 1.069010 C 2.372948 -0.259116 -0.450036 H 2.093113 0.226186 1.682061 H 0.982954 -1.087485 1.068787 C 3.650715 -1.096136 -0.302110 H 1.757999 -0.680225 -1.246125 H 2.636932 0.762202 -0.730425 H 4.205646 -1.110595 -1.239262 H 4.297230 -0.681496 0.470592 H 3.414627 -2.124754 -0.031088 H -1.504387 2.726216 -1.003015 H -2.524184 1.656797 -0.033021 H -2.338348 1.368981 -1.776218 Rotational constants (GHz): 1.3457500 0.7667800 0.5778300 Vibrational harmonic frequencies (cm-1): i382.4561 32.6179 52.5254 78.8342 90.7241 123.2203 147.3074 194.9954 208.0263 234.6972 248.6643 273.1021 354.8950 386.9791 412.4622 422.2483 490.4715 630.0223 666.7179 765.2012 773.1876 820.9965 859.9034 896.7847 911.6291 926.1084 936.1617 975.5070 1009.4092 1058.2635 1083.0408 1123.1188 1142.2130 1167.3998 1216.7942 1312.5845 1318.3175 1344.7045 1359.6321 1386.9805 1403.7189 1406.5495 1412.6504 1475.0188 1492.4083 1496.6676 1500.7124 1508.3570 1512.0066 1600.2416 1752.2973 3033.4681 3063.7237 3067.6559 3081.6486 3110.2932 3123.8333 3130.6369 3139.4095 3141.7382 3157.2956 3175.9460 3227.3073 Zero-point correction (Hartree): 0.185557 2-ONO2-3-hexoxyl_ts2.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26313643 Electronic state : 2-A Cartesian coordinates (Angs): C -0.622847 0.980251 -0.545463 C 0.518257 0.802854 0.460222 O -1.356589 -0.219501 -0.900290 C -1.533793 2.128561 -0.145620 H -0.150620 1.206737 -1.500266 C 1.359755 -1.032057 -0.207198 O 1.445086 1.611551 0.390497 H 0.289893 0.296860 1.407064 N -2.090433 -0.832889 0.088916 O -2.766466 -1.725338 -0.314574 O -1.965346 -0.434936 1.215427 C 2.717920 -1.077193 0.404415 H 0.595789 -1.684281 0.199707 H 1.286032 -0.857094 -1.274703 C 3.765548 -0.312106 -0.392259 H 2.668160 -0.697169 1.428742 H 3.009602 -2.130222 0.495852 H 4.741989 -0.377365 0.084776 H 3.854741 -0.720903 -1.399488 H 3.489268 0.738090 -0.467798 H -0.937905 3.039199 -0.134122 H -1.963375 1.980107 0.841480 H -2.333060 2.240190 -0.876727 Rotational constants (GHz): 1.7073100 0.6587500 0.5396100 Vibrational harmonic frequencies (cm-1): i403.7694 27.2238 46.6906 53.4616 115.2286 141.6650 143.9182 188.9890 213.7708 234.8910 262.2732 269.3223 372.6472 383.7943 411.4329 420.1838 482.1768 607.4330 667.2392 741.0028 766.5085 821.5241 872.5790 908.3541 908.7740 934.7859 947.7246 956.7304 1002.5425 1081.1565 1088.9295 1109.3350 1142.5816 1168.6221 1184.1028 1280.4606 1315.3471 1355.1448 1369.0995 1386.0370 1406.7688 1411.4853 1415.0889 1459.1570 1465.2782 1492.6361 1502.6410 1508.3316 1512.1353 1602.3165 1752.3440 3021.2852 3028.6901 3062.6689 3068.7963 3082.2709 3122.3719 3128.6573 3136.0400 3153.5004 3158.5384 3174.5757 3225.1870 Zero-point correction (Hartree): 0.185157 2-ONO2-3-hexoxyl_ts2.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26417878 Electronic state : 2-A Cartesian coordinates (Angs): C -0.773271 1.070499 -0.495422 C 0.568796 0.908958 0.222495 O -1.450285 -0.159324 -0.860986 C -1.677494 2.044916 0.239922 H -0.543322 1.464800 -1.484233 C 1.419369 -0.705877 -0.872211 O 1.390155 1.814852 0.076605 H 0.592137 0.267038 1.113071 N -1.890649 -0.972322 0.158131 O -2.540149 -1.892956 -0.225373 O -1.573938 -0.692947 1.282561 C 2.876562 -0.627904 -0.580937 H 0.859346 -1.521255 -0.425621 H 1.075331 -0.401806 -1.853112 C 3.214800 -0.819432 0.893098 H 3.369778 -1.407054 -1.175994 H 3.264499 0.327070 -0.935600 H 4.291379 -0.887171 1.038026 H 2.852264 0.025073 1.477955 H 2.764097 -1.733269 1.283181 H -1.180414 3.013022 0.257283 H -1.865311 1.730635 1.263013 H -2.624082 2.145196 -0.289017 Rotational constants (GHz): 1.5225400 0.7176600 0.5801200 Vibrational harmonic frequencies (cm-1): i385.4249 29.7964 47.6151 64.6406 102.2876 126.5927 152.4231 194.3065 210.9938 229.7602 266.1377 276.4065 377.5762 398.5410 415.7582 420.6741 481.1739 618.3842 666.9584 746.7103 765.9602 821.3130 871.8998 890.4965 918.8340 930.6860 934.9929 956.5300 1001.5450 1081.7151 1088.9742 1111.4044 1140.7098 1170.9192 1196.8822 1281.4211 1316.5462 1357.5048 1371.6794 1390.0044 1404.8503 1411.9885 1413.4586 1458.4359 1466.2566 1490.4734 1500.1063 1507.9309 1516.1869 1608.5942 1752.3253 3012.0739 3029.2546 3064.2156 3081.4729 3104.1181 3119.8012 3124.8483 3136.0861 3147.6292 3157.9047 3173.7820 3224.6300 Zero-point correction (Hartree): 0.185291 2-ONO2-3-hexoxyl_ts2.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26256504 Electronic state : 2-A Cartesian coordinates (Angs): C -0.824698 0.861693 -0.639725 C 0.290844 0.948346 0.404861 O -1.294597 -0.492242 -0.852181 C -1.933938 1.870105 -0.396581 H -0.380480 1.063379 -1.614134 C 1.786665 -0.180536 -0.558186 O 0.847250 2.032806 0.572811 H 0.290304 0.181277 1.193820 N -1.985097 -1.093269 0.182462 O -2.430961 -2.156006 -0.113632 O -2.051395 -0.513978 1.230838 C 2.878403 -0.313243 0.447241 H 1.198434 -1.057693 -0.805812 H 1.958896 0.502201 -1.382518 C 4.116250 -0.975819 -0.169790 H 3.138036 0.676492 0.823995 H 2.534313 -0.906326 1.296009 H 4.908640 -1.066809 0.571955 H 3.883104 -1.972972 -0.542443 H 4.496874 -0.384643 -1.002296 H -1.495283 2.862409 -0.478014 H -2.374967 1.766384 0.589668 H -2.705720 1.761258 -1.157074 Rotational constants (GHz): 1.5249600 0.6184200 0.5005600 Vibrational harmonic frequencies (cm-1): i408.4815 29.4865 48.8464 60.6385 72.4108 111.4032 121.5888 186.1860 192.6346 240.5420 248.6888 276.5057 338.7475 367.0148 424.9079 439.5472 499.1254 628.4450 663.0937 760.1425 763.8346 820.2080 863.1746 894.5857 916.5192 922.2973 930.2405 970.8357 1002.0923 1056.7777 1096.1447 1126.4375 1141.4740 1162.7232 1214.3113 1316.3072 1321.2582 1341.0614 1352.1316 1383.1061 1403.7578 1405.3787 1411.6094 1478.3490 1488.9857 1494.9872 1501.5715 1508.0624 1512.7351 1610.3926 1755.7814 2997.3902 3063.4843 3070.0576 3085.6076 3110.6429 3111.4170 3125.1099 3138.9589 3139.8037 3160.6640 3185.7288 3223.2090 Zero-point correction (Hartree): 0.185190 2-ONO2-3-hexoxyl_ts2.RStpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26562441 Electronic state : 2-A Cartesian coordinates (Angs): C -0.045733 -1.124154 0.117635 C 1.367398 -0.988169 -0.457248 O -0.813513 -0.137581 -0.606238 C -0.605061 -2.512940 -0.106619 H -0.049413 -0.868238 1.175417 C 2.128586 0.620815 0.672019 O 2.206687 -1.854150 -0.214033 H 1.438630 -0.357684 -1.359796 N -1.935934 0.346006 0.030911 O -2.514449 1.168736 -0.607034 O -2.195892 -0.086313 1.118903 C 1.211533 1.797560 0.694477 H 2.232793 0.045876 1.583854 H 3.046847 0.716282 0.105032 C 1.057483 2.505804 -0.645722 H 0.239113 1.519012 1.108448 H 1.633264 2.500123 1.426540 H 0.461708 3.410505 -0.539172 H 2.033200 2.788014 -1.042604 H 0.561874 1.867044 -1.374654 H 0.054149 -3.233851 0.372076 H -0.646283 -2.733705 -1.172480 H -1.602256 -2.594440 0.320923 Rotational constants (GHz): 1.2037600 0.9582600 0.6192500 Vibrational harmonic frequencies (cm-1): i421.9079 46.2784 50.3736 78.7417 95.4480 147.6114 171.7576 185.3294 205.1928 230.8228 275.6748 289.1141 332.3848 379.7152 428.3371 447.4502 511.4925 653.7812 691.5667 747.2822 754.0126 818.3462 858.2949 898.1646 913.5509 929.3681 936.5546 968.3078 993.1268 1082.2846 1106.3473 1112.8618 1135.2688 1159.4140 1190.8454 1277.2271 1313.6269 1352.6724 1367.1315 1372.8460 1404.6509 1412.6063 1421.8683 1467.5666 1475.0375 1492.1982 1497.5992 1502.8226 1509.7922 1604.5186 1753.2207 2970.1119 2998.5861 3068.9721 3075.7722 3077.8154 3124.4451 3138.2289 3140.2310 3153.0052 3158.8043 3168.5554 3232.1423 Zero-point correction (Hartree): 0.185345 2-ONO2-3-hexoxyl_ts2.RStpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26456122 Electronic state : 2-A Cartesian coordinates (Angs): C 0.916330 0.895138 0.127068 C -0.362689 1.633887 -0.260069 O 0.778237 -0.421216 -0.451393 C 2.119890 1.616554 -0.446854 H 0.976603 0.813793 1.209631 C -1.837257 0.387171 0.612855 O -0.588794 2.729517 0.251989 H -0.765307 1.372635 -1.253730 N 1.606116 -1.395249 0.067518 O 1.483484 -2.448009 -0.476003 O 2.322567 -1.094651 0.979997 C -2.464691 -0.419479 -0.474525 H -1.195493 -0.135021 1.314103 H -2.429061 1.178974 1.053116 C -3.534448 -1.355608 0.104237 H -2.925340 0.244258 -1.207988 H -1.706059 -1.008106 -0.990592 H -3.999300 -1.937411 -0.690595 H -3.095602 -2.049396 0.820628 H -4.313560 -0.789593 0.613957 H 2.147786 2.623685 -0.035271 H 2.035041 1.682722 -1.531591 H 3.040713 1.099101 -0.187297 Rotational constants (GHz): 1.1739000 0.7969800 0.5199600 Vibrational harmonic frequencies (cm-1): i380.5317 40.0613 50.7986 69.4792 81.5581 90.9732 150.7239 176.5353 212.9552 236.2971 245.7894 271.1490 339.0984 384.3365 399.8654 465.2649 478.0648 636.9393 672.4651 749.7698 764.5181 819.4918 879.8693 910.8319 915.6296 919.4168 933.1912 980.1012 1007.0367 1050.7396 1103.5811 1125.2457 1134.5038 1160.4410 1214.4716 1302.4398 1318.8855 1337.6528 1352.6630 1367.4493 1403.8191 1404.3351 1415.0649 1475.7583 1492.0599 1495.2473 1500.4156 1500.7080 1511.9457 1606.8393 1755.4632 2967.2684 3063.7991 3070.2818 3073.8530 3114.0425 3132.7963 3135.1552 3140.0963 3141.0830 3155.3277 3166.9251 3233.0057 Zero-point correction (Hartree): 0.185228 2-ONO2-3-hexoxyl_ts2.RStppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26615265 Electronic state : 2-A Cartesian coordinates (Angs): C -0.102558 0.974961 -0.233609 C 1.206373 1.259655 0.495396 O -0.899939 0.209045 0.695548 C -0.779830 2.288087 -0.579445 H 0.098211 0.382571 -1.123416 C 1.932180 -0.660003 0.940048 O 2.140693 1.740268 -0.147655 H 1.102877 1.440024 1.578753 N -1.985987 -0.446856 0.154581 O -2.644364 -1.011464 0.969854 O -2.136961 -0.393967 -1.034158 C 2.145573 -1.407582 -0.335313 H 2.809378 -0.269325 1.437536 H 1.132545 -0.982586 1.597283 C 0.992393 -2.326731 -0.723040 H 2.370735 -0.695791 -1.135521 H 3.058295 -2.001999 -0.222898 H 1.238679 -2.901885 -1.614008 H 0.772883 -3.029557 0.080879 H 0.079896 -1.772059 -0.938458 H -0.115841 2.858696 -1.225853 H -0.965606 2.863249 0.327751 H -1.720361 2.115279 -1.097052 Rotational constants (GHz): 1.3027300 0.8728500 0.6301800 Vibrational harmonic frequencies (cm-1): i427.7809 38.2104 78.5307 84.7976 97.9035 120.6066 166.0860 176.4669 211.8608 232.1756 249.8264 274.7189 366.9708 375.2046 413.0430 459.2503 490.0297 629.2393 672.8056 749.6481 754.3092 818.4875 870.1217 909.7560 920.7759 938.1039 946.9066 973.0070 1002.6749 1089.8330 1100.8917 1109.1204 1134.2769 1161.3691 1175.1038 1282.9073 1305.3843 1352.7608 1364.7233 1373.7400 1403.5230 1415.6198 1421.7598 1472.4526 1474.9734 1492.4824 1501.6292 1505.1031 1508.6382 1604.2169 1755.5088 2968.1849 3035.4485 3060.7925 3073.4003 3074.5339 3137.0013 3138.0454 3140.5422 3149.7699 3156.7247 3169.5481 3239.1479 Zero-point correction (Hartree): 0.185376 2-ONO2-3-hexoxyl_ts2.RStppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26738982 Electronic state : 2-A Cartesian coordinates (Angs): C 0.233823 0.893759 0.176312 C -0.988693 1.186173 -0.685947 O 1.106356 0.097562 -0.654323 C 0.906269 2.193519 0.574960 H -0.065666 0.319047 1.049115 C -1.632440 -0.784765 -1.182362 O -1.975695 1.697086 -0.157886 H -0.778693 1.328389 -1.759285 N 2.076007 -0.621249 0.014760 O 2.811669 -1.205220 -0.716684 O 2.067012 -0.593551 1.213517 C -1.635767 -1.631267 0.043285 H -2.593860 -0.464193 -1.564196 H -0.879947 -0.990161 -1.933536 C -2.608866 -1.164993 1.120026 H -1.909495 -2.646047 -0.276568 H -0.623355 -1.728512 0.443566 H -2.616157 -1.856300 1.960785 H -2.347521 -0.172154 1.483214 H -3.620533 -1.104916 0.718305 H 0.197180 2.790242 1.145517 H 1.201624 2.752080 -0.313114 H 1.783682 1.999704 1.188248 Rotational constants (GHz): 1.4163900 0.7777600 0.6281400 Vibrational harmonic frequencies (cm-1): i391.6907 47.4563 60.2408 84.2606 91.4289 131.5031 158.5470 200.5439 212.8938 234.9158 260.6143 287.1480 356.2337 385.7977 423.5393 459.7322 480.8422 642.7395 670.8788 749.0684 754.7486 818.5656 878.6266 899.3725 916.8575 935.0110 940.4567 964.3663 994.5559 1086.8104 1102.2090 1113.2094 1135.0592 1162.5214 1197.2994 1273.9697 1305.3257 1352.6010 1368.5531 1370.8699 1403.4953 1414.9348 1420.9758 1471.0198 1475.9763 1492.2093 1498.6809 1500.8118 1507.5998 1608.4896 1755.6002 2970.3160 3001.0593 3069.3010 3073.3121 3073.8471 3138.1739 3139.4981 3140.8475 3150.9737 3157.0960 3165.8799 3236.1809 Zero-point correction (Hartree): 0.185387 2-ONO2-3-hexoxyl_ts2.RStppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26658103 Electronic state : 2-A Cartesian coordinates (Angs): C -0.620820 0.918741 -0.212724 C 0.525585 1.609661 0.517313 O -1.049425 -0.150161 0.658799 C -1.746954 1.907561 -0.446902 H -0.253832 0.504650 -1.147834 C 1.858605 -0.008082 0.843039 O 1.223946 2.406712 -0.106978 H 0.404761 1.687018 1.611158 N -1.790233 -1.148062 0.058938 O -2.173022 -1.971620 0.828981 O -1.952409 -1.089873 -1.127557 C 2.065618 -0.678612 -0.471862 H 2.665758 0.615151 1.206931 H 1.302713 -0.538180 1.606964 C 3.249848 -1.652166 -0.401685 H 1.169062 -1.227889 -0.765287 H 2.260435 0.074913 -1.237484 H 3.395570 -2.142839 -1.363047 H 4.167640 -1.124353 -0.144965 H 3.079007 -2.421360 0.350843 H -1.369872 2.725021 -1.058533 H -2.096947 2.311230 0.503185 H -2.576683 1.429993 -0.963550 Rotational constants (GHz): 1.2162400 0.8019700 0.5607800 Vibrational harmonic frequencies (cm-1): i378.3852 34.9905 57.6518 79.1246 93.7507 99.7583 143.1806 175.5129 215.3307 234.8327 248.9661 269.4625 348.0239 375.0480 416.0589 458.3723 483.5718 624.7812 671.1106 749.4989 770.2756 818.6888 875.0386 912.9387 915.7077 927.7274 936.3362 973.5925 1002.6842 1056.6036 1102.6332 1122.0269 1134.5876 1164.4528 1216.6966 1305.5307 1312.6490 1340.1504 1358.7014 1370.2045 1403.8638 1404.7580 1415.6918 1478.0140 1492.5620 1494.1682 1500.4097 1500.6840 1511.5445 1613.5427 1755.4833 2968.5054 3059.2984 3065.6968 3072.8348 3102.2352 3137.3302 3140.0161 3142.1503 3144.1675 3159.1008 3165.1959 3235.8411 Zero-point correction (Hartree): 0.185350 2-ONO2-3-hexoxyl_ts2.RStptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26672923 Electronic state : 2-A Cartesian coordinates (Angs): C 0.598579 0.816276 0.115225 C -0.778917 0.860185 -0.540475 O 1.297292 -0.259779 -0.546812 C 1.310814 2.138028 -0.099400 H 0.493844 0.586740 1.172856 C -1.500209 -1.078815 -0.055264 O -1.632783 1.615471 -0.080990 H -0.801280 0.553779 -1.600846 N 2.408133 -0.746841 0.112497 O 2.980552 -1.591273 -0.501157 O 2.661875 -0.293712 1.192737 C -2.950098 -1.059900 -0.399669 H -0.820481 -1.619935 -0.701271 H -1.232790 -1.076659 0.996016 C -3.827380 -0.474289 0.698147 H -3.093975 -0.510262 -1.334502 H -3.256840 -2.089945 -0.617199 H -4.876124 -0.484393 0.406082 H -3.728292 -1.053419 1.616994 H -3.537002 0.554143 0.905029 H 0.716896 2.928900 0.354464 H 1.409894 2.341250 -1.165669 H 2.296991 2.123131 0.358956 Rotational constants (GHz): 1.8106000 0.5722100 0.4814300 Vibrational harmonic frequencies (cm-1): i400.6222 32.1170 54.5756 60.8091 91.1246 128.3819 142.0796 173.3617 212.1356 230.5590 260.1827 271.9195 358.6909 380.7017 403.3854 463.0658 473.7057 618.8874 673.3470 739.6793 750.0061 818.9957 901.0584 905.3403 914.0832 933.4184 946.2333 950.6452 991.2891 1084.1313 1106.1325 1108.0366 1134.0648 1159.3031 1185.1744 1278.7137 1304.8223 1349.4967 1366.1390 1373.6466 1404.5610 1414.8820 1415.4340 1459.2830 1473.5984 1491.2154 1500.6236 1503.3983 1512.2803 1620.3368 1758.0457 2960.9669 3020.1101 3059.2012 3068.9354 3075.0233 3130.3677 3135.6990 3136.6957 3155.8843 3156.5600 3168.3640 3231.8614 Zero-point correction (Hartree): 0.184948 2-ONO2-3-hexoxyl_ts2.RStptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42879028 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32238656 T1 diagnostic: 0.022715 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26882199 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29859637 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28407565 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30953254 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08730070 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06937491 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26774598 Electronic state : 2-A Cartesian coordinates (Angs): C 0.628647 0.850995 0.143514 C -0.847817 0.882449 -0.238198 O 1.157296 -0.329123 -0.498974 C 1.316816 2.102166 -0.367470 H 0.726456 0.754114 1.222080 C -1.501711 -0.967834 0.576933 O -1.588423 1.698955 0.305190 H -1.075779 0.481816 -1.241818 N 2.366003 -0.784171 -0.011993 O 2.788906 -1.719493 -0.615071 O 2.837096 -0.219340 0.934556 C -2.984998 -0.863267 0.632575 H -1.061705 -1.623532 -0.165782 H -0.955280 -0.900436 1.510318 C -3.635749 -0.694830 -0.735566 H -3.358466 -1.779677 1.107114 H -3.264918 -0.038008 1.287362 H -4.719889 -0.753132 -0.659110 H -3.383934 0.277304 -1.158025 H -3.304255 -1.472123 -1.425666 H 0.842837 2.968780 0.089461 H 1.209675 2.173197 -1.449862 H 2.373108 2.094829 -0.108452 Rotational constants (GHz): 1.7648200 0.5904100 0.4919400 Vibrational harmonic frequencies (cm-1): i384.5471 48.8464 56.5610 58.9219 92.9788 111.2753 147.3181 181.6426 213.2840 234.6367 270.2486 272.8082 360.1474 394.8718 407.1905 464.8468 474.2851 623.1041 673.7666 741.3122 751.6650 819.0610 891.4398 910.9752 914.6194 927.8211 934.4912 952.8423 991.6723 1085.0127 1106.1616 1110.8161 1134.4962 1162.7278 1194.8744 1280.7587 1307.0501 1352.0400 1369.0371 1376.9693 1404.4740 1411.7921 1415.4978 1457.9774 1471.8545 1492.1705 1500.9612 1501.4553 1514.8286 1624.0142 1757.5084 2960.6612 3012.1794 3064.1703 3074.4984 3104.0840 3129.2388 3134.5377 3135.8909 3146.8293 3155.7684 3167.7845 3227.3756 Zero-point correction (Hartree): 0.185142 2-ONO2-3-hexoxyl_ts2.RStptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26621810 Electronic state : 2-A Cartesian coordinates (Angs): C 0.798590 0.856874 0.168019 C -0.581548 1.208089 -0.382819 O 1.199693 -0.326814 -0.555070 C 1.760801 2.001109 -0.086425 H 0.724757 0.626704 1.228289 C -1.697378 -0.489337 0.252712 O -1.205392 2.139149 0.117782 H -0.764575 0.886049 -1.423141 N 2.221666 -1.058733 0.015393 O 2.549037 -1.993990 -0.644651 O 2.646840 -0.695832 1.075657 C -3.082011 -0.231791 -0.231087 H -1.112427 -1.257443 -0.239737 H -1.512915 -0.376052 1.314934 C -4.035400 -1.344413 0.222961 H -3.423911 0.730090 0.150047 H -3.089264 -0.170500 -1.320805 H -5.045641 -1.148181 -0.133767 H -3.720312 -2.313415 -0.163375 H -4.065787 -1.408454 1.310345 H 1.380062 2.889751 0.413066 H 1.829254 2.201998 -1.155485 H 2.749357 1.767295 0.301966 Rotational constants (GHz): 1.5166900 0.5843000 0.4560600 Vibrational harmonic frequencies (cm-1): i364.7374 30.7481 49.2441 53.0468 72.9492 91.2876 124.5564 173.3172 211.1967 237.2788 245.9368 274.2471 341.6220 369.0205 404.0961 459.2683 478.8808 604.9723 673.7273 749.5703 758.8184 819.3003 886.4984 907.2956 914.1811 922.3768 933.9677 958.6753 991.7056 1053.6357 1105.4164 1125.4745 1133.9198 1158.6077 1212.6722 1305.9906 1317.5194 1338.3907 1348.9689 1370.5362 1404.1052 1404.3264 1415.3573 1476.8516 1492.2276 1494.2336 1501.2798 1501.6675 1512.6146 1628.2643 1757.1476 2959.1476 3063.8165 3070.3588 3075.5220 3115.2012 3128.7822 3134.1552 3139.9232 3140.2265 3156.8148 3168.9761 3228.3929 Zero-point correction (Hartree): 0.184938 2-ONO2-3-hexoxyl_ts2.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26614775 Electronic state : 2-A Cartesian coordinates (Angs): C 0.326037 0.768927 0.163178 C -0.868937 1.045332 -0.749828 O 1.261373 0.050492 -0.670941 C 0.924156 2.074763 0.647618 H 0.026116 0.135410 0.993949 C -1.626467 -0.895223 -1.055423 O -1.842959 1.649781 -0.296724 H -0.618192 1.093269 -1.822256 N 2.242082 -0.652830 -0.000115 O 3.027552 -1.169263 -0.730471 O 2.194467 -0.677490 1.197651 C -2.794871 -1.081666 -0.150618 H -1.836418 -0.796004 -2.112775 H -0.714543 -1.437443 -0.829231 C -2.452225 -1.062674 1.333648 H -3.546658 -0.324030 -0.373072 H -3.243860 -2.048442 -0.412584 H -3.312067 -1.357204 1.932682 H -1.636078 -1.752036 1.558750 H -2.159867 -0.059386 1.640478 H 0.162569 2.617756 1.203926 H 1.236221 2.682140 -0.201804 H 1.778577 1.890873 1.295158 Rotational constants (GHz): 1.5477000 0.6719800 0.5873100 Vibrational harmonic frequencies (cm-1): i420.8880 40.8717 49.6315 76.5893 87.9925 131.2455 173.6773 202.4765 206.4183 237.0837 275.6046 288.6366 341.8316 380.4018 418.1082 465.9050 487.6373 639.9587 677.5162 741.9564 749.9088 820.0903 882.0033 900.9692 917.2838 931.1751 947.2796 962.0603 989.1222 1089.5390 1106.6133 1116.7642 1135.6037 1159.3648 1191.1661 1283.3789 1307.9400 1351.7253 1369.4341 1376.1549 1405.3399 1411.6990 1416.1003 1456.1883 1470.5714 1492.2925 1500.2606 1501.0583 1519.4042 1602.7725 1757.0916 2975.3940 3012.4611 3059.7685 3073.7130 3101.5706 3131.6202 3133.8029 3138.9446 3148.6181 3156.7565 3165.8969 3229.4631 Zero-point correction (Hartree): 0.185379 2-ONO2-3-hexoxyl_ts2.RSttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26534782 Electronic state : 2-A Cartesian coordinates (Angs): C -1.016462 0.828630 -0.316380 C -0.046651 1.537162 0.627220 O -1.613197 -0.285507 0.383217 C -2.148915 1.771199 -0.681824 H -0.498868 0.476285 -1.202475 C 1.505578 0.106746 0.868458 O 0.580249 2.513499 0.222538 H -0.277538 1.400591 1.698323 N -1.230159 -1.557387 0.003598 O -1.715404 -2.405148 0.683550 O -0.486133 -1.678562 -0.929380 C 2.266118 0.071759 -0.411450 H 1.971244 0.617971 1.701967 H 0.925247 -0.766083 1.148792 C 3.458742 -0.886953 -0.295525 H 1.622932 -0.262888 -1.225426 H 2.613283 1.076500 -0.650448 H 4.022479 -0.903902 -1.227345 H 4.131692 -0.577846 0.503917 H 3.122087 -1.901562 -0.083829 H -1.724362 2.652160 -1.158332 H -2.689796 2.081159 0.211787 H -2.841864 1.283807 -1.364513 Rotational constants (GHz): 1.1507100 0.8975400 0.5775600 Vibrational harmonic frequencies (cm-1): i378.3408 28.4215 48.5811 67.1997 80.3105 114.0813 152.4645 188.5832 228.8503 245.8556 254.5824 272.6842 338.6613 382.1790 399.7323 456.9898 491.1770 615.7260 661.7798 742.7652 759.6660 813.8876 871.1787 905.1752 915.5008 923.4184 934.1192 976.3336 1007.7064 1052.6205 1086.2217 1123.9762 1145.8196 1156.1123 1211.3200 1306.6184 1321.4286 1331.5310 1343.8186 1370.0079 1401.4357 1405.5168 1410.3692 1471.8839 1492.0991 1492.9277 1500.4377 1500.5771 1510.4400 1619.4437 1753.4864 2959.2615 3063.3894 3074.2090 3083.3833 3121.7829 3133.7366 3139.8952 3142.8041 3148.7154 3167.1297 3172.1833 3226.1889 Zero-point correction (Hartree): 0.185257 2-ONO2-3-hexoxyl_ts2.RStttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26587523 Electronic state : 2-A Cartesian coordinates (Angs): C 0.771216 1.072604 0.210726 C -0.605382 1.062633 -0.448503 O 1.641713 0.174516 -0.510396 C 1.379400 2.458309 0.093205 H 0.694183 0.762902 1.247859 C -1.182104 -0.962984 -0.188914 O -1.523610 1.697143 0.066518 H -0.589664 0.862341 -1.535351 N 1.979247 -1.016986 0.108213 O 2.591424 -1.745443 -0.607115 O 1.648105 -1.185940 1.246957 C -2.618147 -1.011493 -0.585922 H -0.455180 -1.389122 -0.872145 H -0.942100 -1.060269 0.863589 C -3.569548 -0.619442 0.536138 H -2.777180 -0.372960 -1.459779 H -2.837263 -2.030753 -0.925474 H -4.605277 -0.674242 0.205122 H -3.452136 -1.289476 1.388472 H -3.365991 0.397732 0.865539 H 0.717728 3.170009 0.582336 H 1.486619 2.739644 -0.954078 H 2.357874 2.483129 0.568328 Rotational constants (GHz): 1.4356900 0.7188200 0.5393200 Vibrational harmonic frequencies (cm-1): i404.7239 41.6635 56.9173 67.4613 68.8254 127.0705 136.8662 191.8412 222.6658 240.8214 258.8242 270.6911 351.4509 388.0662 411.4332 447.3239 484.1832 613.4201 661.2852 739.2790 741.2506 812.2764 902.1538 911.7340 915.7845 922.6248 949.3357 956.0853 1003.9555 1079.3570 1092.7898 1108.7004 1151.6587 1155.4970 1186.6648 1280.1837 1312.4385 1330.5870 1367.0505 1374.2189 1405.0285 1410.5228 1414.9298 1459.3197 1474.5191 1490.9877 1500.0384 1503.1581 1512.7119 1619.4456 1756.7341 2950.5090 3021.4862 3059.7058 3069.2127 3073.9721 3124.3587 3136.4515 3148.2375 3156.2000 3166.8274 3169.1158 3225.7167 Zero-point correction (Hartree): 0.184950 2-ONO2-3-hexoxyl_ts2.RStttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26687728 Electronic state : 2-A Cartesian coordinates (Angs): C 0.787669 1.097982 0.161594 C -0.704938 1.037692 -0.147970 O 1.467713 0.118171 -0.652892 C 1.335397 2.455808 -0.237686 H 0.965359 0.895588 1.212739 C -1.181873 -0.941574 0.455702 O -1.489393 1.717788 0.509356 H -0.939169 0.730939 -1.184005 N 1.961451 -1.007066 -0.016516 O 2.383717 -1.816033 -0.780933 O 1.928274 -1.050471 1.180348 C -2.669022 -0.976603 0.505611 H -0.694937 -1.475583 -0.355414 H -0.643129 -0.933827 1.394880 C -3.337528 -0.700653 -0.836218 H -2.956984 -1.974027 0.861351 H -3.019661 -0.266320 1.254327 H -4.409970 -0.876871 -0.777734 H -3.187104 0.337840 -1.129086 H -2.932347 -1.346084 -1.617084 H 0.801079 3.222603 0.319377 H 1.187615 2.627686 -1.303547 H 2.398371 2.515976 -0.013418 Rotational constants (GHz): 1.3874900 0.7378500 0.5580500 Vibrational harmonic frequencies (cm-1): i388.4132 43.3809 47.2722 69.9983 84.0415 101.3889 140.2003 197.4935 224.9943 240.6320 266.1279 274.6534 356.3278 396.7144 412.5900 449.2219 485.0577 619.6808 660.5858 741.4389 742.8547 812.6117 893.1855 915.6030 916.9718 927.1238 933.6838 956.1634 1004.3443 1079.8084 1093.1068 1111.9545 1153.1984 1156.1681 1199.9515 1282.2255 1312.8596 1334.3774 1369.6916 1377.1590 1405.4682 1411.2889 1411.6172 1458.4860 1477.3292 1491.6910 1499.6180 1501.3131 1515.3202 1624.6078 1756.3523 2948.7249 3014.0149 3063.0992 3073.6059 3104.1542 3119.6863 3134.8706 3146.0732 3148.1158 3166.1870 3170.3777 3228.4980 Zero-point correction (Hartree): 0.185113 2-ONO2-3-hexoxyl_ts2.RStttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26539221 Electronic state : 2-A Cartesian coordinates (Angs): C 1.156376 0.931459 0.195251 C -0.209621 1.389079 -0.308812 O 1.585675 -0.212506 -0.573482 C 2.178221 2.026752 -0.050150 H 1.101020 0.672596 1.247627 C -1.419955 -0.307115 0.101080 O -0.798044 2.289393 0.283943 H -0.390416 1.192416 -1.381824 N 1.542981 -1.447398 0.049844 O 1.793217 -2.343350 -0.693244 O 1.280824 -1.491449 1.217880 C -2.800380 0.144040 -0.228824 H -0.955570 -1.023116 -0.570217 H -1.160312 -0.421113 1.146771 C -3.812303 -0.982907 0.012314 H -3.051842 1.011535 0.379646 H -2.848472 0.458903 -1.273075 H -4.819941 -0.645692 -0.227115 H -3.588237 -1.851525 -0.606453 H -3.798804 -1.299651 1.054813 H 1.857586 2.923860 0.475176 H 2.250331 2.249003 -1.114511 H 3.156381 1.720019 0.314335 Rotational constants (GHz): 1.2411800 0.7534200 0.5172100 Vibrational harmonic frequencies (cm-1): i372.7443 39.9512 60.0189 69.6629 77.1053 89.2883 103.0883 195.4484 225.3700 240.6435 246.0432 266.8033 342.8439 371.8391 407.4765 448.1573 484.9175 601.3445 661.2771 741.5762 763.8686 813.1446 895.6850 917.4053 920.9596 925.7471 926.2062 963.0058 1004.6189 1054.2204 1086.1291 1128.5116 1151.5005 1156.2440 1216.1433 1311.3561 1318.0894 1334.8900 1338.2147 1369.6624 1404.6772 1405.1500 1412.2892 1479.4590 1491.7283 1493.3514 1500.1585 1501.1708 1512.4787 1624.9093 1756.8360 2946.2304 3064.1951 3069.6834 3074.8969 3117.1513 3121.8856 3140.4029 3141.4623 3149.3110 3167.2906 3171.8921 3224.5308 Zero-point correction (Hartree): 0.185077 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.2-ONO2-3-hexoxyl.15Hshift.RSdpt 7.492e+42 0.00 0.00 7.492e+42 44.9 TS.2-ONO2-3-hexoxyl.15Hshift.RSupt 7.680e+42 0.61 0.61 2.748e+42 16.5 TS.2-ONO2-3-hexoxyl.15Hshift.RSdpm 5.348e+42 0.52 0.52 2.204e+42 13.2 TS.2-ONO2-3-hexoxyl.15Hshift.RSupm 6.669e+42 0.89 0.89 1.477e+42 8.85 TS.2-ONO2-3-hexoxyl.15Hshift.RSutm 9.381e+42 1.66 1.66 5.718e+41 3.43 TS.2-ONO2-3-hexoxyl.15Hshift.RSumm 6.806e+42 1.70 1.70 3.866e+41 2.32 TS.2-ONO2-3-hexoxyl.15Hshift.RSumt 8.095e+42 1.84 1.84 3.628e+41 2.17 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmt 4.795e+42 1.54 1.54 3.573e+41 2.14 TS.2-ONO2-3-hexoxyl.15Hshift.RSutt 8.999e+42 1.93 1.93 3.447e+41 2.06 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmp 3.313e+42 1.41 1.41 3.086e+41 1.85 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmm 2.816e+42 1.57 1.57 1.983e+41 1.19 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtm 3.345e+42 1.95 1.95 1.247e+41 0.747 TS.2-ONO2-3-hexoxyl.15Hshift.RSupp 5.406e+42 2.52 2.52 7.643e+40 0.458 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtt 5.755e+42 2.96 2.96 3.860e+40 0.231 TS.2-ONO2-3-hexoxyl.15Hshift.RSutp 8.402e+42 6.27 6.27 2.105e+38 0.00126 TS.2-ONO2-3-hexoxyl.15Hshift.RSump 4.852e+42 6.35 6.35 1.063e+38 0.000637 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtp 7.365e+42 8.23 8.23 6.824e+36 4.09e-05 Total 1.669e+43 100 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27083062 Electronic state : 2-A Cartesian coordinates (Angs): C -1.220999 -2.023840 -0.233271 C -1.925021 -0.854070 -0.878252 C -0.941708 0.584305 0.952632 O -0.415921 -0.542100 1.575138 C -2.215435 0.223906 0.170341 H -0.628429 -1.500440 0.720489 H -1.876772 -2.736328 0.261850 H -0.446246 -2.503663 -0.824081 H -2.871653 -1.176099 -1.319918 H -1.314432 -0.443870 -1.680246 H -2.655226 1.114018 -0.279091 H -2.930533 -0.162519 0.898645 H -1.244470 1.273203 1.754286 C 0.155141 1.299918 0.146467 O 0.807066 0.329912 -0.703317 C -0.336697 2.401777 -0.766349 H 0.896941 1.682286 0.842410 N 1.896869 -0.332431 -0.150184 O 2.477580 0.184320 0.755132 O 2.142252 -1.353904 -0.714946 H -0.943420 3.104183 -0.194551 H -0.945954 1.997950 -1.573654 H 0.502614 2.940495 -1.200320 Rotational constants (GHz): 1.4698800 0.9906600 0.7925100 Vibrational harmonic frequencies (cm-1): i1364.6273 64.8375 75.3205 82.7718 107.7332 200.7412 235.1919 274.0757 279.2247 337.9131 340.8798 400.7873 461.1941 477.0475 527.3372 578.5487 650.5436 712.3138 757.2609 804.5852 818.1700 868.3614 893.7554 913.5935 929.2300 956.8275 988.8427 1052.5520 1070.3727 1080.2203 1116.9423 1134.8042 1172.8832 1191.0890 1209.6547 1242.8994 1270.8222 1281.3573 1344.2550 1352.4774 1364.5862 1370.1182 1386.0506 1415.7419 1430.8589 1454.6772 1480.7194 1492.0150 1494.2316 1512.4401 1533.0224 1761.7511 2993.9822 3054.4455 3072.7372 3076.0093 3107.1210 3118.8964 3131.8735 3137.8504 3149.4681 3160.8775 3192.1614 Zero-point correction (Hartree): 0.184871 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27090149 Electronic state : 2-A Cartesian coordinates (Angs): C 3.090484 -0.520016 -0.543888 C 1.902985 -1.431610 -0.355984 C 0.715296 0.514243 0.685408 O 1.863463 1.298220 0.577576 C 1.077169 -0.967789 0.846682 H 2.659157 0.581178 -0.126069 H 3.918897 -0.706473 0.135432 H 3.423578 -0.356594 -1.564762 H 2.233940 -2.459327 -0.185953 H 1.278023 -1.445932 -1.249037 H 0.182126 -1.574986 0.975741 H 1.670171 -1.055947 1.758243 H 0.207874 0.845787 1.596970 C -0.165692 0.810737 -0.540561 O -1.112632 -0.241823 -0.878598 C -0.812391 2.178560 -0.498907 H 0.484753 0.748542 -1.413925 N -2.091005 -0.526307 0.041569 O -2.037223 0.018332 1.111380 O -2.888979 -1.320284 -0.348336 H -0.020429 2.920137 -0.406850 H -1.480115 2.277636 0.353538 H -1.365072 2.369817 -1.416990 Rotational constants (GHz): 1.8068000 0.7762400 0.6558900 Vibrational harmonic frequencies (cm-1): i1523.1725 56.3951 75.9801 90.0716 135.6203 186.5664 214.9018 232.6343 280.7590 342.1589 367.6673 418.3799 438.2926 456.0892 484.7997 591.8496 652.4761 683.4627 763.6898 822.9338 833.6503 855.0744 888.9709 914.2724 932.8337 962.6668 1008.7453 1046.5309 1055.9001 1082.2761 1122.4425 1128.1974 1166.5397 1193.1544 1206.3759 1245.0810 1271.9342 1283.8875 1308.6240 1347.8993 1365.9317 1367.9274 1394.9813 1409.1997 1414.6297 1459.6594 1486.5739 1494.6123 1499.4360 1507.8165 1535.3183 1747.0855 3045.5640 3056.3753 3081.1784 3081.7141 3099.7185 3106.8587 3112.6608 3134.5529 3156.3542 3167.8533 3188.4225 Zero-point correction (Hartree): 0.184678 TS.2-ONO2-3-hexoxyl.15Hshift.RSdmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27080302 Electronic state : 2-A Cartesian coordinates (Angs): C -1.996186 -1.744381 0.039134 C -1.989124 -0.717250 -1.068779 C -1.139462 0.922462 0.664855 O -1.320821 -0.018523 1.667820 C -2.133625 0.691937 -0.485086 H -1.557387 -1.118550 1.014090 H -2.984982 -2.042884 0.379539 H -1.326054 -2.589201 -0.090023 H -2.820470 -0.895206 -1.755678 H -1.070117 -0.790116 -1.645533 H -2.018963 1.457075 -1.252669 H -3.130799 0.805663 -0.056738 H -1.392546 1.897439 1.106479 C 0.342134 1.032387 0.277784 O 0.738258 -0.291351 -0.153760 C 0.634704 2.048069 -0.805797 H 0.893079 1.256775 1.188574 N 2.073602 -0.596031 -0.009578 O 2.800489 0.243529 0.442322 O 2.340772 -1.699451 -0.372894 H 0.200256 3.011069 -0.536184 H 0.205450 1.728037 -1.754560 H 1.707083 2.179134 -0.930814 Rotational constants (GHz): 1.6332900 0.8160800 0.6860900 Vibrational harmonic frequencies (cm-1): i1386.4648 55.9024 70.7120 83.4490 95.8215 180.9024 226.9340 241.0890 268.0543 330.3374 362.6718 396.3205 461.9188 488.1679 524.0028 582.6770 644.2499 702.7419 788.3087 815.6608 822.2525 867.1432 890.9325 913.9325 932.9154 970.9463 984.0415 1056.0073 1073.1940 1082.3079 1122.2308 1132.1272 1170.2226 1181.2875 1214.7305 1250.0431 1276.1931 1284.0750 1341.2613 1354.2418 1360.9890 1368.1798 1383.6676 1413.8161 1428.2604 1455.7515 1480.9335 1491.7314 1498.4289 1512.7396 1538.5173 1751.5818 2991.6196 3056.5770 3072.1018 3077.7771 3107.9758 3120.3876 3125.1419 3138.9750 3146.0299 3161.4522 3190.6939 Zero-point correction (Hartree): 0.184790 TS.2-ONO2-3-hexoxyl.15Hshift.RSdpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27208110 Electronic state : 2-A Cartesian coordinates (Angs): C 2.895555 -0.931510 -0.588229 C 1.594198 -1.583226 -0.199294 C 0.844945 0.646223 0.716854 O 2.052496 1.200874 0.307832 C 0.991835 -0.858225 1.004689 H 2.667491 0.262892 -0.336280 H 3.732433 -1.152615 0.070403 H 3.170620 -0.983371 -1.637659 H 1.753769 -2.632099 0.065630 H 0.893119 -1.572653 -1.031856 H 0.031097 -1.284726 1.293688 H 1.660794 -0.958592 1.861245 H 0.580989 1.134227 1.666668 C -0.262279 0.992723 -0.288597 O -1.537003 0.608473 0.292743 C -0.364835 2.482814 -0.529160 H -0.122931 0.454484 -1.222714 N -2.084311 -0.591654 -0.099567 O -1.538159 -1.216353 -0.967254 O -3.080188 -0.863888 0.494826 H 0.585935 2.845579 -0.911854 H -0.584621 3.001088 0.404214 H -1.152198 2.701726 -1.247265 Rotational constants (GHz): 1.6077200 0.8219900 0.6324300 Vibrational harmonic frequencies (cm-1): i1427.4375 51.6345 71.4825 86.1459 94.7483 188.5461 216.2125 253.9121 271.1158 334.8694 365.5948 403.1594 422.6189 463.8401 485.2025 584.9343 648.8912 680.1934 742.3075 815.5465 843.5675 853.1816 895.3050 920.9334 923.7212 978.8333 1003.9851 1054.3006 1056.1850 1083.4188 1117.0307 1135.4569 1171.8526 1186.9601 1205.0164 1245.9251 1274.7377 1278.2347 1309.3934 1344.9354 1348.4363 1371.2624 1401.5725 1410.0744 1415.5486 1461.1963 1488.4372 1493.9817 1498.2281 1500.8211 1549.3767 1747.4325 2991.1756 3053.2476 3075.5971 3076.2587 3106.0127 3120.6167 3133.9766 3141.9502 3157.9920 3171.2188 3187.5533 Zero-point correction (Hartree): 0.184454 TS.2-ONO2-3-hexoxyl.15Hshift.RSdpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43526626 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32724671 T1 diagnostic: 0.020810 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27923327 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30731233 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28910458 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31395893 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07169016 E(UHF/Aug-CC-pVTZ) (Hartree): -588.05934843 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27295255 Electronic state : 2-A Cartesian coordinates (Angs): C -2.853513 -0.737130 1.007788 C -1.842037 -1.537321 0.224576 C -1.061960 0.634021 -0.758585 O -2.076422 1.323325 -0.101138 C -1.492570 -0.805819 -1.073665 H -2.579292 0.440870 0.688796 H -3.877685 -0.831502 0.654672 H -2.784172 -0.787872 2.090510 H -2.243063 -2.523913 -0.020988 H -0.940243 -1.704537 0.814484 H -0.713091 -1.323641 -1.628587 H -2.378149 -0.743011 -1.708014 H -0.901100 1.153365 -1.713577 C 0.221140 0.733812 0.076500 O 1.191055 -0.078366 -0.628702 C 0.711730 2.158072 0.206722 H 0.043479 0.291169 1.055377 N 2.275337 -0.496794 0.112138 O 2.285493 -0.248029 1.285540 O 3.085260 -1.084770 -0.534191 H -0.078428 2.762814 0.647313 H 0.951266 2.559144 -0.778367 H 1.593286 2.213582 0.841325 Rotational constants (GHz): 1.7831500 0.7016500 0.6123200 Vibrational harmonic frequencies (cm-1): i1485.6484 40.2843 65.1321 84.2574 104.3253 171.8077 222.2471 228.4292 279.1603 328.0815 391.1427 405.6132 451.0806 457.1003 482.5526 584.5117 645.7339 695.0289 747.1492 820.4472 849.1056 856.8802 903.6612 920.0262 926.8411 971.7311 996.8976 1051.9709 1060.3178 1096.6396 1122.7803 1127.7067 1166.4071 1192.6269 1202.6293 1244.4974 1274.3904 1278.0235 1305.4905 1349.2694 1356.5298 1368.1591 1395.8160 1411.1081 1416.2843 1458.6942 1485.6763 1495.2712 1498.4184 1503.5433 1538.0988 1752.5348 3001.5914 3055.7712 3074.2257 3080.0195 3102.2817 3109.8203 3122.2167 3144.0187 3153.1718 3166.6562 3189.2540 Zero-point correction (Hartree): 0.184489 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27021902 Electronic state : 2-A Cartesian coordinates (Angs): C 3.300301 0.136074 0.098424 C 2.503254 -0.776455 -0.800126 C 0.504215 -0.272802 0.624855 O 1.284864 0.520450 1.457781 C 1.344712 -1.390462 -0.011867 H 2.417296 0.580407 0.875804 H 3.972100 -0.375995 0.783082 H 3.766323 0.999233 -0.368777 H 3.135540 -1.577395 -1.192331 H 2.120168 -0.229373 -1.663224 H 0.708064 -2.013452 -0.639297 H 1.740541 -2.010139 0.793966 H -0.231106 -0.757052 1.278271 C -0.268372 0.544343 -0.438785 O -1.626579 0.803535 0.006612 C 0.295217 1.925974 -0.686832 H -0.337366 -0.020082 -1.367650 N -2.465989 -0.284047 -0.024392 O -2.017586 -1.329805 -0.416535 O -3.569688 -0.043765 0.352006 H 1.331445 1.846459 -1.011232 H 0.274642 2.511047 0.228834 H -0.279776 2.431328 -1.459631 Rotational constants (GHz): 2.2472600 0.6462800 0.5863400 Vibrational harmonic frequencies (cm-1): i1564.8106 44.5411 75.5030 104.7265 124.4891 214.2008 220.5829 259.9625 305.0992 315.3757 363.5933 410.9426 430.2684 465.3244 548.1911 606.9293 641.9116 707.9771 754.2930 824.0914 835.5668 864.6371 891.9355 919.5372 934.6558 979.5388 991.3766 1034.7857 1050.9466 1065.8074 1117.4121 1126.2119 1169.0391 1186.1288 1199.6154 1242.4607 1263.6091 1272.6858 1339.3563 1344.3429 1364.9123 1370.1178 1381.5140 1414.5922 1430.7718 1459.5333 1484.6418 1489.3020 1495.5113 1503.1914 1538.9775 1746.2055 3030.0903 3051.9939 3076.9080 3086.8650 3097.2737 3106.8653 3111.9788 3133.0310 3161.2779 3175.5864 3185.4750 Zero-point correction (Hartree): 0.184860 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26022573 Electronic state : 2-A Cartesian coordinates (Angs): C 2.473166 -1.334156 0.657730 C 2.822986 0.094210 0.319906 C 0.619005 0.179359 -0.981494 O 0.402204 -1.148421 -0.641685 C 2.118818 0.534332 -0.968986 H 1.320047 -1.446786 0.214327 H 3.010846 -2.084706 0.083404 H 2.426203 -1.580540 1.714684 H 3.901325 0.193026 0.167871 H 2.563330 0.749916 1.146276 H 2.248144 1.603594 -1.145965 H 2.570877 0.008325 -1.810960 H 0.288980 0.267874 -2.026332 C -0.271000 1.144806 -0.187969 O -1.652852 0.819708 -0.497628 C 0.031512 1.338695 1.288339 H -0.209995 2.116729 -0.680947 N -2.227110 -0.296681 0.099586 O -1.823741 -0.643076 1.169504 O -3.126941 -0.742210 -0.540265 H 0.858400 2.041643 1.380508 H 0.288079 0.407680 1.785210 H -0.832752 1.768536 1.790266 Rotational constants (GHz): 2.0720000 0.7091500 0.6837700 Vibrational harmonic frequencies (cm-1): i1438.8577 33.4844 43.9830 75.9681 138.3841 225.5351 239.3041 251.7988 283.5793 343.1427 376.5084 390.9292 405.7692 464.3461 538.3921 641.1339 657.1292 707.2789 768.2359 795.7426 822.6405 855.3095 876.0256 902.3309 918.9814 971.0101 986.4744 1031.3975 1066.0799 1079.6559 1129.6726 1131.6920 1152.5784 1189.6022 1209.7981 1266.0047 1279.4993 1285.3092 1350.0557 1354.3117 1370.8238 1379.5927 1389.2415 1414.7137 1430.3242 1459.9663 1478.5324 1490.8442 1500.7922 1515.1957 1539.7084 1763.1734 2995.0536 3053.5333 3071.8031 3081.1934 3089.1662 3107.8093 3112.4200 3145.8649 3154.2915 3177.6372 3188.6127 Zero-point correction (Hartree): 0.184872 TS.2-ONO2-3-hexoxyl.15Hshift.RSdtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26836970 Electronic state : 2-A Cartesian coordinates (Angs): C -3.288192 0.445676 -0.528562 C -2.694961 0.647552 0.844144 C -0.836603 -0.896551 0.139386 O -1.467836 -1.118336 -1.077305 C -1.869943 -0.580267 1.234097 H -2.429798 -0.282662 -1.090970 H -4.172386 -0.186593 -0.551502 H -3.396971 1.330502 -1.149441 H -3.485481 0.795341 1.584538 H -2.070406 1.541037 0.871013 H -1.370559 -0.440991 2.192868 H -2.527056 -1.446921 1.319421 H -0.359772 -1.845997 0.412413 C 0.282565 0.165645 0.059858 O 1.488946 -0.613646 -0.168293 C 0.114994 1.169987 -1.060070 H 0.392471 0.657764 1.025168 N 2.675199 0.012142 0.145564 O 2.624678 1.095669 0.660780 O 3.635231 -0.634971 -0.134618 H -0.820991 1.714195 -0.945598 H 0.087701 0.649287 -2.014175 H 0.931538 1.888066 -1.050321 Rotational constants (GHz): 2.5518600 0.5564400 0.5438200 Vibrational harmonic frequencies (cm-1): i1565.1807 35.3413 79.2182 91.7354 111.5285 197.4638 217.7757 241.4702 283.3037 313.2538 351.7130 410.5733 441.4203 470.1896 541.7441 609.9480 637.3257 723.1453 741.1164 821.2190 847.2199 864.2361 890.3561 916.5565 926.0266 980.2773 989.3937 1044.8167 1055.0252 1066.0015 1116.7033 1122.3827 1161.9954 1178.5379 1196.9767 1240.4759 1269.9974 1270.6770 1341.2103 1347.6877 1361.5199 1370.5262 1373.3713 1416.6939 1428.3521 1458.3563 1482.9223 1492.8279 1497.1309 1503.9606 1538.5549 1749.6740 3022.6358 3053.9743 3075.9092 3088.7474 3102.4737 3109.7555 3114.7054 3128.4235 3162.3431 3175.5107 3188.3417 Zero-point correction (Hartree): 0.184629 TS.2-ONO2-3-hexoxyl.15Hshift.RSumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27039677 Electronic state : 2-A Cartesian coordinates (Angs): C -2.693999 -1.497510 0.023737 C -2.958277 -0.067322 -0.369929 C -0.760177 0.571098 0.618975 O -0.592560 -0.742654 1.050470 C -1.634399 0.642614 -0.639812 H -1.670686 -1.379836 0.706160 H -3.437487 -1.973758 0.656182 H -2.370929 -2.138559 -0.793264 H -3.494372 0.451275 0.427119 H -3.587834 -0.022043 -1.262755 H -1.105199 0.155170 -1.461406 H -1.801697 1.685140 -0.909752 H -1.221786 1.186018 1.405825 C 0.655217 1.130022 0.387488 O 1.300615 0.344882 -0.630207 C 0.674657 2.559378 -0.111542 H 1.220723 1.033415 1.310101 N 1.987361 -0.783041 -0.188474 O 2.339793 -0.819640 0.951609 O 2.179561 -1.569489 -1.061512 H 0.067313 3.185545 0.541302 H 0.280009 2.623012 -1.123785 H 1.693005 2.941433 -0.112783 Rotational constants (GHz): 1.5703000 0.8017100 0.6407200 Vibrational harmonic frequencies (cm-1): i1413.2043 43.8459 64.8001 90.2422 96.8352 187.4335 230.7906 254.4131 262.8307 295.2674 323.1078 391.7840 451.2271 477.7519 531.7660 580.5425 628.9095 692.4915 748.1257 805.0571 817.4325 888.4100 903.0470 921.0359 925.1972 962.7901 987.5192 1040.5133 1060.0608 1091.7779 1129.5543 1150.9581 1163.7784 1183.5867 1230.4353 1254.2179 1270.9307 1320.8072 1341.7015 1354.1271 1365.5671 1368.6719 1384.7096 1415.6910 1430.2807 1458.6771 1480.0289 1490.0698 1492.4228 1510.2923 1565.9799 1767.2064 2983.6184 3048.7350 3070.7462 3077.8842 3093.1084 3108.3656 3128.3237 3144.1946 3154.3320 3165.2405 3188.3820 Zero-point correction (Hartree): 0.184640 TS.2-ONO2-3-hexoxyl.15Hshift.RSump ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26325755 Electronic state : 2-A Cartesian coordinates (Angs): C 3.194144 -0.828119 -0.364503 C 2.598903 -0.511814 0.984748 C 0.853705 0.829028 -0.155124 O 1.424825 0.534154 -1.393804 C 1.091475 -0.306192 0.843507 H 2.514548 -0.127407 -1.118837 H 4.229555 -0.538492 -0.518753 H 2.989215 -1.834872 -0.721442 H 3.052146 0.391277 1.397494 H 2.794181 -1.321565 1.692344 H 0.635823 -1.220641 0.458300 H 0.626701 -0.073776 1.800027 H 1.291961 1.749177 0.262238 C -0.616660 1.182037 -0.432113 O -1.378363 0.046439 -0.920772 C -1.272362 2.000647 0.667955 H -0.611590 1.775733 -1.345537 N -1.956586 -0.821030 -0.025128 O -1.800202 -0.629112 1.149545 O -2.572864 -1.690723 -0.557225 H -0.889914 3.018028 0.597648 H -1.068176 1.615287 1.661420 H -2.350741 2.034885 0.522220 Rotational constants (GHz): 1.7079000 0.7205500 0.6600600 Vibrational harmonic frequencies (cm-1): i1385.7137 47.1400 64.6054 93.3757 134.9053 187.6601 217.2110 230.9267 289.3305 309.6478 322.8449 396.3688 458.3755 475.3870 533.2253 569.7805 642.0437 695.1138 764.9334 815.1158 819.5353 889.0069 895.3946 925.7737 927.4071 965.1905 991.9104 1029.6345 1058.1861 1101.2018 1131.4059 1151.9170 1168.9855 1176.6139 1233.8869 1257.5184 1279.3909 1324.3677 1336.5131 1360.4691 1371.6546 1378.9923 1393.5489 1420.1992 1435.2675 1457.6875 1474.2977 1489.3514 1495.6423 1506.4762 1564.5652 1747.7563 2972.6225 3053.2006 3074.0502 3084.1391 3096.7943 3108.6898 3108.9457 3141.7566 3150.9357 3183.4947 3187.7194 Zero-point correction (Hartree): 0.184919 TS.2-ONO2-3-hexoxyl.15Hshift.RSumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27020325 Electronic state : 2-A Cartesian coordinates (Angs): C -3.280282 -1.120420 0.223139 C -3.110813 0.078240 -0.676021 C -0.968389 0.582212 0.480481 O -1.181032 -0.492361 1.341695 C -1.623054 0.347196 -0.886942 H -2.348339 -0.978143 1.016558 H -4.190233 -1.158518 0.815019 H -3.054480 -2.073079 -0.250496 H -3.581665 0.956023 -0.229484 H -3.595645 -0.091058 -1.641021 H -1.150759 -0.514239 -1.361041 H -1.467960 1.217424 -1.524642 H -1.380114 1.508132 0.908430 C 0.549701 0.796686 0.404948 O 1.060080 -0.323241 -0.350942 C 0.944892 2.102073 -0.254286 H 0.946213 0.732769 1.415484 N 2.377989 -0.648612 -0.119621 O 2.987188 -0.002551 0.687352 O 2.755168 -1.564785 -0.780763 H 0.498221 2.937792 0.282984 H 0.609402 2.129772 -1.289717 H 2.025870 2.220992 -0.231373 Rotational constants (GHz): 2.0683400 0.6037700 0.5515900 Vibrational harmonic frequencies (cm-1): i1381.3389 52.5266 68.1072 79.6750 92.2956 176.3249 218.3641 223.3120 265.4965 270.4388 333.1861 394.0728 452.8156 479.2814 529.6276 583.3342 614.2391 689.9614 776.2684 815.0324 821.3573 889.2871 898.3412 923.4133 934.1913 976.2487 988.4989 1043.5777 1060.2784 1093.0623 1133.7694 1147.1865 1167.4603 1174.2384 1235.5228 1258.4828 1277.1355 1327.0679 1338.1243 1360.2186 1368.2500 1375.1900 1387.2184 1413.5786 1432.1994 1458.5516 1480.9012 1490.0974 1493.5847 1507.2266 1569.3731 1752.8415 2985.8101 3050.9771 3077.1580 3079.9710 3093.9921 3109.1889 3131.5991 3133.5762 3155.1078 3164.2532 3188.2062 Zero-point correction (Hartree): 0.184670 TS.2-ONO2-3-hexoxyl.15Hshift.RSupm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27156786 Electronic state : 2-A Cartesian coordinates (Angs): C -3.406759 -0.565537 0.245958 C -2.386569 -1.381809 -0.505749 C -0.800230 0.522000 -0.328043 O -1.771982 1.273769 0.331013 C -0.982714 -0.976866 -0.063240 H -2.843305 0.530267 0.327325 H -4.354793 -0.390812 -0.254491 H -3.535218 -0.852295 1.287256 H -2.489573 -1.222004 -1.580318 H -2.535813 -2.449276 -0.322924 H -0.853494 -1.165940 1.004556 H -0.225670 -1.544443 -0.605647 H -0.836549 0.695360 -1.414041 C 0.548182 1.053483 0.185537 O 1.610661 0.367958 -0.517921 C 0.737704 2.521933 -0.122276 H 0.633903 0.854940 1.250179 N 2.177669 -0.726734 0.107169 O 1.843189 -0.983637 1.228827 O 2.969204 -1.290141 -0.582142 H -0.060187 3.087005 0.355007 H 0.691151 2.692576 -1.197580 H 1.699611 2.868947 0.249156 Rotational constants (GHz): 1.6892200 0.7213200 0.5648800 Vibrational harmonic frequencies (cm-1): i1379.9546 53.6604 67.0661 87.0107 96.0495 183.0645 216.7749 230.6352 271.3143 309.7921 344.6886 408.1530 433.7495 458.7988 498.4819 538.5398 628.6939 694.4290 743.0458 815.0930 823.7055 890.9374 915.2984 920.7074 928.1663 977.6524 1000.5927 1059.5126 1079.2169 1097.2200 1121.0846 1140.2782 1166.6125 1183.4543 1232.2076 1253.2771 1275.3338 1305.8087 1340.7012 1350.4216 1362.4393 1379.1043 1387.9497 1412.0977 1416.1833 1458.2227 1476.4793 1490.0637 1490.6407 1500.3159 1562.2916 1754.1486 2985.0123 3050.8642 3068.0048 3075.3587 3096.4925 3108.3023 3123.9764 3144.3852 3161.1981 3165.5873 3187.6252 Zero-point correction (Hartree): 0.184527 TS.2-ONO2-3-hexoxyl.15Hshift.RSupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26916850 Electronic state : 2-A Cartesian coordinates (Angs): C 3.508784 -0.308411 -0.035130 C 2.466317 -1.364982 0.227226 C 0.725049 0.411808 0.221846 O 1.718618 1.378884 0.028788 C 1.134196 -0.936953 -0.381323 H 2.849902 0.727711 0.069487 H 4.318477 -0.236016 0.685286 H 3.865833 -0.272041 -1.061943 H 2.340558 -1.515352 1.300589 H 2.773336 -2.324135 -0.198470 H 1.230612 -0.823920 -1.464506 H 0.359698 -1.678321 -0.186862 H 0.520418 0.283758 1.288221 C -0.507090 1.003212 -0.490983 O -1.495829 0.018527 -0.894749 C -1.122748 2.175868 0.240894 H -0.159776 1.320712 -1.473792 N -2.145051 -0.675864 0.097784 O -1.762156 -0.539984 1.228151 O -3.027022 -1.364541 -0.310538 H -0.362854 2.950845 0.330846 H -1.451070 1.896549 1.238943 H -1.965721 2.574922 -0.320677 Rotational constants (GHz): 1.9106200 0.6982400 0.5771800 Vibrational harmonic frequencies (cm-1): i1368.7879 55.3644 70.3190 74.5384 134.1302 179.1922 213.7803 238.8960 249.2874 308.5529 357.2804 396.9179 429.2294 463.4478 503.4195 533.2738 638.7272 693.1140 766.6817 819.0358 822.9728 886.1865 893.1450 921.5976 935.1971 967.3279 1002.6002 1054.9907 1071.9307 1093.9474 1111.9591 1141.3576 1157.3018 1191.2333 1232.6640 1255.2036 1274.7094 1311.7887 1346.4079 1365.0135 1371.9145 1383.8397 1394.2382 1411.6914 1414.8792 1458.9299 1473.8238 1489.1503 1491.3024 1507.7330 1565.7007 1749.4491 3050.0672 3055.1016 3065.5700 3080.0557 3097.8328 3108.7982 3114.0128 3127.1693 3154.0072 3169.5172 3187.0754 Zero-point correction (Hartree): 0.184724 TS.2-ONO2-3-hexoxyl.15Hshift.RSupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27200863 Electronic state : 2-A Cartesian coordinates (Angs): C -3.696695 -0.165363 0.346205 C -2.844264 -1.277694 -0.209726 C -0.947534 0.324557 -0.371621 O -1.766307 1.346572 0.109969 C -1.384916 -1.041850 0.168606 H -2.952996 0.809933 0.224197 H -4.607106 0.068731 -0.198046 H -3.859649 -0.215991 1.420472 H -2.934912 -1.318378 -1.296383 H -3.173531 -2.246006 0.176548 H -1.277940 -1.033484 1.256946 H -0.735804 -1.817678 -0.233535 H -0.960304 0.296019 -1.470628 C 0.472491 0.687932 0.086740 O 1.296595 -0.358788 -0.481719 C 0.918079 2.043385 -0.412787 H 0.518671 0.622147 1.172162 N 2.529207 -0.535502 0.109406 O 2.792996 0.128921 1.072039 O 3.191951 -1.364260 -0.432221 H 0.254984 2.805750 -0.008636 H 0.862690 2.074577 -1.500951 H 1.936594 2.257537 -0.097022 Rotational constants (GHz): 2.2237000 0.5773300 0.4969300 Vibrational harmonic frequencies (cm-1): i1374.6135 52.8008 70.2842 76.2507 109.6100 157.8312 216.9756 227.5821 262.8401 295.6885 354.6611 401.5588 443.6453 460.4759 501.0924 534.3646 633.7958 702.4359 751.8106 820.1196 825.6959 893.2252 910.4896 921.0963 931.9538 974.6683 991.1762 1057.2980 1081.3067 1101.2093 1123.7969 1142.7503 1155.4979 1188.3663 1233.4398 1252.8804 1277.0729 1302.3648 1337.4086 1357.1702 1365.4035 1377.4048 1385.9595 1414.4141 1415.6783 1458.9120 1480.2931 1491.4354 1492.5562 1500.1922 1565.6279 1753.3291 2995.7419 3051.0596 3059.4747 3075.8253 3097.7980 3108.3098 3124.5828 3137.5223 3154.6526 3167.1038 3186.6640 Zero-point correction (Hartree): 0.184515 TS.2-ONO2-3-hexoxyl.15Hshift.RSutm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27046730 Electronic state : 2-A Cartesian coordinates (Angs): C -3.384869 -0.338056 -0.805702 C -2.864163 -1.054628 0.414475 C -0.618571 -0.087506 -0.049353 O -1.118370 0.532966 -1.192598 C -1.707078 -0.263787 1.018501 H -2.345190 0.121491 -1.295348 H -3.842186 -0.956311 -1.572590 H -3.969909 0.553405 -0.590956 H -2.516233 -2.053544 0.147085 H -3.656385 -1.177542 1.157872 H -2.059074 0.718811 1.342133 H -1.282012 -0.777133 1.881758 H -0.219474 -1.080270 -0.290594 C 0.536496 0.762720 0.505643 O 1.719526 0.585448 -0.310916 C 0.281087 2.253625 0.476004 H 0.769440 0.420178 1.511703 N 2.424332 -0.578562 -0.094897 O 2.044475 -1.319153 0.772212 O 3.361325 -0.700588 -0.818858 H -0.634180 2.479675 1.019661 H 0.163851 2.596181 -0.548364 H 1.107976 2.781398 0.945780 Rotational constants (GHz): 2.0020100 0.6102600 0.5592700 Vibrational harmonic frequencies (cm-1): i1439.7780 39.5550 60.5705 78.7027 110.2173 191.6562 212.9469 244.0706 247.5780 296.2281 343.7737 397.1660 411.0786 476.9278 515.7615 596.2345 639.1143 706.1641 752.0024 821.3962 825.1740 890.9463 898.9625 923.1789 934.0511 976.9188 987.7063 1032.0524 1063.2677 1082.9338 1116.8506 1134.5677 1167.6225 1189.1624 1229.7556 1253.0826 1272.3216 1323.8071 1331.9058 1361.0037 1365.5664 1379.0812 1389.7218 1418.0397 1429.9686 1458.7831 1477.5452 1487.4553 1492.1198 1499.8602 1559.1775 1750.3952 3022.3455 3050.8877 3062.6963 3089.3088 3097.4560 3108.7054 3118.7655 3125.6301 3162.6813 3178.7719 3187.8559 Zero-point correction (Hartree): 0.184644 TS.2-ONO2-3-hexoxyl.15Hshift.RSutp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26308955 Electronic state : 2-A Cartesian coordinates (Angs): C 3.085192 -1.213655 0.482985 C 3.198604 -0.109392 -0.537591 C 0.723122 0.101357 -0.483007 O 0.647868 -0.909873 0.470003 C 2.043927 0.873765 -0.356482 H 1.846418 -1.351205 0.574545 H 3.485082 -2.182298 0.198751 H 3.367511 -0.927917 1.493571 H 3.167158 -0.521427 -1.547364 H 4.151439 0.416577 -0.433530 H 2.095876 1.323170 0.637715 H 2.081112 1.673304 -1.098064 H 0.657481 -0.315074 -1.498140 C -0.467184 1.059006 -0.325705 O -1.676679 0.446959 -0.842712 C -0.598484 1.728301 1.031066 H -0.336935 1.825853 -1.090683 N -2.345871 -0.484590 -0.065590 O -2.022913 -0.612856 1.076774 O -3.212637 -1.038476 -0.668601 H 0.104586 2.559032 1.076454 H -0.392958 1.037697 1.841816 H -1.601850 2.132095 1.152755 Rotational constants (GHz): 2.2093600 0.6272200 0.5797200 Vibrational harmonic frequencies (cm-1): i1537.4703 30.9496 59.9250 92.7535 113.7858 199.5385 225.2356 232.2431 282.6744 297.5624 337.3287 410.3127 418.5781 480.6775 511.9407 597.3296 638.6176 700.7262 777.7325 816.8118 817.6284 866.7906 894.0107 924.2701 927.1684 968.6241 991.9483 1020.8272 1059.5400 1097.5358 1120.1763 1128.9949 1173.1571 1178.6986 1228.5401 1250.7169 1268.3845 1318.2397 1335.9533 1360.1069 1370.2856 1379.1227 1399.2999 1416.1478 1429.5831 1459.1097 1478.9157 1490.6025 1494.8316 1511.3202 1548.5484 1760.4212 2994.8580 3050.3187 3064.2697 3083.9371 3094.3345 3096.9606 3110.1598 3118.8250 3150.1776 3190.9763 3191.3356 Zero-point correction (Hartree): 0.184624 TS.2-ONO2-3-hexoxyl.15Hshift.RSutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26989880 Electronic state : 2-A Cartesian coordinates (Angs): C 3.630100 -0.670595 0.366015 C 3.270277 0.136442 -0.856046 C 0.871874 -0.183902 -0.288138 O 1.229540 -0.950645 0.818286 C 1.948374 0.860784 -0.614723 H 2.519855 -1.060790 0.751853 H 4.229964 -1.560605 0.200418 H 3.988765 -0.080921 1.206601 H 3.173139 -0.515020 -1.725874 H 4.054163 0.863687 -1.083565 H 2.055065 1.544129 0.230157 H 1.644283 1.439571 -1.487715 H 0.728521 -0.821438 -1.171035 C -0.473616 0.494927 -0.004380 O -1.419164 -0.604745 0.007645 C -0.541549 1.252572 1.303458 H -0.715012 1.133903 -0.852562 N -2.729478 -0.259634 -0.237914 O -2.971310 0.883910 -0.515029 O -3.481183 -1.178876 -0.149355 H 0.155101 2.089141 1.288308 H -0.281875 0.593315 2.127910 H -1.541437 1.653965 1.451404 Rotational constants (GHz): 2.7702900 0.5106900 0.4907400 Vibrational harmonic frequencies (cm-1): i1441.0548 46.2777 64.3863 80.4661 108.3173 151.0294 210.4487 240.9467 260.8331 300.4745 310.4117 396.4719 429.5889 478.7844 510.3866 598.7138 638.0505 703.7821 757.2281 821.2918 831.5957 889.2030 894.2801 924.6121 932.1321 980.0674 990.9971 1033.4599 1062.4204 1082.9485 1126.9265 1132.3178 1168.6847 1175.0019 1228.7835 1254.4050 1271.2310 1318.9624 1340.9653 1356.2715 1362.2000 1373.1427 1391.3029 1419.3485 1428.3100 1459.8036 1478.9417 1490.5825 1495.7658 1501.6447 1559.7635 1750.5183 3003.7433 3050.6842 3067.4615 3087.6322 3096.4317 3109.0275 3114.7125 3123.7451 3159.2199 3176.1471 3188.9875 Zero-point correction (Hartree): 0.184514 ################################################################################# (R,R)-2-ONO2-3-hexoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- 2-ONO2-3-hexoxyl.RRmttt 4.642e+43 0.00 0.00 4.642e+43 21.9 2-ONO2-3-hexoxyl.RRmttp 5.664e+43 0.33 0.33 3.244e+43 15.3 2-ONO2-3-hexoxyl.RRmmtt 4.734e+43 0.30 0.30 2.849e+43 13.4 2-ONO2-3-hexoxyl.RRtmtt 5.501e+43 0.54 0.54 2.200e+43 10.4 2-ONO2-3-hexoxyl.RRtmmt 3.495e+43 0.57 0.57 1.345e+43 6.34 2-ONO2-3-hexoxyl.RRmmtp 5.408e+43 0.84 0.84 1.318e+43 6.21 2-ONO2-3-hexoxyl.RRpttp 9.114e+43 1.46 1.46 7.740e+42 3.65 2-ONO2-3-hexoxyl.RRtmmm 2.030e+43 0.73 0.73 5.950e+42 2.8 2-ONO2-3-hexoxyl.RRpttt 4.391e+43 1.22 1.22 5.632e+42 2.65 2-ONO2-3-hexoxyl.RRpmtt 4.414e+43 1.33 1.33 4.670e+42 2.2 2-ONO2-3-hexoxyl.RRmttm 3.761e+43 1.43 1.43 3.362e+42 1.58 2-ONO2-3-hexoxyl.RRptpt 3.603e+43 1.51 1.51 2.819e+42 1.33 2-ONO2-3-hexoxyl.RRmmtm 3.295e+43 1.47 1.47 2.767e+42 1.3 2-ONO2-3-hexoxyl.RRmtmm 1.388e+43 1.03 1.03 2.432e+42 1.15 2-ONO2-3-hexoxyl.RRpmpp 1.283e+43 1.04 1.04 2.202e+42 1.04 2-ONO2-3-hexoxyl.RRptpp 8.585e+42 0.81 0.81 2.194e+42 1.03 2-ONO2-3-hexoxyl.RRmtmt 2.386e+43 1.43 1.43 2.124e+42 1 2-ONO2-3-hexoxyl.RRtttp 3.143e+43 1.61 1.61 2.057e+42 0.969 2-ONO2-3-hexoxyl.RRpmtp 2.384e+43 1.48 1.48 1.962e+42 0.925 2-ONO2-3-hexoxyl.RRtmtm 3.833e+43 1.99 1.99 1.340e+42 0.631 2-ONO2-3-hexoxyl.RRmmmt 1.890e+43 1.71 1.71 1.046e+42 0.493 2-ONO2-3-hexoxyl.RRpmtm 3.582e+43 2.15 2.15 9.477e+41 0.447 2-ONO2-3-hexoxyl.RRmmpt 5.931e+43 2.47 2.47 9.105e+41 0.429 2-ONO2-3-hexoxyl.RRtmpt 6.584e+43 2.55 2.55 8.883e+41 0.419 2-ONO2-3-hexoxyl.RRmmmm 1.258e+43 1.58 1.58 8.676e+41 0.409 2-ONO2-3-hexoxyl.RRptmm 4.301e+43 2.49 2.49 6.377e+41 0.3 2-ONO2-3-hexoxyl.RRtttm 3.809e+43 2.49 2.49 5.707e+41 0.269 2-ONO2-3-hexoxyl.RRmtpt 3.462e+43 2.48 2.48 5.297e+41 0.25 2-ONO2-3-hexoxyl.RRpptt 7.335e+43 3.16 3.16 3.507e+41 0.165 2-ONO2-3-hexoxyl.RRtmmp 1.438e+43 2.28 2.28 3.072e+41 0.145 2-ONO2-3-hexoxyl.RRppmp 7.970e+43 3.30 3.30 3.026e+41 0.143 2-ONO2-3-hexoxyl.RRpptp 4.658e+43 3.09 3.09 2.518e+41 0.119 2-ONO2-3-hexoxyl.RRptmt 3.728e+43 2.97 2.97 2.456e+41 0.116 2-ONO2-3-hexoxyl.RRpmmt 2.698e+43 2.86 2.86 2.145e+41 0.101 2-ONO2-3-hexoxyl.RRmmpp 1.343e+43 2.72 2.72 1.352e+41 0.0637 2-ONO2-3-hexoxyl.RRptpm 2.733e+43 3.22 3.22 1.187e+41 0.056 2-ONO2-3-hexoxyl.RRpmmm 2.917e+43 3.30 3.30 1.114e+41 0.0525 2-ONO2-3-hexoxyl.RRpmpm 2.288e+43 3.16 3.16 1.105e+41 0.0521 2-ONO2-3-hexoxyl.RRpttm 3.305e+43 3.46 3.46 9.563e+40 0.0451 2-ONO2-3-hexoxyl.RRpppp 1.418e+43 3.00 3.00 8.901e+40 0.0419 2-ONO2-3-hexoxyl.RRpppt 2.198e+43 3.42 3.42 6.779e+40 0.0319 2-ONO2-3-hexoxyl.RRmtmp 2.392e+43 3.48 3.48 6.760e+40 0.0319 2-ONO2-3-hexoxyl.RRmtpp 2.437e+43 3.71 3.71 4.604e+40 0.0217 2-ONO2-3-hexoxyl.RRpptm 4.280e+43 4.38 4.38 2.605e+40 0.0123 2-ONO2-3-hexoxyl.RRppmt 5.550e+43 4.83 4.83 1.582e+40 0.00745 2-ONO2-3-hexoxyl.RRmmmp 1.463e+43 4.15 4.15 1.323e+40 0.00623 2-ONO2-3-hexoxyl.RRppmm 3.277e+43 5.59 5.59 2.610e+39 0.00123 2-ONO2-3-hexoxyl.RRpppm 2.197e+43 5.58 5.58 1.774e+39 0.000836 2-ONO2-3-hexoxyl.RRtmpp 1.947e+43 7.15 7.15 1.118e+38 5.27e-05 Total 2.122e+44 100 2-ONO2-3-hexoxyl.RRmmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28919258 Electronic state : 2-A Cartesian coordinates (Angs): C -0.259941 -0.955820 -0.093786 C 1.162189 -0.782967 -0.654386 O -0.839022 0.370167 -0.122012 C -0.313821 -1.556331 1.292675 H -0.807159 -1.575553 -0.801799 C 2.204870 -0.169854 0.316215 O 1.670848 -2.002491 -1.000460 H 1.126350 -0.137528 -1.543705 N -2.220028 0.419933 -0.139994 O -2.644541 1.532321 -0.114130 O -2.819497 -0.616571 -0.182828 C 1.880871 1.246358 0.789658 H 2.312071 -0.843829 1.166417 H 3.155686 -0.171134 -0.217367 C 1.795996 2.265564 -0.338969 H 0.953980 1.254100 1.363071 H 2.675293 1.534735 1.480685 H 1.703758 3.274827 0.059323 H 2.691486 2.231106 -0.961976 H 0.929181 2.087479 -0.973916 H 0.108256 -0.872587 2.027934 H 0.265964 -2.479181 1.296246 H -1.337968 -1.791076 1.572044 Rotational constants (GHz): 1.4523600 0.8005500 0.6036400 Vibrational harmonic frequencies (cm-1): 60.6863 76.8939 84.7507 107.6417 151.9897 175.5697 212.2655 238.1105 254.1714 262.4875 325.3354 353.5026 383.6156 429.8058 455.0472 570.6824 651.2631 729.6793 766.1952 814.6675 820.4618 869.0170 904.5804 927.4231 950.2244 985.9662 1027.4181 1066.7146 1082.3744 1098.0758 1116.9492 1158.9759 1187.4669 1199.4133 1265.6114 1300.0643 1344.8007 1351.6227 1364.1488 1374.2080 1385.8858 1412.5171 1419.6360 1428.6247 1483.5475 1493.1916 1499.0861 1502.8530 1512.1621 1514.5370 1757.8566 2994.6370 3062.1317 3068.9686 3076.2963 3080.7735 3110.2878 3119.4107 3125.7604 3135.3831 3143.4386 3151.8441 3165.3400 Zero-point correction (Hartree): 0.189416 2-ONO2-3-hexoxyl.RRmmmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28521304 Electronic state : 2-A Cartesian coordinates (Angs): C -0.168042 -0.973519 0.083616 C 1.184044 -0.969838 -0.645461 O -0.840773 0.216549 -0.386975 C -0.063290 -1.010236 1.591486 H -0.722220 -1.837171 -0.280575 C 2.249819 0.053895 -0.168716 O 1.779393 -2.192361 -0.494592 H 1.016264 -0.767711 -1.713103 N -2.215788 0.220629 -0.250524 O -2.710682 1.255820 -0.569777 O -2.743493 -0.777217 0.151009 C 1.914225 1.530370 -0.433457 H 2.451109 -0.114923 0.890236 H 3.155745 -0.218868 -0.707698 C 1.274297 2.271353 0.735368 H 2.851064 2.030795 -0.681499 H 1.280396 1.613561 -1.317481 H 1.201373 3.335590 0.514453 H 0.269258 1.914137 0.945553 H 1.877229 2.160640 1.638339 H 0.376520 -0.092023 1.975736 H 0.573663 -1.848721 1.872148 H -1.041766 -1.154188 2.043224 Rotational constants (GHz): 1.4377700 0.8107500 0.6190700 Vibrational harmonic frequencies (cm-1): 57.6878 72.3914 85.5334 108.0739 136.4264 182.3496 211.0362 226.7230 257.0313 278.1554 308.4102 353.2609 376.4364 429.7091 455.2139 558.7113 651.0579 724.2455 755.3880 811.0312 820.9276 896.9056 900.3803 924.1171 953.4322 990.3721 1042.0751 1077.4584 1091.2061 1098.5438 1121.2908 1139.8671 1191.5245 1217.3047 1266.8314 1300.1107 1346.9188 1353.7216 1375.8978 1378.3138 1381.7247 1413.5615 1415.5976 1431.2689 1485.0855 1492.5540 1495.2994 1502.5406 1515.2328 1519.5043 1757.4498 2991.5270 3064.9742 3069.5245 3079.1606 3082.8459 3106.4449 3116.5341 3127.1876 3131.2534 3155.7520 3160.8088 3171.0378 Zero-point correction (Hartree): 0.189527 2-ONO2-3-hexoxyl.RRmmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28901132 Electronic state : 2-A Cartesian coordinates (Angs): C 0.504704 0.893387 0.069713 C -0.812227 1.093972 -0.699002 O 0.962298 -0.424938 -0.311384 C 0.376839 1.027500 1.570072 H 1.214195 1.620613 -0.320975 C -2.052139 0.364600 -0.123685 O -1.148579 2.418761 -0.694901 H -0.684227 0.740266 -1.731987 N 2.317938 -0.650973 -0.165182 O 2.635588 -1.764901 -0.441069 O 3.003506 0.260064 0.203882 C -1.918807 -1.154822 -0.089903 H -2.253770 0.752984 0.876123 H -2.897108 0.647848 -0.751858 C -3.231466 -1.802175 0.333598 H -1.621491 -1.516358 -1.076058 H -1.123776 -1.450432 0.593935 H -3.139705 -2.886584 0.370366 H -3.534431 -1.457386 1.323128 H -4.032077 -1.554735 -0.364116 H -0.224201 0.217917 1.981970 H -0.108643 1.976739 1.795719 H 1.355745 1.019264 2.043057 Rotational constants (GHz): 1.4797800 0.6932200 0.5428900 Vibrational harmonic frequencies (cm-1): 57.3985 72.6003 83.1355 113.6739 126.7086 174.9665 198.6084 243.1449 251.2175 270.7337 288.3895 321.1357 410.7607 425.1411 450.3499 569.6793 655.0643 738.7487 756.5018 819.2599 826.4944 883.9956 905.4712 933.0937 959.7035 989.5675 1042.5543 1066.2760 1089.0975 1100.9239 1118.8849 1157.3180 1188.0749 1228.0024 1270.3251 1304.3822 1331.0455 1351.5248 1367.6672 1377.0639 1389.8083 1413.4818 1414.9175 1430.1549 1485.6776 1492.1837 1500.4266 1503.7915 1511.7304 1514.6555 1757.5597 2995.8554 3060.7407 3068.7330 3077.3763 3079.9637 3106.1607 3117.9853 3120.9192 3136.3979 3140.7648 3152.2808 3165.6570 Zero-point correction (Hartree): 0.189443 2-ONO2-3-hexoxyl.RRmmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28707539 Electronic state : 2-A Cartesian coordinates (Angs): C 0.350418 0.776164 -0.164758 C -0.891088 0.489585 -1.038404 O 1.131804 -0.438988 -0.242157 C 0.063074 1.162908 1.271027 H 0.916158 1.571257 -0.646815 C -1.525835 -0.917013 -0.942796 O -1.820208 1.478342 -0.907157 H -0.570746 0.564276 -2.094113 N 2.482063 -0.304337 0.021621 O 3.062222 -1.344070 0.014522 O 2.911289 0.798026 0.213679 C -2.055044 -1.321954 0.428280 H -2.345225 -0.915593 -1.663778 H -0.784376 -1.638121 -1.283635 C -3.106638 -0.371136 0.983232 H -2.490241 -2.317957 0.323761 H -1.225457 -1.435240 1.127271 H -3.490132 -0.724813 1.939718 H -2.703584 0.631595 1.135726 H -3.945531 -0.279304 0.292724 H -0.407021 0.351067 1.819750 H -0.605127 2.022074 1.274902 H 0.986661 1.443314 1.772549 Rotational constants (GHz): 1.9891700 0.6340700 0.5876100 Vibrational harmonic frequencies (cm-1): 41.2640 76.4873 92.4647 118.2772 165.4707 183.6988 215.4753 231.9718 253.6210 278.1461 315.4070 345.5219 398.5955 421.2677 468.5303 628.3156 656.7858 730.0364 759.5380 797.7799 820.7103 848.9438 893.5858 919.1987 949.9301 990.1344 1024.7901 1057.0582 1069.3122 1085.4397 1111.4904 1133.5702 1171.8947 1208.1913 1260.1744 1298.7527 1327.8220 1353.2981 1373.4045 1379.4212 1390.4607 1413.3682 1418.8892 1423.2136 1475.0486 1488.4934 1494.6798 1503.2884 1507.2414 1518.0926 1757.5471 2922.7814 3058.4378 3067.3793 3075.0158 3090.2301 3100.9241 3117.0609 3124.9362 3131.7682 3135.2947 3162.8445 3179.0875 Zero-point correction (Hartree): 0.189115 2-ONO2-3-hexoxyl.RRmmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28663173 Electronic state : 2-A Cartesian coordinates (Angs): C 0.549826 0.729105 0.097756 C -0.683963 0.809756 -0.815225 O 1.270874 -0.421301 -0.406056 C 0.252847 0.577764 1.572684 H 1.149178 1.618585 -0.087271 C -1.681147 -0.368493 -0.718916 O -1.331471 2.002565 -0.660358 H -0.308677 0.816336 -1.852883 N 2.615456 -0.471112 -0.093995 O 3.144212 -1.469602 -0.469305 O 3.090750 0.461217 0.490462 C -2.775388 -0.198446 0.333217 H -2.157340 -0.483252 -1.693315 H -1.105225 -1.278582 -0.536577 C -3.709288 -1.401531 0.347311 H -2.342510 -0.059788 1.323407 H -3.339269 0.708339 0.110897 H -4.502673 -1.279074 1.083092 H -4.175693 -1.542325 -0.628594 H -3.164995 -2.315447 0.589441 H -0.203564 -0.390758 1.772131 H -0.434490 1.365344 1.880550 H 1.164831 0.666442 2.158174 Rotational constants (GHz): 1.9866200 0.5492500 0.5036200 Vibrational harmonic frequencies (cm-1): 45.9991 52.2942 78.4407 90.0904 119.2482 143.8345 177.2719 226.3038 246.3892 253.9221 270.2762 305.9297 383.8102 423.1295 434.5803 568.3842 652.3741 732.4054 751.8798 817.2668 821.8810 869.5158 894.4364 917.4111 954.6851 992.4242 1002.5762 1037.1615 1059.8743 1088.1507 1119.5767 1163.9221 1172.1111 1206.5002 1268.7298 1316.6697 1327.9421 1335.2549 1366.4483 1380.1373 1396.0992 1413.5216 1416.5205 1421.6195 1479.3362 1492.8418 1497.4133 1504.7917 1508.8942 1518.8196 1757.2354 2945.5648 3058.4861 3066.6765 3075.5536 3083.0401 3104.0588 3116.7505 3123.5364 3135.9058 3138.8525 3153.1771 3164.2617 Zero-point correction (Hartree): 0.188273 2-ONO2-3-hexoxyl.RRmmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28923237 Electronic state : 2-A Cartesian coordinates (Angs): C 0.580800 0.728365 -0.151233 C -0.876741 0.347884 -0.457891 O 1.242487 -0.549159 -0.003792 C 0.746351 1.583840 1.084211 H 0.991268 1.225805 -1.028064 C -1.598152 -0.325990 0.746191 O -1.601726 1.460586 -0.764068 H -0.898163 -0.371668 -1.289259 N 2.613801 -0.537682 -0.170598 O 3.115299 -1.599726 0.024149 O 3.131875 0.495583 -0.487297 C -2.775038 -1.204384 0.343259 H -0.841501 -0.922735 1.257539 H -1.919800 0.459585 1.432601 C -3.900040 -0.461960 -0.367104 H -2.409538 -2.018009 -0.287288 H -3.163272 -1.670527 1.250959 H -4.747764 -1.123157 -0.541604 H -4.244546 0.382432 0.231471 H -3.571774 -0.066980 -1.326946 H 0.460140 1.028743 1.976545 H 0.105438 2.459624 0.993343 H 1.776342 1.915855 1.188355 Rotational constants (GHz): 2.2459600 0.5415400 0.4834100 Vibrational harmonic frequencies (cm-1): 37.0199 68.5037 74.2961 95.3539 127.6016 173.6269 226.5283 233.3158 242.5061 264.8042 309.3585 348.4892 389.7829 427.1702 460.8844 589.6512 661.9433 751.2380 762.2455 820.1261 841.7849 856.8923 901.9872 920.0832 947.1170 987.7710 1015.1513 1072.4563 1086.8057 1109.0091 1127.5715 1131.7896 1183.4799 1230.6062 1282.6868 1293.6953 1333.3284 1347.2345 1370.5079 1380.9901 1389.0245 1414.5063 1422.6602 1430.5119 1477.1666 1491.9073 1494.9517 1503.3764 1507.6356 1509.4705 1758.0880 2991.7915 3057.2260 3065.0213 3066.9447 3080.1003 3092.4079 3119.5339 3120.1404 3132.7653 3146.6585 3156.3815 3166.1900 Zero-point correction (Hartree): 0.189270 2-ONO2-3-hexoxyl.RRmmtp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28981293 Electronic state : 2-A Cartesian coordinates (Angs): C 0.582548 0.760775 -0.237131 C -0.909555 0.475474 -0.468798 O 1.131630 -0.534786 0.100093 C 0.860707 1.778409 0.846319 H 1.011676 1.076885 -1.186211 C -1.669568 0.045146 0.811099 O -1.544734 1.568281 -0.975594 H -1.001444 -0.354505 -1.184801 N 2.494169 -0.673391 -0.078126 O 2.904284 -1.734772 0.272686 O 3.094678 0.248723 -0.553085 C -3.113892 -0.370209 0.555705 H -1.099338 -0.781637 1.239985 H -1.639356 0.873836 1.518633 C -3.259628 -1.518439 -0.435970 H -3.544420 -0.662763 1.514806 H -3.682153 0.492040 0.207001 H -4.284861 -1.884530 -0.455779 H -3.008539 -1.206655 -1.449657 H -2.610319 -2.353806 -0.167319 H 0.596548 1.378955 1.824345 H 0.262058 2.668475 0.654380 H 1.910424 2.060925 0.851372 Rotational constants (GHz): 1.9005300 0.5829300 0.5017200 Vibrational harmonic frequencies (cm-1): 31.2392 61.6540 78.2031 85.5226 119.9324 175.3403 212.3492 226.8102 249.5373 266.1128 280.3119 320.8795 379.2405 429.5294 447.4209 588.0010 664.0443 740.5899 756.2348 818.9585 825.8507 859.3085 903.2298 920.5840 948.5391 992.0254 1010.3941 1063.2001 1072.2328 1091.0543 1115.5027 1148.2604 1189.2127 1195.9867 1274.8332 1298.9667 1328.9383 1342.9859 1373.9376 1381.9055 1396.9494 1413.6182 1417.4119 1428.5506 1482.2221 1491.8450 1494.4951 1502.8972 1511.6947 1516.3753 1757.4991 2986.8235 3058.9012 3068.8796 3073.6905 3078.8979 3106.7854 3119.7422 3123.7572 3132.4151 3139.2423 3154.1370 3167.7278 Zero-point correction (Hartree): 0.188845 2-ONO2-3-hexoxyl.RRmmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29039784 Electronic state : 2-A Cartesian coordinates (Angs): C 0.689232 0.799527 -0.066250 C -0.737909 0.686977 -0.621125 O 1.194345 -0.554509 -0.139703 C 0.757070 1.338526 1.344887 H 1.268323 1.418504 -0.749035 C -1.700600 -0.129241 0.274009 O -1.292531 1.922459 -0.790869 H -0.705775 0.177290 -1.596210 N 2.569347 -0.682934 -0.125957 O 2.931511 -1.817194 -0.122977 O 3.226370 0.319542 -0.125385 C -2.985632 -0.515614 -0.442412 H -1.157235 -1.018976 0.599413 H -1.927232 0.460965 1.164180 C -3.937850 -1.267602 0.478295 H -3.467304 0.383742 -0.827019 H -2.739735 -1.136614 -1.306773 H -4.849381 -1.553483 -0.044212 H -3.472900 -2.176008 0.863475 H -4.220682 -0.650780 1.332080 H 0.303040 0.637599 2.044069 H 0.212894 2.281495 1.387024 H 1.787128 1.518980 1.641740 Rotational constants (GHz): 1.9145800 0.5391000 0.4689400 Vibrational harmonic frequencies (cm-1): 50.5723 68.7185 71.1451 87.1936 113.1768 154.3863 197.6457 228.1544 247.5073 252.7826 273.4547 300.4226 384.4346 394.4379 443.6877 584.0043 664.2567 737.0610 753.1703 819.7776 827.2514 865.7331 907.5392 928.2250 955.2734 993.0172 1006.1844 1058.1920 1072.8995 1092.5707 1115.6117 1156.2653 1189.2921 1214.3879 1276.7180 1291.8489 1330.8196 1342.1111 1363.2683 1375.6007 1402.2209 1414.2401 1415.3974 1426.8624 1483.4454 1495.2843 1497.7806 1504.7645 1509.3589 1513.1642 1757.0389 2978.5613 3057.5754 3060.1074 3068.1272 3077.8640 3098.2590 3115.7225 3121.3490 3131.3766 3138.0763 3152.9650 3167.5828 Zero-point correction (Hartree): 0.188577 2-ONO2-3-hexoxyl.RRmtmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28974114 Electronic state : 2-A Cartesian coordinates (Angs): C -0.129303 -1.213987 -0.229621 C -1.055864 -0.426925 0.712385 O 0.945766 -0.389820 -0.744335 C -0.829241 -1.754039 -1.456540 H 0.309921 -2.024613 0.348166 C -1.968420 0.627215 0.041582 O -1.878326 -1.296268 1.374143 H -0.455555 0.096638 1.471110 N 1.981996 -0.135273 0.128711 O 2.830793 0.554477 -0.342829 O 1.922859 -0.611351 1.228815 C -1.227573 1.744171 -0.691632 H -2.645821 0.108883 -0.637905 H -2.579260 1.050856 0.839485 C -0.317334 2.565870 0.211984 H -0.653278 1.340274 -1.525146 H -1.985897 2.397947 -1.126392 H 0.110358 3.408116 -0.329148 H -0.870454 2.958808 1.066623 H 0.516254 1.979670 0.599749 H -1.148214 -0.947386 -2.114659 H -1.705553 -2.316377 -1.136527 H -0.168795 -2.416039 -2.011637 Rotational constants (GHz): 1.3000600 0.9260800 0.7312500 Vibrational harmonic frequencies (cm-1): 46.2962 71.9474 92.1281 113.8712 149.7778 190.7787 201.3942 244.7830 255.8178 271.1182 299.0115 337.7363 388.4502 414.1367 440.8660 573.6339 662.2900 735.2781 752.0846 788.0284 820.3279 859.8773 910.0477 928.3324 952.5590 1000.9735 1021.7128 1049.7541 1064.4980 1089.4912 1121.6507 1152.6507 1174.4440 1205.7694 1264.1188 1299.7396 1340.0491 1354.7864 1368.6201 1375.7236 1389.6644 1411.5313 1420.3845 1422.8918 1485.4088 1491.3991 1495.5328 1502.7898 1505.8655 1513.9094 1751.3985 2988.2153 3062.2482 3069.7303 3076.9334 3080.0737 3107.1358 3121.9771 3123.9162 3132.4544 3140.9529 3156.8968 3162.7452 Zero-point correction (Hartree): 0.189085 2-ONO2-3-hexoxyl.RRmtmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28560251 Electronic state : 2-A Cartesian coordinates (Angs): C 0.091486 -1.089645 0.566502 C 0.982325 -0.807663 -0.656325 O -0.933486 -0.085811 0.746690 C 0.863426 -1.085663 1.867600 H -0.389541 -2.052267 0.405051 C 1.780667 0.506417 -0.680204 O 1.809736 -1.882219 -0.842505 H 0.340550 -0.817941 -1.556514 N -1.971768 -0.109873 -0.159344 O -2.738165 0.789955 -0.014774 O -1.995777 -0.998805 -0.965606 C 0.953988 1.801162 -0.750540 H 2.447509 0.530200 0.184527 H 2.421184 0.421311 -1.557139 C 0.814823 2.531894 0.580498 H 1.435749 2.472743 -1.461658 H -0.035232 1.593999 -1.166572 H 0.260087 3.461130 0.456499 H 0.287501 1.931406 1.318626 H 1.798952 2.781244 0.980233 H 1.255230 -0.094157 2.087960 H 1.696148 -1.782309 1.778398 H 0.225487 -1.400218 2.690365 Rotational constants (GHz): 1.2358100 0.9481200 0.7385700 Vibrational harmonic frequencies (cm-1): 29.2377 63.9965 97.9747 115.9618 135.3156 189.9797 205.5809 229.5884 255.4455 271.2662 319.2830 327.5004 386.4250 392.4013 477.7701 561.0978 665.7496 728.9840 752.4128 812.0236 821.9589 876.1214 903.3412 931.1715 968.1380 996.0874 1029.7891 1044.1289 1083.0526 1088.8990 1128.1858 1154.1364 1177.2698 1210.6997 1249.2386 1278.4706 1311.3249 1347.7422 1356.6996 1377.8131 1383.3874 1411.1077 1413.1375 1421.7791 1486.5893 1489.4809 1497.7443 1504.3699 1512.4313 1514.2751 1752.3002 2934.7477 3056.1913 3065.4916 3070.1560 3079.2803 3094.6740 3120.6672 3125.4784 3130.5474 3154.1438 3157.9385 3163.5439 Zero-point correction (Hartree): 0.188841 2-ONO2-3-hexoxyl.RRmtmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28924161 Electronic state : 2-A Cartesian coordinates (Angs): C 0.554212 1.007480 0.480011 C -0.432990 0.991216 -0.698888 O 1.089856 -0.312871 0.735029 C -0.062954 1.445276 1.788881 H 1.378238 1.664069 0.208709 C -1.803528 0.326901 -0.421396 O -0.712463 2.274436 -1.081964 H 0.011057 0.454410 -1.549203 N 2.053464 -0.754300 -0.149339 O 2.411983 -1.868336 0.070815 O 2.418111 -0.000924 -1.008857 C -1.714583 -1.146247 -0.033867 H -2.321319 0.893930 0.354312 H -2.387960 0.433714 -1.335742 C -3.102526 -1.769900 0.046187 H -1.107358 -1.680293 -0.768877 H -1.204432 -1.258617 0.922134 H -3.045754 -2.818873 0.332662 H -3.718094 -1.253409 0.783853 H -3.614095 -1.709140 -0.914808 H -0.791870 0.718461 2.143830 H -0.562840 2.400386 1.633380 H 0.704511 1.568669 2.549373 Rotational constants (GHz): 1.2822700 0.7941800 0.6297200 Vibrational harmonic frequencies (cm-1): 38.7986 63.5464 100.3355 108.0193 125.5792 179.6746 220.6125 251.3176 253.6452 261.1135 294.6358 322.4723 390.0223 410.9854 435.0700 569.4374 659.1967 748.4819 753.2685 798.6293 820.3679 875.7263 912.5203 933.7350 961.5593 1003.5863 1038.2576 1062.1149 1067.4284 1086.5447 1121.3313 1151.2762 1199.4015 1216.3116 1268.7947 1302.6482 1329.9608 1343.2447 1373.8238 1380.4636 1393.6479 1411.3374 1415.0258 1427.2864 1487.6066 1491.5755 1498.9315 1504.5479 1511.1190 1516.3237 1753.4619 2994.7872 3058.2931 3061.6293 3075.7957 3079.7634 3105.5965 3120.4912 3123.2853 3134.6551 3141.0775 3157.4125 3162.1797 Zero-point correction (Hartree): 0.189224 2-ONO2-3-hexoxyl.RRmtpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28537356 Electronic state : 2-A Cartesian coordinates (Angs): C -0.530333 0.893999 0.321110 C 0.500727 -0.206858 0.639651 O -1.525406 0.412982 -0.612315 C 0.068412 2.105966 -0.357656 H -1.023578 1.171639 1.250044 C 1.243177 -0.772064 -0.586875 O 1.320461 0.214067 1.646006 H -0.062930 -1.029277 1.119034 N -2.490264 -0.426081 -0.089819 O -3.267417 -0.809136 -0.905206 O -2.448543 -0.668476 1.085212 C 2.599013 -0.108137 -0.865544 H 1.399515 -1.842439 -0.446663 H 0.576882 -0.667530 -1.444765 C 3.748494 -0.758302 -0.102842 H 2.801082 -0.166212 -1.936043 H 2.554544 0.953620 -0.617764 H 4.693721 -0.263093 -0.322585 H 3.579009 -0.711201 0.971088 H 3.847433 -1.807503 -0.385065 H 0.486113 1.843668 -1.328581 H 0.861199 2.505949 0.273159 H -0.690844 2.871832 -0.499767 Rotational constants (GHz): 2.0643500 0.5773100 0.5672400 Vibrational harmonic frequencies (cm-1): 45.7638 64.1226 70.5385 99.0700 123.1576 208.2594 219.5136 227.1087 254.9674 278.0870 298.8451 366.2343 384.6527 405.6635 489.9670 622.0804 667.8492 749.2243 751.4309 813.9868 821.3574 861.5887 910.4833 928.2559 960.7232 992.5212 1032.3834 1047.9053 1070.5017 1083.1311 1123.7939 1154.2482 1174.6821 1198.5451 1233.1980 1283.2868 1314.6111 1352.0347 1364.8942 1373.5250 1385.1485 1410.9307 1413.7252 1419.7066 1487.3494 1490.9844 1494.5484 1504.8828 1507.6333 1514.3373 1755.2460 2924.4438 3063.8627 3068.7150 3070.5764 3076.1141 3104.9071 3111.7916 3129.9888 3131.0026 3153.9442 3155.8731 3159.8410 Zero-point correction (Hartree): 0.188992 2-ONO2-3-hexoxyl.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28727854 Electronic state : 2-A Cartesian coordinates (Angs): C 0.564503 0.856615 0.482663 C -0.372025 0.628478 -0.718641 O 1.362928 -0.322968 0.738484 C -0.157134 1.111428 1.787237 H 1.227070 1.683741 0.237171 C -1.351244 -0.553319 -0.584603 O -0.980567 1.799013 -1.066771 H 0.284850 0.432874 -1.587088 N 2.423277 -0.535682 -0.120704 O 3.029307 -1.530176 0.123065 O 2.617453 0.273087 -0.986323 C -2.722520 -0.169908 -0.031478 H -1.491264 -1.004615 -1.567974 H -0.885364 -1.315615 0.045170 C -3.622715 -1.390155 0.109391 H -2.620262 0.324978 0.935049 H -3.179957 0.557156 -0.702621 H -4.608143 -1.115707 0.483010 H -3.755420 -1.886516 -0.852863 H -3.191721 -2.116576 0.799795 H -0.711200 0.228977 2.102901 H -0.852344 1.938644 1.649845 H 0.554648 1.371958 2.567483 Rotational constants (GHz): 1.7512800 0.6010800 0.5623200 Vibrational harmonic frequencies (cm-1): 43.2537 55.0013 72.8447 90.7370 126.6331 197.0810 219.5154 237.3850 246.8492 259.3111 314.1315 321.6178 387.3323 413.6798 493.1951 632.4861 667.5402 739.0330 750.5361 799.8714 821.6262 876.2629 898.5774 928.5844 970.3796 995.1273 1036.1947 1047.2493 1064.0949 1079.9072 1132.9094 1161.1513 1177.5871 1211.1989 1244.9416 1289.3440 1323.0791 1337.6354 1352.1326 1377.5969 1397.3828 1410.5707 1415.5802 1419.2254 1483.3631 1490.6199 1497.3639 1503.9772 1506.9171 1519.8157 1755.5995 2928.0058 3057.9801 3061.2282 3076.2286 3084.1635 3096.4654 3112.7077 3128.0673 3133.4519 3137.2653 3157.3551 3160.6028 Zero-point correction (Hartree): 0.188923 2-ONO2-3-hexoxyl.RRmttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28932858 Electronic state : 2-A Cartesian coordinates (Angs): C -0.685594 1.062933 0.191238 C 0.634270 0.316990 0.446837 O -1.576114 0.232082 -0.590449 C -0.521301 2.334584 -0.610266 H -1.157893 1.269484 1.149068 C 1.431046 0.041926 -0.860753 O 1.449763 1.059209 1.250649 H 0.430023 -0.657761 0.912205 N -2.244094 -0.759410 0.104332 O -2.934918 -1.431508 -0.594064 O -2.070059 -0.832948 1.288780 C 2.386939 -1.139539 -0.761601 H 0.685605 -0.141266 -1.636755 H 1.970556 0.951941 -1.130326 C 3.477152 -0.976763 0.290170 H 1.810817 -2.045947 -0.561719 H 2.845002 -1.277244 -1.743014 H 4.180970 -1.806817 0.247237 H 4.032056 -0.051052 0.131653 H 3.057726 -0.936038 1.293864 H -0.187971 2.118741 -1.623855 H 0.220956 2.961477 -0.119545 H -1.463628 2.874881 -0.662208 Rotational constants (GHz): 1.6143500 0.6600200 0.5768100 Vibrational harmonic frequencies (cm-1): 32.1779 60.7344 66.6715 106.5375 125.2070 197.6698 214.1823 242.9106 259.0672 265.6970 307.5873 339.7575 389.4394 431.1401 463.6565 589.0602 657.1935 747.6704 755.7368 820.1270 842.2399 851.7615 902.8721 922.7724 946.5596 996.3839 1011.1239 1070.4499 1086.0415 1102.6150 1122.7879 1132.1809 1195.7054 1228.1020 1279.4279 1292.8943 1328.6162 1353.2002 1367.2567 1381.6701 1393.6196 1411.4673 1422.5484 1428.9139 1477.5681 1490.9051 1494.5678 1504.0590 1507.5344 1508.8456 1756.6717 2999.7444 3056.0862 3064.0882 3065.6481 3082.8496 3091.2861 3115.2133 3129.0035 3133.4384 3148.3124 3161.8232 3164.9147 Zero-point correction (Hartree): 0.189307 2-ONO2-3-hexoxyl.RRmttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29044123 Electronic state : 2-A Cartesian coordinates (Angs): C -0.714700 1.182825 0.146942 C 0.692693 0.664851 0.481770 O -1.458687 0.200564 -0.612959 C -0.690209 2.410473 -0.736405 H -1.242623 1.379887 1.077723 C 1.541955 0.273551 -0.738107 O 1.348952 1.558265 1.279033 H 0.581360 -0.224908 1.126452 N -1.918503 -0.890028 0.096738 O -2.486324 -1.685043 -0.582749 O -1.711072 -0.920525 1.279150 C 2.701721 -0.643650 -0.365954 H 0.894045 -0.212759 -1.471205 H 1.912191 1.194318 -1.191306 C 2.254861 -2.068865 -0.059646 H 3.416060 -0.660828 -1.189856 H 3.226609 -0.216871 0.491069 H 3.103354 -2.699399 0.201599 H 1.554802 -2.108715 0.776512 H 1.760662 -2.512936 -0.924864 H -0.259705 2.179308 -1.709388 H -0.082327 3.174006 -0.252825 H -1.695781 2.797891 -0.882469 Rotational constants (GHz): 1.2788800 0.8447300 0.6280300 Vibrational harmonic frequencies (cm-1): 29.9339 42.9455 70.9475 105.8384 123.4914 181.5291 211.8081 235.3762 256.2041 263.0221 276.9558 362.3139 384.7695 417.4701 463.9643 601.8912 660.6512 749.9536 752.3706 821.1453 827.7666 856.9405 906.1137 926.8267 960.6495 998.8268 1014.4568 1052.5277 1064.6879 1089.7183 1117.6989 1160.1527 1175.2841 1207.1198 1250.0952 1295.6917 1306.4687 1350.2217 1358.2871 1365.7391 1385.8721 1410.6283 1418.8685 1421.4752 1483.9770 1491.8783 1493.9828 1505.7963 1507.1473 1508.7408 1753.3746 2949.3113 3057.5494 3063.3721 3067.8899 3079.0403 3099.8532 3111.6383 3124.2273 3125.1958 3136.6143 3157.0183 3163.9770 Zero-point correction (Hartree): 0.188667 2-ONO2-3-hexoxyl.RRmttt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45272383 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34965222 T1 diagnostic: 0.020072 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29459396 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33185441 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30079255 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33630809 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.11792861 E(UHF/Aug-CC-pVTZ) (Hartree): -588.11067092 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29077122 Electronic state : 2-A Cartesian coordinates (Angs): C -0.829006 1.086275 -0.069363 C 0.470486 0.611965 0.600649 O -1.498203 -0.009377 -0.736935 C -0.587397 2.108599 -1.158022 H -1.486981 1.483174 0.700641 C 1.496349 -0.016495 -0.350605 O 1.016159 1.631360 1.330713 H 0.206962 -0.143172 1.364460 N -2.172262 -0.892945 0.082268 O -2.684357 -1.786090 -0.514727 O -2.174724 -0.675854 1.262966 C 2.595121 -0.762459 0.392711 H 0.971834 -0.689229 -1.033231 H 1.934578 0.779525 -0.957462 C 3.665867 -1.293143 -0.551112 H 3.042121 -0.092465 1.128553 H 2.150601 -1.590457 0.950621 H 4.439147 -1.835135 -0.008835 H 3.234800 -1.971431 -1.288610 H 4.145657 -0.476149 -1.091359 H -0.033389 1.670236 -1.986339 H -0.008015 2.931281 -0.740629 H -1.531007 2.495676 -1.535375 Rotational constants (GHz): 1.4388000 0.6526400 0.5582100 Vibrational harmonic frequencies (cm-1): 37.9461 62.0703 76.5072 99.3198 119.0097 145.5064 213.2881 245.4447 254.7806 259.1015 276.1843 311.1244 389.2531 410.6141 458.0895 594.0924 660.5492 738.8561 750.2304 821.9340 839.2373 860.7090 908.8485 930.3853 965.4979 988.6709 1003.2455 1048.9859 1071.4189 1091.5919 1122.0138 1166.7010 1196.6037 1206.2091 1254.2741 1292.3219 1311.4561 1336.5590 1351.4635 1367.9712 1395.9512 1411.4275 1415.9037 1419.5449 1485.1364 1491.2975 1497.9801 1505.1804 1506.5020 1512.9328 1754.4924 2933.0865 3050.8852 3058.5667 3062.1180 3077.6728 3091.1560 3108.9388 3128.2446 3128.9346 3136.6679 3155.9182 3162.7351 Zero-point correction (Hartree): 0.188471 2-ONO2-3-hexoxyl.RRpmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28658993 Electronic state : 2-A Cartesian coordinates (Angs): C 0.410442 0.305936 -0.296538 C -0.820801 -0.577912 -0.114983 O 1.422505 -0.382639 0.477178 C 0.239275 1.719696 0.217442 H 0.703349 0.281103 -1.344828 C -2.046130 -0.013327 -0.892288 O -0.619059 -1.829246 -0.635134 H -1.074260 -0.642548 0.951709 N 2.728937 -0.089657 0.145797 O 3.522612 -0.636240 0.844153 O 2.921691 0.652945 -0.777063 C -3.048628 0.707026 0.007064 H -1.674620 0.638655 -1.683674 H -2.541890 -0.852227 -1.383301 C -3.845291 -0.252048 0.882780 H -2.530978 1.439897 0.628591 H -3.733534 1.269232 -0.629884 H -4.533821 0.288046 1.530648 H -4.427444 -0.938677 0.267809 H -3.193899 -0.852176 1.518845 H -0.084704 1.706440 1.258363 H -0.503979 2.250985 -0.375195 H 1.178021 2.264069 0.146402 Rotational constants (GHz): 2.4830900 0.5180000 0.4834500 Vibrational harmonic frequencies (cm-1): 46.0914 61.8500 79.7672 92.4958 113.7466 182.4095 191.5900 241.0552 253.1240 260.3493 351.1601 372.0357 401.5835 430.3939 455.8481 535.9385 635.9226 735.7717 778.2705 820.3831 846.9297 885.9602 908.4660 932.0133 969.7987 986.2552 1034.7689 1072.7714 1094.2250 1111.5794 1131.2744 1154.8840 1185.8522 1244.7008 1266.1624 1302.3869 1312.7479 1355.8695 1360.7559 1368.8629 1405.9621 1416.8536 1421.4355 1428.4569 1485.6702 1489.7094 1494.0227 1506.1539 1508.3532 1508.9271 1755.5870 3011.6660 3063.5417 3067.0386 3070.5984 3073.9151 3101.0930 3115.3735 3123.6558 3132.5051 3140.9864 3150.1300 3162.5084 Zero-point correction (Hartree): 0.189544 2-ONO2-3-hexoxyl.RRpmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28723669 Electronic state : 2-A Cartesian coordinates (Angs): C 0.399581 -0.184057 0.188568 C -0.667865 0.837881 -0.194368 O 1.579244 0.309315 -0.491520 C 0.101679 -1.600796 -0.253322 H 0.568778 -0.116770 1.261903 C -2.048757 0.492559 0.429089 O -0.359664 2.079660 0.299562 H -0.776273 0.875126 -1.287068 N 2.786626 -0.117354 0.021615 O 3.723071 0.270508 -0.602003 O 2.768057 -0.804381 1.005388 C -2.991523 -0.210935 -0.541157 H -1.886477 -0.109595 1.325898 H -2.506587 1.426197 0.759180 C -4.302981 -0.588713 0.134554 H -3.184224 0.453225 -1.385755 H -2.514551 -1.102627 -0.950462 H -4.983587 -1.069799 -0.566112 H -4.130303 -1.277798 0.962194 H -4.801159 0.294452 0.535793 H -0.110376 -1.628912 -1.322260 H -0.759039 -1.991444 0.287772 H 0.950949 -2.247029 -0.043988 Rotational constants (GHz): 2.5924100 0.4955000 0.4506400 Vibrational harmonic frequencies (cm-1): 50.0094 63.3762 86.5864 95.6693 104.2650 188.3317 209.3181 243.6490 247.4959 281.6424 285.6588 340.0570 398.2876 425.1543 488.3611 535.9795 635.9017 736.2928 750.4369 820.1960 851.2076 901.5384 905.8520 932.0419 976.8500 998.6041 1052.1876 1071.6208 1081.2150 1119.6101 1130.3608 1151.4415 1193.0937 1248.0988 1274.1445 1306.0720 1314.7877 1331.8914 1359.3979 1385.5494 1403.8994 1416.7322 1417.5992 1426.1177 1484.4420 1491.3917 1498.4344 1504.0174 1508.4077 1514.6863 1756.3452 3005.4219 3059.8410 3061.3487 3071.9549 3073.5568 3094.3718 3113.4976 3124.2455 3131.4207 3139.2170 3150.0982 3161.2555 Zero-point correction (Hartree): 0.189499 2-ONO2-3-hexoxyl.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28602530 Electronic state : 2-A Cartesian coordinates (Angs): C 0.190344 0.109432 0.273925 C -0.788281 -1.061974 0.384415 O 1.476170 -0.555760 0.286162 C 0.115268 1.096911 1.419240 H 0.071605 0.589787 -0.694065 C -2.265403 -0.688248 0.620402 O -0.708466 -1.893650 -0.703467 H -0.479109 -1.675460 1.247870 N 2.520048 0.149570 -0.273793 O 3.562273 -0.420535 -0.199858 O 2.280256 1.221004 -0.758823 C -2.956468 0.006877 -0.556842 H -2.771330 -1.631602 0.822290 H -2.340894 -0.082663 1.525358 C -2.724895 1.511350 -0.657272 H -2.660330 -0.484208 -1.486097 H -4.028845 -0.164282 -0.454061 H -3.328428 1.936776 -1.457933 H -3.010440 2.008938 0.271354 H -1.687275 1.766428 -0.867113 H 0.154801 0.570389 2.373701 H -0.810491 1.666071 1.371226 H 0.945154 1.798268 1.368693 Rotational constants (GHz): 1.9900300 0.6152900 0.5525000 Vibrational harmonic frequencies (cm-1): 44.1934 68.3369 86.5322 98.2334 131.4370 198.6910 206.3368 237.6770 245.8788 254.2497 289.9582 351.3392 391.5577 434.0453 460.5154 519.0222 623.4499 728.9476 774.7212 816.3979 820.9385 864.6930 891.4251 923.0233 965.5473 985.2020 1003.1452 1040.9221 1065.5460 1099.3719 1137.8821 1139.5353 1176.1504 1187.2690 1262.8918 1295.9230 1319.0539 1363.5108 1373.9508 1383.8807 1394.2078 1415.6209 1417.6652 1427.1869 1475.1710 1490.0416 1495.2052 1506.9253 1509.5549 1513.3247 1755.0557 2953.3187 3061.3085 3066.6580 3073.4067 3076.7804 3101.2125 3124.0537 3129.4044 3136.2245 3147.0129 3156.1116 3168.1698 Zero-point correction (Hartree): 0.188758 2-ONO2-3-hexoxyl.RRpmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28995711 Electronic state : 2-A Cartesian coordinates (Angs): C -0.234584 0.435702 -0.082744 C 0.860360 -0.107012 -1.004400 O -1.435698 -0.170993 -0.609419 C -0.368977 1.944464 -0.103647 H -0.073782 0.056296 0.924849 C 2.238953 0.542141 -0.768472 O 0.951745 -1.472586 -0.947135 H 0.578056 0.116042 -2.047965 N -2.492118 -0.269023 0.271442 O -3.470840 -0.732384 -0.222458 O -2.322584 0.106910 1.398654 C 2.739773 0.433145 0.669648 H 2.936098 0.041692 -1.441433 H 2.183851 1.587330 -1.074060 C 2.881926 -1.003250 1.156349 H 3.708102 0.933865 0.722648 H 2.079170 0.987220 1.340932 H 3.311351 -1.034950 2.156816 H 1.916822 -1.511943 1.192189 H 3.526175 -1.576667 0.489376 H -0.451267 2.301547 -1.130912 H 0.497904 2.411071 0.360618 H -1.253334 2.252934 0.449303 Rotational constants (GHz): 2.0244000 0.5977800 0.5796400 Vibrational harmonic frequencies (cm-1): 48.9800 71.5512 91.5956 110.2120 143.9620 190.5123 228.9083 233.9033 256.8738 275.1220 321.3897 386.4069 386.9195 455.8826 517.6871 537.9597 649.8415 734.4554 780.6248 820.6345 832.4866 854.0879 907.4585 923.9769 977.5017 983.6882 1031.4649 1051.9415 1058.4751 1091.7113 1138.8683 1147.7054 1159.8585 1197.7506 1257.1462 1297.4388 1302.3018 1362.7063 1368.5396 1376.9725 1393.0895 1416.3273 1422.4147 1425.2487 1477.4750 1492.8452 1495.2065 1504.6797 1508.1928 1509.6456 1755.0913 2952.2927 3056.8969 3060.6902 3072.0049 3076.7086 3092.8302 3122.2935 3125.2315 3126.8752 3137.6382 3150.1226 3162.4547 Zero-point correction (Hartree): 0.189320 2-ONO2-3-hexoxyl.RRpmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28808536 Electronic state : 2-A Cartesian coordinates (Angs): C -0.508237 0.511026 0.123217 C 0.808981 -0.021709 -0.441829 O -1.493940 -0.324984 -0.531008 C -0.779157 1.968437 -0.184842 H -0.537692 0.303233 1.191165 C 2.013927 0.796586 0.091542 O 1.008126 -1.323660 -0.076070 H 0.809032 0.069899 -1.537790 N -2.718065 -0.407982 0.099807 O -3.510031 -1.062080 -0.501363 O -2.850754 0.161992 1.147526 C 3.373421 0.254156 -0.341457 H 1.873969 1.808150 -0.288344 H 1.947905 0.836775 1.181785 C 3.887976 -0.885860 0.528524 H 3.315525 -0.065874 -1.384221 H 4.089530 1.077044 -0.310761 H 4.868695 -1.218826 0.191095 H 3.983537 -0.562674 1.565976 H 3.212589 -1.739501 0.501879 H -0.603374 2.173708 -1.241506 H -0.132492 2.608534 0.412145 H -1.809442 2.219452 0.056311 Rotational constants (GHz): 2.6098300 0.5032100 0.4597300 Vibrational harmonic frequencies (cm-1): 47.0957 51.8204 83.6036 93.9727 126.0191 141.7851 212.2602 234.3316 255.6599 258.6831 299.4843 383.1560 394.1532 404.1058 512.1054 516.9518 635.4198 736.4901 778.6886 820.6607 844.0048 896.2100 907.6074 927.2112 970.8914 984.5670 1022.8534 1079.8662 1092.9742 1111.7774 1130.2197 1136.0857 1164.6415 1234.1930 1280.9395 1293.7937 1312.0419 1355.6071 1358.1478 1382.7765 1394.3149 1416.6345 1420.3849 1424.6848 1478.0747 1488.7024 1492.3962 1503.1962 1508.2069 1509.5250 1755.7031 2995.5774 3058.9004 3062.0979 3064.4747 3072.3905 3095.8431 3122.1732 3127.5092 3131.6626 3145.1441 3151.3815 3163.2016 Zero-point correction (Hartree): 0.189213 2-ONO2-3-hexoxyl.RRpmtp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28936955 Electronic state : 2-A Cartesian coordinates (Angs): C 0.495551 0.517260 -0.135613 C -0.856724 -0.177649 0.006859 O 1.415818 -0.460261 0.407948 C 0.611861 1.819624 0.627831 H 0.714114 0.641229 -1.194709 C -2.015744 0.743906 -0.451308 O -0.927784 -1.306355 -0.761774 H -1.031168 -0.435986 1.061524 N 2.728813 -0.332099 0.005253 O 3.454478 -1.124516 0.517289 O 2.992077 0.528157 -0.788975 C -3.370806 0.044613 -0.490528 H -2.048114 1.578086 0.251137 H -1.762370 1.143179 -1.435277 C -3.752626 -0.600621 0.835818 H -4.119197 0.788628 -0.767685 H -3.367796 -0.709815 -1.276858 H -4.772790 -0.979330 0.803478 H -3.097292 -1.440357 1.065991 H -3.688935 0.118250 1.655188 H 0.264222 1.691439 1.653698 H 0.016240 2.593610 0.147539 H 1.645618 2.156771 0.644947 Rotational constants (GHz): 2.6138400 0.5064100 0.4712900 Vibrational harmonic frequencies (cm-1): 53.3497 60.5091 76.6631 100.5216 131.1044 153.9445 229.3993 235.2227 259.6799 273.9448 285.8204 385.5941 388.8962 417.0957 519.2296 529.7559 635.2466 736.0496 769.5571 821.1537 860.2000 886.1832 903.2389 929.5517 969.7313 986.5009 1015.4468 1077.0503 1088.2755 1096.7494 1136.0309 1143.8182 1176.5759 1217.3940 1275.6891 1298.1178 1310.4622 1357.0843 1357.8287 1380.0439 1405.0537 1416.4407 1419.3410 1424.3687 1479.4979 1492.1805 1493.2105 1502.9686 1507.8898 1516.9204 1755.8884 2995.7013 3057.8980 3064.7008 3072.8850 3074.1330 3105.4396 3118.6318 3125.7538 3132.3575 3142.2036 3151.5708 3164.6580 Zero-point correction (Hartree): 0.189426 2-ONO2-3-hexoxyl.RRpmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28910725 Electronic state : 2-A Cartesian coordinates (Angs): C -0.525750 0.412723 0.090737 C 0.712397 -0.396032 -0.292941 O -1.604843 -0.378398 -0.463738 C -0.562502 1.813485 -0.482629 H -0.621477 0.410019 1.174985 C 2.015875 0.306625 0.153784 O 0.711922 -1.624629 0.310733 H 0.756674 -0.516161 -1.385539 N -2.846863 -0.171636 0.099837 O -3.708337 -0.805405 -0.422413 O -2.925990 0.592088 1.022150 C 3.269367 -0.498934 -0.160131 H 2.055454 1.267633 -0.361252 H 1.949718 0.507804 1.225935 C 4.531381 0.281310 0.182922 H 3.246354 -1.438353 0.390964 H 3.268508 -0.761725 -1.220460 H 5.425915 -0.298852 -0.037626 H 4.585438 1.210337 -0.386398 H 4.553156 0.539035 1.242555 H -0.327408 1.795679 -1.547526 H 0.157613 2.450249 0.027539 H -1.548537 2.251473 -0.346341 Rotational constants (GHz): 2.9598300 0.4602000 0.4253900 Vibrational harmonic frequencies (cm-1): 43.2610 68.8363 74.5385 91.2125 116.1214 129.7009 213.1910 232.4923 247.2891 252.3142 290.7576 323.2372 379.0603 417.0238 503.6272 536.0520 630.9855 741.6021 751.6811 820.9084 849.5639 896.1628 908.9694 931.6543 976.4215 1001.1586 1019.1611 1071.6004 1079.7152 1091.0437 1134.4802 1145.0524 1170.9261 1232.4489 1274.0724 1292.0827 1319.2451 1334.6487 1358.3326 1382.4299 1404.0916 1415.9639 1419.4741 1422.7178 1479.8123 1492.9381 1496.4357 1504.7475 1507.9596 1512.9426 1755.3662 2992.3174 3057.8033 3059.1779 3069.5543 3072.5648 3101.5678 3116.2179 3126.1881 3133.4825 3139.9326 3151.8110 3163.4354 Zero-point correction (Hartree): 0.188927 2-ONO2-3-hexoxyl.RRppmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28281875 Electronic state : 2-A Cartesian coordinates (Angs): C -0.445336 -0.247034 -0.999469 C 0.580412 0.624769 -0.271077 O -1.805189 0.191845 -0.731812 C -0.271186 -1.745684 -0.842665 H -0.388401 0.023240 -2.054765 C 2.019084 0.337845 -0.798513 O 0.367404 1.953014 -0.527685 H 0.565775 0.436353 0.806719 N -2.303341 -0.000649 0.535932 O -3.440501 0.330912 0.646704 O -1.572341 -0.462144 1.371297 C 2.813729 -0.611494 0.096309 H 1.937532 -0.045429 -1.816854 H 2.541883 1.293281 -0.862992 C 3.255949 0.038093 1.401450 H 2.226956 -1.507266 0.305687 H 3.693524 -0.940608 -0.459410 H 3.813939 -0.664576 2.018261 H 3.896507 0.898206 1.204859 H 2.405034 0.386712 1.987062 H -0.157245 -2.040625 0.196565 H 0.611019 -2.062920 -1.397177 H -1.134028 -2.259803 -1.263726 Rotational constants (GHz): 1.9201400 0.6114800 0.6029600 Vibrational harmonic frequencies (cm-1): 41.7301 58.4174 63.1567 102.7050 117.0423 189.9362 209.9807 221.8959 260.4615 297.2735 331.8649 359.6659 381.0316 427.6149 453.0644 528.7979 637.2547 747.1273 774.4543 821.4593 829.1288 871.7356 905.1355 933.3782 964.2987 987.3401 1032.1550 1051.3375 1093.4123 1099.8012 1136.3299 1148.4699 1185.5844 1239.9898 1260.2020 1299.4791 1316.1385 1355.3495 1368.2512 1375.1179 1410.2829 1414.4591 1419.3610 1425.7197 1484.9985 1489.8510 1496.6314 1506.2083 1507.3115 1513.5320 1750.7394 3048.7894 3064.5974 3067.9205 3071.3743 3081.1794 3101.4378 3103.6005 3115.1913 3134.1295 3140.7547 3148.4300 3174.0810 Zero-point correction (Hartree): 0.189425 2-ONO2-3-hexoxyl.RRppmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28552844 Electronic state : 2-A Cartesian coordinates (Angs): C 0.528413 1.020831 -0.434721 C -0.612016 -0.003306 -0.247232 O 1.797685 0.397456 -0.726383 C 0.627395 2.047219 0.678046 H 0.363876 1.531390 -1.384985 C -1.964888 0.587566 -0.683697 O -0.375181 -1.196250 -0.857795 H -0.685678 -0.260400 0.822831 N 2.285823 -0.500532 0.195152 O 3.299669 -1.017839 -0.148468 O 1.671955 -0.655219 1.216620 C -3.147846 -0.333838 -0.410286 H -2.103452 1.538075 -0.162940 H -1.901209 0.810598 -1.750928 C -3.347549 -0.647414 1.068123 H -4.045002 0.145524 -0.804763 H -3.014141 -1.260090 -0.968942 H -4.278341 -1.189436 1.227369 H -2.541989 -1.268109 1.459992 H -3.388816 0.268167 1.661531 H 0.749036 1.572687 1.648400 H -0.278755 2.651271 0.696083 H 1.469638 2.712514 0.497102 Rotational constants (GHz): 2.0697900 0.6151100 0.5728600 Vibrational harmonic frequencies (cm-1): 24.2958 46.5737 61.9845 94.2044 126.4354 179.8313 193.8944 232.3392 245.0483 285.5153 305.5999 312.8759 378.9808 428.8008 490.9230 555.9914 640.0729 739.1739 770.2718 815.0306 824.5072 859.2510 896.9668 930.2216 968.8420 984.4665 1008.2579 1043.6819 1060.7246 1103.4513 1129.5604 1149.8521 1175.9456 1195.6649 1261.6107 1288.1679 1312.2032 1356.7456 1368.2664 1375.1599 1385.6050 1414.3471 1418.1940 1421.0126 1480.9676 1491.9632 1492.4980 1503.2231 1508.8874 1516.0185 1755.6650 2959.3074 3057.3405 3058.2061 3074.1116 3082.1347 3091.5389 3100.6952 3111.6684 3131.0148 3138.5853 3152.0189 3170.1509 Zero-point correction (Hartree): 0.188488 2-ONO2-3-hexoxyl.RRppmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28305552 Electronic state : 2-A Cartesian coordinates (Angs): C -0.409596 -0.132950 -0.920129 C 0.422735 0.788680 -0.014400 O -1.829827 0.128386 -0.808799 C -0.080014 -1.612263 -0.841969 H -0.253273 0.215293 -1.942559 C 1.936604 0.655420 -0.283367 O 0.002469 2.085727 -0.103631 H 0.243879 0.525927 1.042360 N -2.444005 -0.172437 0.383472 O -3.614069 0.039583 0.373823 O -1.768115 -0.603157 1.280691 C 2.662061 -0.305279 0.653244 H 2.092228 0.356566 -1.324498 H 2.364393 1.652932 -0.178292 C 4.138634 -0.427516 0.302403 H 2.552644 0.056239 1.678002 H 2.193334 -1.290129 0.623199 H 4.656402 -1.095393 0.989066 H 4.267234 -0.819127 -0.707637 H 4.628996 0.545671 0.345178 H -0.090368 -1.981980 0.179505 H 0.907465 -1.783327 -1.268497 H -0.801099 -2.176467 -1.431483 Rotational constants (GHz): 2.2519600 0.5616800 0.5263500 Vibrational harmonic frequencies (cm-1): 28.6831 56.2866 77.0006 92.1902 108.8007 173.3847 223.7231 233.4266 249.7689 284.6462 293.6278 320.8456 380.9473 392.0274 479.7835 552.7201 638.2571 734.5568 762.9215 812.9539 821.3581 870.7810 895.4442 933.6605 971.3975 988.4531 1036.8157 1060.5991 1071.4922 1089.4431 1139.5428 1154.6733 1175.0015 1197.6158 1243.0261 1294.8898 1305.2618 1334.5791 1360.1501 1373.9216 1392.2522 1415.0771 1416.5258 1417.7374 1483.3856 1494.4489 1501.8591 1503.7191 1510.2640 1516.5931 1751.1026 2952.1928 3047.2241 3059.5660 3067.6617 3081.8075 3094.1605 3094.8769 3113.7143 3130.3184 3138.7446 3148.8592 3177.2897 Zero-point correction (Hartree): 0.188459 2-ONO2-3-hexoxyl.RRpppm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28252563 Electronic state : 2-A Cartesian coordinates (Angs): C 0.094297 0.479996 -0.313097 C -0.461218 -0.774875 0.377841 O 1.395857 0.232622 -0.901891 C 0.050835 1.743306 0.527985 H -0.472434 0.627858 -1.232028 C -1.892870 -0.627979 0.918817 O -0.341180 -1.883182 -0.411951 H 0.188657 -1.002971 1.240438 N 2.454248 0.012618 -0.053040 O 3.485110 -0.150833 -0.622949 O 2.244964 0.010271 1.131768 C -2.973899 -0.477556 -0.158551 H -2.079975 -1.539658 1.485247 H -1.936639 0.201977 1.626998 C -3.255045 0.953199 -0.609269 H -2.711647 -1.101796 -1.016193 H -3.900821 -0.891696 0.239425 H -4.107157 0.980364 -1.287268 H -3.493092 1.586735 0.247023 H -2.414745 1.406592 -1.133347 H 0.388512 1.567262 1.545823 H -0.969720 2.120213 0.557926 H 0.678715 2.509227 0.075066 Rotational constants (GHz): 2.2406500 0.6202200 0.5718500 Vibrational harmonic frequencies (cm-1): 34.4170 62.7606 91.2006 111.2310 129.0641 190.2742 204.7969 222.1570 265.2915 289.3769 312.9719 365.4019 391.9547 438.1180 504.6212 551.0837 646.3929 744.1711 787.5160 796.0049 821.1950 877.7390 880.7254 931.4519 982.2835 988.7908 1035.1460 1048.5553 1055.7538 1115.0794 1137.5314 1141.4242 1160.7839 1188.8608 1243.1541 1286.6843 1318.8377 1353.2262 1371.2370 1380.1690 1385.3331 1410.7275 1415.2643 1427.6497 1477.6146 1493.4792 1500.1669 1503.4785 1508.2648 1515.8749 1750.6200 2955.1820 3058.8182 3063.7866 3072.5637 3084.7936 3098.8811 3113.6903 3120.3339 3128.9489 3142.2345 3157.0486 3171.5821 Zero-point correction (Hartree): 0.189119 2-ONO2-3-hexoxyl.RRpppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28675850 Electronic state : 2-A Cartesian coordinates (Angs): C 0.147961 0.440509 -0.524301 C -0.555196 -0.179159 0.691910 O 1.346606 -0.287917 -0.887331 C 0.364156 1.940820 -0.434434 H -0.455298 0.211779 -1.403611 C -1.913805 0.484185 0.991576 O -0.660906 -1.537119 0.595657 H 0.072191 -0.024322 1.585467 N 2.408987 -0.246657 -0.016196 O 3.357281 -0.849573 -0.405659 O 2.282884 0.371331 1.008150 C -2.888157 0.472280 -0.184516 H -2.343769 -0.065194 1.829971 H -1.737481 1.506649 1.327692 C -3.179218 -0.925981 -0.714498 H -3.817684 0.937246 0.148264 H -2.512778 1.105471 -0.992499 H -3.925865 -0.896148 -1.506981 H -2.282010 -1.398117 -1.120293 H -3.550059 -1.571873 0.081582 H 0.754653 2.239986 0.534648 H -0.584164 2.449517 -0.602030 H 1.057994 2.261906 -1.209793 Rotational constants (GHz): 2.2340400 0.6332200 0.5889900 Vibrational harmonic frequencies (cm-1): 40.9875 66.3442 90.6756 119.0396 148.4908 190.2951 207.3545 227.9127 260.6238 292.5612 323.6294 385.4336 388.4689 435.9395 524.1247 551.2456 654.5208 750.3909 790.8610 818.8797 821.7103 847.2650 900.8216 931.5052 973.3991 987.1688 1031.2787 1051.5360 1056.5783 1098.6414 1140.8310 1145.1990 1159.1986 1194.6893 1247.5312 1292.0000 1300.0498 1360.6400 1369.3687 1378.4477 1387.4972 1414.3752 1420.6668 1424.5825 1476.8330 1491.5747 1498.0662 1503.1505 1507.3843 1510.2848 1751.3013 2962.1001 3053.3352 3057.3218 3074.4079 3082.2159 3090.6886 3105.5863 3119.2166 3122.7055 3137.8202 3151.1037 3170.6419 Zero-point correction (Hartree): 0.189244 2-ONO2-3-hexoxyl.RRpppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28588821 Electronic state : 2-A Cartesian coordinates (Angs): C 0.276249 0.417369 -0.534770 C -0.421428 -0.597870 0.382628 O 1.604498 -0.025173 -0.909651 C 0.237840 1.855878 -0.050230 H -0.201380 0.350985 -1.512512 C -1.854930 -0.189721 0.752402 O -0.383463 -1.860524 -0.140445 H 0.151433 -0.681418 1.321220 N 2.569684 -0.051738 0.069014 O 3.636289 -0.389123 -0.334446 O 2.255706 0.257482 1.188563 C -2.775107 -0.056415 -0.457222 H -2.240109 -0.964138 1.417149 H -1.835165 0.742594 1.320146 C -4.216431 0.203956 -0.040786 H -2.433906 0.756889 -1.102812 H -2.715935 -0.972711 -1.049389 H -4.869382 0.305080 -0.906278 H -4.594471 -0.614331 0.572686 H -4.291550 1.120768 0.545795 H 0.479206 1.940618 1.005720 H -0.759899 2.260463 -0.215475 H 0.941983 2.456893 -0.623641 Rotational constants (GHz): 2.6141500 0.5436700 0.5096000 Vibrational harmonic frequencies (cm-1): 40.7069 62.5384 92.2609 111.7851 122.8198 180.6094 201.6751 232.5791 249.9534 287.7074 305.9369 343.9823 387.0276 422.7475 524.9189 565.1019 656.9984 742.9256 761.8090 819.3806 822.8042 864.8944 903.6720 933.4742 985.8822 991.5006 1030.0561 1050.3130 1061.9599 1093.6563 1142.6888 1155.4860 1161.8560 1197.1078 1250.1733 1290.8049 1323.7710 1336.9687 1361.0735 1380.6346 1399.2231 1415.5576 1416.6164 1423.1737 1479.0033 1494.6766 1499.4972 1504.1943 1506.7827 1513.9915 1750.5282 2966.2144 3049.8701 3059.8374 3071.4628 3081.3746 3082.8698 3108.3244 3116.0580 3128.1544 3139.0231 3149.2437 3172.5879 Zero-point correction (Hartree): 0.189044 2-ONO2-3-hexoxyl.RRpptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28450593 Electronic state : 2-A Cartesian coordinates (Angs): C 0.521984 0.670692 -0.696197 C -0.584462 -0.043151 0.087322 O 1.678677 -0.190822 -0.876004 C 0.885788 2.056881 -0.194472 H 0.191187 0.722661 -1.733942 C -1.888345 0.802270 0.046425 O -0.872633 -1.258337 -0.464249 H -0.313580 -0.156409 1.143432 N 2.439257 -0.474322 0.234737 O 3.392119 -1.143782 -0.008915 O 2.081072 -0.036625 1.295353 C -3.084607 0.131662 0.715511 H -1.645777 1.736848 0.552003 H -2.116256 1.035227 -0.997092 C -3.817423 -0.857636 -0.182236 H -2.751409 -0.365665 1.628962 H -3.779517 0.913742 1.026182 H -4.672098 -1.291532 0.335251 H -4.187974 -0.359121 -1.078978 H -3.161268 -1.668936 -0.493392 H 0.918957 2.103222 0.891082 H 0.152385 2.774742 -0.557206 H 1.859053 2.347698 -0.587057 Rotational constants (GHz): 2.3069600 0.5662400 0.5186600 Vibrational harmonic frequencies (cm-1): 39.7797 54.7586 60.5433 102.7284 122.2660 169.0520 191.8083 230.4288 258.5306 289.0682 305.8923 356.9612 387.8043 410.3814 508.9544 519.8671 636.6475 748.2217 779.9708 821.2050 842.3877 870.8682 906.1556 933.0362 962.1688 985.6373 1019.6730 1066.7323 1090.4571 1105.8524 1131.9336 1141.4475 1165.0468 1233.9206 1278.9220 1291.5701 1310.5752 1354.7929 1372.6053 1383.7397 1401.6459 1412.7531 1419.7108 1422.2411 1477.8829 1489.0825 1499.1758 1503.7630 1504.5049 1509.5986 1751.2882 3029.9919 3058.3701 3060.8456 3064.0693 3081.3038 3095.7817 3104.6726 3121.1818 3131.2220 3144.8426 3151.6189 3168.1821 Zero-point correction (Hartree): 0.189193 2-ONO2-3-hexoxyl.RRpptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28583285 Electronic state : 2-A Cartesian coordinates (Angs): C 0.561809 0.999455 -0.424727 C -0.643311 0.055219 -0.337275 O 1.779729 0.286813 -0.759568 C 0.730426 1.945677 0.751419 H 0.447984 1.576646 -1.343547 C -1.957418 0.836315 -0.126619 O -0.731011 -0.766930 -1.421717 H -0.522957 -0.619459 0.525989 N 2.301520 -0.561124 0.187653 O 3.321231 -1.071541 -0.150579 O 1.701986 -0.698245 1.221673 C -3.198412 -0.047649 -0.180283 H -1.898018 1.333437 0.843114 H -2.016225 1.616660 -0.889811 C -3.179255 -1.171912 0.848450 H -4.069255 0.588075 -0.013462 H -3.299402 -0.468510 -1.180169 H -4.133418 -1.695852 0.869531 H -2.408410 -1.906519 0.617056 H -2.989419 -0.783261 1.851035 H 0.585225 1.443842 1.704576 H 0.007737 2.755232 0.665993 H 1.727015 2.384168 0.731864 Rotational constants (GHz): 1.9985800 0.6088700 0.5713400 Vibrational harmonic frequencies (cm-1): 40.0456 57.5027 60.3807 96.9447 121.8405 174.1038 191.6450 235.8895 248.0670 271.4698 287.0894 319.7706 382.5076 421.0105 507.8015 531.8937 637.6583 742.0316 766.5303 818.7944 821.9064 859.5356 898.2562 932.0276 952.6605 986.9553 1001.5719 1047.4977 1064.2265 1100.4489 1141.3789 1149.3129 1176.9937 1186.8173 1264.1187 1277.1873 1311.0483 1354.2789 1370.5144 1376.5500 1389.4040 1413.9419 1416.6603 1419.9402 1483.3524 1491.1920 1498.4764 1503.4931 1506.5670 1515.9631 1750.1778 2968.0046 3054.8459 3058.0918 3075.3315 3081.3628 3098.2480 3102.3702 3115.3143 3132.6516 3141.3615 3152.0335 3168.7693 Zero-point correction (Hartree): 0.188459 2-ONO2-3-hexoxyl.RRpptt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28568286 Electronic state : 2-A Cartesian coordinates (Angs): C 0.562917 0.679287 -0.710459 C -0.498962 -0.286084 -0.162789 O 1.858033 0.041533 -0.833071 C 0.628714 2.030282 -0.018441 H 0.345886 0.823988 -1.769818 C -1.905551 0.333340 -0.182117 O -0.465042 -1.491187 -0.802613 H -0.260460 -0.533461 0.886493 N 2.510868 -0.298842 0.327464 O 3.578725 -0.787132 0.139021 O 1.962912 -0.076205 1.375174 C -2.972655 -0.606847 0.360316 H -1.889244 1.250771 0.408724 H -2.144968 0.618628 -1.211270 C -4.353053 0.036431 0.343888 H -2.976810 -1.523633 -0.227872 H -2.708660 -0.894223 1.381095 H -5.110328 -0.642647 0.732502 H -4.371762 0.942297 0.951381 H -4.640906 0.311726 -0.671604 H 0.564134 1.939820 1.062785 H -0.190399 2.654938 -0.369772 H 1.561965 2.529161 -0.275361 Rotational constants (GHz): 2.4408600 0.5221300 0.4920000 Vibrational harmonic frequencies (cm-1): 29.9314 57.2634 63.1704 91.9521 111.2968 149.4427 199.8934 239.0785 249.3292 282.3740 289.4545 317.2527 379.7743 395.0201 514.0160 539.6711 639.6949 741.2171 763.8852 820.8854 836.9615 864.1013 909.5227 934.0543 973.1604 988.2107 999.6401 1064.9296 1067.0228 1104.6111 1140.0017 1150.0423 1183.5963 1196.3738 1249.4652 1277.5335 1314.2157 1333.5404 1357.8743 1374.6844 1394.1185 1414.0484 1416.0058 1421.9972 1483.9263 1497.8636 1501.2727 1505.6122 1506.4858 1514.0350 1750.8047 2959.0233 3044.7479 3058.1789 3063.3869 3081.6220 3096.3254 3099.0627 3113.1800 3132.4066 3138.6289 3152.0688 3170.0998 Zero-point correction (Hartree): 0.188425 2-ONO2-3-hexoxyl.RRptmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28711680 Electronic state : 2-A Cartesian coordinates (Angs): C -0.592724 1.041574 0.182357 C 0.637783 0.201096 -0.225072 O -1.763570 0.522917 -0.459273 C -0.491016 2.479054 -0.282471 H -0.728484 0.986546 1.261099 C 1.796620 0.370775 0.764363 O 0.332955 -1.111258 -0.456778 H 0.960628 0.552932 -1.226058 N -2.288162 -0.626892 0.118266 O -3.117850 -1.144398 -0.556977 O -1.892624 -0.938725 1.204753 C 3.182700 0.161695 0.162945 H 1.735938 1.372023 1.196778 H 1.622440 -0.334451 1.581113 C 3.410042 -1.227567 -0.422721 H 3.350137 0.918501 -0.608680 H 3.923041 0.351281 0.941930 H 4.442956 -1.340211 -0.749501 H 3.199624 -1.998843 0.318763 H 2.761645 -1.416970 -1.276222 H -0.476351 2.521403 -1.371117 H 0.428125 2.925516 0.094295 H -1.334284 3.062467 0.079527 Rotational constants (GHz): 1.8928600 0.6474700 0.5437900 Vibrational harmonic frequencies (cm-1): 30.4735 52.4629 68.2870 101.4721 118.8775 202.3121 219.5007 236.8136 246.8388 288.6843 324.6128 347.7162 390.6611 413.8372 500.3002 563.8191 634.4078 744.7060 771.2400 813.9318 838.4480 879.4841 897.4781 923.6207 978.2079 992.2442 1015.9745 1059.3456 1071.7600 1107.7098 1119.1666 1175.4811 1184.7245 1191.3306 1243.4059 1288.9390 1320.7541 1341.8639 1360.4784 1374.4115 1383.0492 1415.3206 1422.2462 1425.3414 1477.0680 1488.9475 1490.8772 1501.5912 1506.9795 1507.6434 1764.9472 2901.5187 3045.8067 3056.1789 3067.4048 3076.0239 3089.2665 3100.1064 3119.4015 3134.9320 3145.5759 3151.3210 3162.3753 Zero-point correction (Hartree): 0.188791 2-ONO2-3-hexoxyl.RRptmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28632235 Electronic state : 2-A Cartesian coordinates (Angs): C -0.377484 0.692692 0.272722 C 0.457164 -0.453981 -0.324621 O -1.640235 0.732962 -0.406239 C 0.245269 2.057376 0.069383 H -0.550281 0.497812 1.329138 C 1.835445 -0.608492 0.335788 O -0.268162 -1.611577 -0.386620 H 0.592150 -0.211518 -1.398775 N -2.622178 -0.120409 0.091100 O -3.538370 -0.244926 -0.655856 O -2.467134 -0.581593 1.183266 C 2.984690 -0.033717 -0.486808 H 1.819555 -0.143465 1.326286 H 1.998917 -1.674860 0.494931 C 4.321633 -0.161371 0.229717 H 3.025644 -0.557004 -1.444930 H 2.788310 1.015760 -0.718844 H 5.137332 0.232663 -0.374479 H 4.309410 0.383567 1.174587 H 4.541895 -1.205827 0.452944 H 0.406249 2.254329 -0.990409 H 1.203011 2.108516 0.584603 H -0.406034 2.828910 0.473750 Rotational constants (GHz): 2.5615300 0.5281600 0.4823000 Vibrational harmonic frequencies (cm-1): 40.3778 55.9532 76.5681 86.9031 105.7422 200.8435 219.0292 236.7366 254.7029 269.9015 308.4313 351.3225 376.3628 422.9633 521.4061 544.1724 631.3101 736.9303 741.3601 812.3498 846.1360 891.2708 915.3070 920.0052 980.4352 1005.7485 1035.0495 1073.2932 1090.2923 1103.8149 1125.0104 1167.3992 1182.3313 1199.6787 1242.9462 1279.2303 1311.3880 1334.8127 1346.5962 1357.5576 1395.0258 1414.6319 1416.8652 1420.6660 1484.7206 1490.8372 1499.2019 1503.5229 1504.6844 1514.6505 1768.4278 2897.5836 3046.4107 3057.6367 3061.5340 3074.2160 3084.2601 3111.6513 3127.8431 3128.4418 3138.1942 3152.9000 3161.3551 Zero-point correction (Hartree): 0.188762 2-ONO2-3-hexoxyl.RRptpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28630668 Electronic state : 2-A Cartesian coordinates (Angs): C -0.111059 0.789155 -0.005096 C 0.490417 -0.111840 -1.098670 O -1.536825 0.798130 -0.173270 C 0.324572 2.234576 -0.115342 H 0.117084 0.381371 0.975806 C 2.006272 -0.306535 -1.021615 O -0.182525 -1.301934 -1.181645 H 0.236502 0.367522 -2.064707 N -2.218583 -0.257329 0.425049 O -3.342169 -0.347369 0.048082 O -1.642089 -0.906790 1.248038 C 2.476519 -0.963610 0.283774 H 2.264418 -0.938976 -1.870494 H 2.515009 0.648176 -1.171535 C 2.915438 0.026422 1.359005 H 1.682739 -1.611740 0.665009 H 3.317165 -1.620495 0.060849 H 3.272918 -0.494563 2.246171 H 3.728538 0.654014 0.990486 H 2.108257 0.687526 1.673738 H 0.062172 2.640380 -1.092191 H 1.402177 2.310209 0.016836 H -0.160993 2.832570 0.652705 Rotational constants (GHz): 1.7857600 0.6892400 0.6537000 Vibrational harmonic frequencies (cm-1): 32.4837 64.8892 77.9675 113.4891 119.4421 191.1067 198.9854 225.8001 247.3135 282.3552 338.9915 346.3429 389.6632 439.7619 503.1163 575.2649 650.5895 739.2740 785.3499 807.3558 817.5726 879.8196 895.9864 919.0474 977.3975 993.8110 1040.6016 1059.0314 1086.3481 1107.7552 1135.1956 1148.8906 1174.3721 1204.3185 1243.1048 1285.5434 1313.8263 1345.0007 1363.7505 1372.0542 1386.0911 1412.7003 1414.7936 1427.5117 1480.0787 1493.0412 1498.2723 1502.4834 1506.9308 1511.3207 1766.9172 2912.8956 3055.7867 3063.1686 3070.2539 3077.0323 3099.2252 3118.0626 3128.9276 3137.6364 3144.0357 3158.6139 3163.7361 Zero-point correction (Hartree): 0.189139 2-ONO2-3-hexoxyl.RRptpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29051169 Electronic state : 2-A Cartesian coordinates (Angs): C 0.170496 0.891320 -0.301932 C -0.658333 0.441263 0.910110 O 1.559605 0.766984 0.047417 C -0.041755 2.346064 -0.662181 H -0.029913 0.247264 -1.154272 C -2.175976 0.502424 0.690789 O -0.239446 -0.768860 1.394413 H -0.406752 1.128054 1.741769 N 2.131317 -0.481502 -0.174599 O 3.181768 -0.605143 0.367987 O 1.555116 -1.248945 -0.889147 C -2.643146 -0.253219 -0.552661 H -2.635666 0.069427 1.580363 H -2.488650 1.546281 0.639360 C -2.194931 -1.709720 -0.571253 H -3.732490 -0.202778 -0.588456 H -2.291053 0.256135 -1.453550 H -2.599087 -2.231305 -1.437808 H -1.106914 -1.798180 -0.610404 H -2.530546 -2.228226 0.327254 H 0.149278 2.989313 0.196898 H -1.068408 2.498248 -0.991486 H 0.626517 2.635213 -1.470078 Rotational constants (GHz): 1.6829000 0.7816300 0.6615500 Vibrational harmonic frequencies (cm-1): 56.5233 68.8343 89.7819 122.8144 158.4847 192.9644 225.2619 233.0748 262.9428 311.1847 331.7250 364.0817 394.0671 438.5603 523.7368 567.0370 649.7992 739.2604 796.9996 810.9168 821.1780 865.0342 903.6120 919.7974 974.9575 986.5015 1042.2927 1051.4775 1074.8566 1109.2308 1138.7661 1148.9330 1176.5621 1191.3811 1244.9979 1291.0154 1299.5692 1357.6984 1366.7489 1374.9155 1382.0885 1414.5228 1422.1362 1426.7757 1477.8794 1493.5335 1496.9265 1503.1132 1507.1984 1512.8040 1765.9233 2915.7988 3054.1905 3057.2368 3071.3886 3074.3081 3091.4788 3117.3597 3123.1947 3137.3553 3140.1953 3155.8972 3161.6286 Zero-point correction (Hartree): 0.189499 2-ONO2-3-hexoxyl.RRptpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28890371 Electronic state : 2-A Cartesian coordinates (Angs): C 0.331687 0.804832 -0.193949 C -0.448609 0.117803 0.939630 O 1.729547 0.717127 0.124098 C 0.020327 2.280054 -0.326110 H 0.156770 0.284664 -1.131731 C -1.968097 0.160284 0.780470 O 0.028095 -1.146853 1.163043 H -0.165401 0.646208 1.870847 N 2.377226 -0.439637 -0.302014 O 3.442290 -0.578675 0.207573 O 1.838667 -1.117265 -1.126851 C -2.449919 -0.473629 -0.521088 H -2.389692 -0.382837 1.628064 H -2.322594 1.190776 0.853695 C -3.965751 -0.611495 -0.557278 H -2.121285 0.126958 -1.372981 H -1.981038 -1.454766 -0.630632 H -4.303490 -1.051313 -1.494352 H -4.314885 -1.245878 0.257899 H -4.447221 0.361699 -0.450186 H 0.169096 2.795058 0.622938 H -1.014322 2.412604 -0.637845 H 0.666857 2.732517 -1.074587 Rotational constants (GHz): 2.0314100 0.5994300 0.5490700 Vibrational harmonic frequencies (cm-1): 34.1944 61.3845 83.0780 97.8373 110.4406 174.6321 207.2118 227.2685 251.4209 277.3848 320.2427 349.0302 379.1903 421.6207 513.0094 585.3062 674.9472 740.1041 744.0794 811.0176 828.0330 872.3622 913.4456 918.3836 978.9723 992.8316 1038.0718 1062.4216 1087.7539 1106.2000 1132.4396 1166.4858 1181.4114 1202.2301 1250.4837 1290.4148 1322.1092 1336.4810 1351.2071 1370.3567 1400.7788 1414.1051 1416.0799 1426.0769 1478.7685 1491.4687 1499.0118 1502.1248 1504.5528 1511.3565 1767.5208 2920.8042 3048.1056 3059.7932 3066.1438 3074.7089 3080.8187 3110.1655 3127.3092 3139.1833 3141.4123 3157.2489 3161.9109 Zero-point correction (Hartree): 0.189008 2-ONO2-3-hexoxyl.RRpttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28592087 Electronic state : 2-A Cartesian coordinates (Angs): C -0.566972 0.969915 0.255888 C 0.687382 0.210296 -0.257889 O -1.708906 0.507451 -0.483983 C -0.505899 2.460574 -0.008543 H -0.712826 0.755234 1.311541 C 1.977915 0.718815 0.380442 O 0.443523 -1.108274 0.042434 H 0.700170 0.359691 -1.348345 N -2.356115 -0.618653 0.019333 O -3.156078 -1.060989 -0.740733 O -2.073680 -0.982290 1.122213 C 3.223298 0.088301 -0.241366 H 2.038126 1.800523 0.259083 H 1.934945 0.499959 1.450851 C 3.297441 -1.426887 -0.102931 H 3.265082 0.363200 -1.298684 H 4.100502 0.539270 0.225749 H 4.244238 -1.802223 -0.489652 H 3.209686 -1.728789 0.940888 H 2.495160 -1.921360 -0.652534 H -0.255408 2.662493 -1.049295 H 0.233272 2.930922 0.633961 H -1.478013 2.898386 0.208041 Rotational constants (GHz): 1.9181000 0.6400300 0.5274300 Vibrational harmonic frequencies (cm-1): 41.0899 58.5145 63.9546 100.1618 124.9001 183.6898 207.7594 242.3617 272.6897 280.1712 319.5424 340.3961 397.4840 422.7452 504.1102 521.6191 618.3710 743.4171 772.8132 812.8041 851.3393 880.9163 897.7863 919.5343 954.3645 983.6804 1019.7728 1075.6168 1082.8731 1107.0097 1122.5604 1153.6054 1158.9621 1239.6896 1271.6044 1301.8819 1334.6619 1350.0048 1354.4751 1372.7808 1387.4052 1411.9874 1421.2842 1424.3357 1470.8634 1487.7678 1496.7952 1500.5624 1502.3543 1507.1593 1770.0169 2986.9300 3051.7314 3056.9340 3059.5522 3081.5613 3089.7759 3119.0990 3124.7712 3135.4650 3139.4775 3159.6227 3174.5897 Zero-point correction (Hartree): 0.189137 2-ONO2-3-hexoxyl.RRpttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28886194 Electronic state : 2-A Cartesian coordinates (Angs): C -0.513225 0.972138 0.312956 C 0.628281 0.046322 -0.163787 O -1.714085 0.667827 -0.406767 C -0.237248 2.431887 0.020845 H -0.691633 0.814185 1.375194 C 1.740385 -0.071030 0.884509 O 0.198174 -1.172208 -0.598551 H 1.048376 0.493391 -1.086306 N -2.368023 -0.483833 0.011230 O -3.237633 -0.815193 -0.727796 O -2.024411 -0.978182 1.046891 C 2.966828 -0.832469 0.395879 H 2.025505 0.935887 1.200914 H 1.307393 -0.570054 1.754383 C 3.689225 -0.145843 -0.757786 H 3.652791 -0.946638 1.236266 H 2.664481 -1.836749 0.098410 H 4.621869 -0.656573 -0.992176 H 3.087663 -0.143655 -1.666900 H 3.929468 0.889842 -0.509328 H -0.167747 2.594795 -1.054224 H 0.705444 2.727358 0.479052 H -1.029275 3.061057 0.420190 Rotational constants (GHz): 2.0292100 0.6195000 0.5450300 Vibrational harmonic frequencies (cm-1): 21.8128 30.2574 75.1417 99.4287 125.4086 189.1058 204.9605 240.9281 245.6874 285.5727 325.3942 356.4501 390.3082 424.7304 522.3031 553.8637 635.9046 742.8838 748.7138 814.7411 855.1485 880.1516 900.8670 923.8247 979.3042 997.5407 1028.8685 1054.1534 1072.0419 1110.9015 1121.6304 1161.5756 1185.2014 1195.6918 1253.7140 1291.6060 1309.5978 1347.7578 1361.2623 1374.8180 1383.9973 1415.6606 1417.6908 1424.5731 1480.2349 1490.0752 1491.7745 1503.1397 1506.6038 1513.7454 1764.3374 2912.5315 3054.3318 3057.3568 3074.6457 3076.6560 3097.8461 3109.7226 3116.7057 3130.1867 3137.6633 3152.3811 3161.6927 Zero-point correction (Hartree): 0.188889 2-ONO2-3-hexoxyl.RRpttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28926126 Electronic state : 2-A Cartesian coordinates (Angs): C -0.610035 0.979077 0.265436 C 0.496151 0.190128 -0.470077 O -1.894734 0.607255 -0.247459 C -0.509916 2.472127 0.034497 H -0.575225 0.745815 1.328257 C 1.789799 0.120321 0.344076 O 0.089747 -1.040429 -0.900214 H 0.702091 0.716294 -1.424228 N -2.366892 -0.620824 0.197197 O -3.331006 -0.986372 -0.393458 O -1.797283 -1.140684 1.113934 C 2.976734 -0.382845 -0.463702 H 2.006098 1.109890 0.755378 H 1.603058 -0.541662 1.194341 C 4.226563 -0.540068 0.391945 H 2.711969 -1.336850 -0.920667 H 3.173569 0.313486 -1.283060 H 5.070047 -0.893008 -0.199357 H 4.510930 0.408946 0.848768 H 4.057257 -1.257672 1.195454 H -0.654317 2.700982 -1.020856 H 0.474782 2.826241 0.335883 H -1.261581 3.002701 0.614229 Rotational constants (GHz): 2.0635700 0.5738300 0.5008000 Vibrational harmonic frequencies (cm-1): 28.4694 65.0381 75.3519 101.0066 126.9527 161.9247 203.5273 241.7683 246.1236 271.4318 328.1905 345.2202 375.7410 396.5636 532.5040 565.2019 640.1916 742.8613 746.4324 814.6339 855.9399 887.3903 913.2459 924.3639 979.7775 1003.8496 1043.4391 1068.2392 1072.9931 1113.6666 1119.6379 1179.2837 1188.3063 1202.7928 1250.3277 1291.3771 1314.1924 1334.2949 1347.6045 1365.9438 1397.9167 1415.1971 1416.1464 1424.4084 1480.8021 1490.5393 1497.4449 1504.4446 1506.7224 1512.6554 1764.9383 2901.3431 3047.6079 3056.7690 3060.6854 3076.4684 3088.0284 3107.6268 3118.7642 3129.7981 3138.0527 3152.8459 3162.0009 Zero-point correction (Hartree): 0.188899 2-ONO2-3-hexoxyl.RRtmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29021485 Electronic state : 2-A Cartesian coordinates (Angs): C -0.178326 0.639273 0.529420 C 1.145587 1.009487 -0.143731 O -1.014238 0.146612 -0.543968 C -0.832962 1.820092 1.211238 H -0.008671 -0.176093 1.230319 C 1.748682 -0.121714 -1.008722 O 1.065070 2.122610 -0.932044 H 1.868212 1.228441 0.658980 N -2.059405 -0.665901 -0.160949 O -2.757233 -0.990588 -1.069273 O -2.148494 -0.960253 0.999464 C 1.849666 -1.458735 -0.279196 H 1.132013 -0.224378 -1.900375 H 2.736791 0.212795 -1.324788 C 2.698318 -1.402722 0.984993 H 0.851273 -1.835551 -0.046468 H 2.284745 -2.177196 -0.975305 H 2.834667 -2.396258 1.408904 H 3.685533 -0.990266 0.770568 H 2.240720 -0.781974 1.756980 H -1.002416 2.615205 0.487777 H -0.176812 2.196464 1.996297 H -1.776850 1.528977 1.666323 Rotational constants (GHz): 1.3843000 0.7790600 0.6529900 Vibrational harmonic frequencies (cm-1): 45.5167 67.3451 90.7090 104.8393 137.5815 181.7420 200.2781 222.9725 244.9780 288.5869 289.8020 319.6910 382.0619 433.0490 525.5232 562.7668 637.5402 747.7573 782.9119 815.8168 819.9017 855.3865 910.3254 929.1752 969.7648 982.1843 1019.1881 1050.1020 1065.4660 1087.9770 1103.8421 1163.8579 1175.2781 1181.6000 1264.1451 1298.0871 1350.0901 1354.0112 1366.4838 1372.4300 1384.0098 1413.9456 1418.9114 1426.9531 1489.6068 1493.8716 1497.3914 1502.3187 1507.1316 1510.6963 1752.3099 2968.7020 3056.9742 3066.1661 3076.2138 3084.0679 3098.3741 3121.8396 3127.9174 3137.8619 3138.9620 3150.0486 3168.5771 Zero-point correction (Hartree): 0.189073 2-ONO2-3-hexoxyl.RRtmmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28785078 Electronic state : 2-A Cartesian coordinates (Angs): C -0.000323 -0.835796 -0.526216 C 1.445261 -0.930677 -0.037040 O -0.725782 -0.251838 0.579952 C -0.573051 -2.189923 -0.885638 H -0.047656 -0.151938 -1.371643 C 2.037152 0.382688 0.528860 O 1.620107 -1.880996 0.932362 H 2.065669 -1.205861 -0.904768 N -1.926611 0.340762 0.262151 O -2.495381 0.784675 1.209157 O -2.258032 0.359560 -0.891999 C 1.997262 1.573200 -0.435569 H 1.511123 0.625842 1.452135 H 3.067594 0.150684 0.792291 C 0.709552 2.394249 -0.419203 H 2.820275 2.232615 -0.157358 H 2.217125 1.234872 -1.451829 H 0.852310 3.331408 -0.955741 H -0.127918 1.884939 -0.892636 H 0.419877 2.635532 0.604141 H -0.523408 -2.850551 -0.022058 H 0.012304 -2.627840 -1.694329 H -1.603434 -2.098694 -1.220200 Rotational constants (GHz): 1.3077400 0.9343400 0.6774800 Vibrational harmonic frequencies (cm-1): 46.8911 91.9835 97.9678 104.8055 129.4074 186.3907 188.8181 224.0458 252.8449 270.9530 298.4388 317.9097 377.2284 432.1302 498.5629 563.3551 634.2480 747.2438 776.6997 817.2977 820.3059 880.9319 903.9328 929.7512 976.3416 983.4016 1027.8147 1052.4331 1062.2268 1089.5310 1101.1806 1156.7321 1169.6378 1200.6102 1266.3649 1296.0060 1342.2450 1357.2529 1361.4919 1378.0413 1386.7619 1413.4703 1424.0208 1426.4604 1488.4503 1492.8756 1495.5534 1503.4649 1507.6639 1516.6860 1750.9457 2970.2599 3052.7169 3070.2651 3076.2390 3083.7484 3098.3990 3125.4219 3133.7501 3136.6525 3149.7765 3153.4543 3170.0572 Zero-point correction (Hartree): 0.189180 2-ONO2-3-hexoxyl.RRtmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29012331 Electronic state : 2-A Cartesian coordinates (Angs): C -0.526478 0.789969 0.503834 C 0.790803 1.409892 0.032566 O -0.914966 -0.115741 -0.555410 C -1.602729 1.827883 0.734925 H -0.341893 0.205285 1.403001 C 1.844861 0.374720 -0.424976 O 0.637949 2.290256 -1.002282 H 1.222329 1.948619 0.890979 N -1.791960 -1.114851 -0.192995 O -2.131206 -1.795265 -1.109355 O -2.101758 -1.200815 0.963629 C 2.083513 -0.727594 0.600970 H 1.514003 -0.057615 -1.369271 H 2.768726 0.919902 -0.617473 C 3.238284 -1.628527 0.181624 H 2.294341 -0.282812 1.577161 H 1.180253 -1.329865 0.716827 H 3.397912 -2.426900 0.904633 H 3.037342 -2.086978 -0.786979 H 4.164329 -1.059514 0.095965 H -1.777924 2.386558 -0.182617 H -1.277587 2.522349 1.509774 H -2.527774 1.359378 1.062651 Rotational constants (GHz): 1.2587300 0.8098000 0.5910400 Vibrational harmonic frequencies (cm-1): 44.0086 66.2016 88.8910 102.6610 125.0880 157.0956 192.7918 225.1651 245.7159 257.4636 263.3306 301.6341 314.9916 431.1112 519.8850 573.9473 626.4950 746.4940 770.8564 819.9725 824.7499 862.0067 911.0749 940.2338 973.8678 978.9902 1036.3475 1053.2015 1060.3264 1073.5653 1111.1366 1162.5502 1176.6366 1208.9906 1272.9557 1303.2415 1332.5768 1353.6771 1363.7589 1377.8268 1391.2051 1412.8201 1416.2744 1428.0283 1489.9490 1493.5902 1497.6363 1502.9290 1504.4530 1512.0802 1751.9916 2972.2868 3050.7678 3063.3944 3075.9168 3084.2162 3089.2007 3127.1245 3129.2761 3137.2006 3140.6695 3149.9938 3167.8207 Zero-point correction (Hartree): 0.188724 2-ONO2-3-hexoxyl.RRtmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28196018 Electronic state : 2-A Cartesian coordinates (Angs): C -0.391139 1.069754 0.296460 C 1.130967 1.280430 0.140591 O -0.712693 -0.117627 -0.457429 C -1.209512 2.236056 -0.216307 H -0.582879 0.878401 1.351210 C 1.992307 0.283568 0.932618 O 1.415639 1.259329 -1.205446 H 1.307395 2.283296 0.556524 N -1.806598 -0.826630 -0.005537 O -2.027078 -1.800639 -0.652312 O -2.392995 -0.408912 0.954814 C 1.736711 -1.212744 0.768432 H 3.032117 0.499765 0.675204 H 1.873555 0.561505 1.983514 C 2.010198 -1.757460 -0.628889 H 2.389244 -1.719872 1.482444 H 0.718255 -1.458258 1.076258 H 1.925011 -2.843430 -0.638378 H 1.314314 -1.352232 -1.358458 H 3.019976 -1.495371 -0.949048 H -1.001043 2.404951 -1.271234 H -0.959067 3.137489 0.340902 H -2.270878 2.035330 -0.084626 Rotational constants (GHz): 1.3779100 0.9322800 0.6873800 Vibrational harmonic frequencies (cm-1): 43.0695 53.4540 79.8237 115.5081 152.9305 191.0767 212.4307 221.2319 225.8516 291.5433 310.6166 347.1037 378.4792 448.3565 535.8567 614.7204 659.0896 771.4524 796.4397 815.8684 818.4859 866.0234 903.8750 934.7790 976.9360 1008.0690 1017.9110 1078.1248 1088.8364 1120.6993 1143.7278 1158.6035 1172.3563 1269.4487 1316.9982 1326.1638 1350.4723 1360.8611 1382.7628 1400.4799 1419.5674 1423.4996 1423.9310 1476.9558 1492.3728 1496.4239 1501.9617 1502.1517 1511.7005 1724.7557 1755.5912 2990.1499 3053.2216 3060.8610 3066.2135 3079.1808 3084.2675 3097.9232 3120.0656 3130.2220 3156.3623 3164.2080 3168.2894 Zero-point correction (Hartree): 0.191048 2-ONO2-3-hexoxyl.RRtmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28705785 Electronic state : 2-A Cartesian coordinates (Angs): C -0.659031 0.898506 0.436004 C 0.738579 1.428046 0.084026 O -0.866216 -0.206232 -0.475503 C -1.741862 1.936561 0.240853 H -0.651606 0.508622 1.452671 C 1.920913 0.570653 0.550041 O 0.836410 1.786847 -1.233765 H 0.822142 2.398104 0.610341 N -1.793031 -1.142951 -0.072953 O -1.947141 -2.017721 -0.865777 O -2.321158 -0.992102 0.994506 C 2.026914 -0.803742 -0.105283 H 2.824012 1.142121 0.326113 H 1.870734 0.464190 1.636904 C 3.357814 -1.467400 0.222898 H 1.209350 -1.444004 0.227087 H 1.915265 -0.695115 -1.185832 H 3.426702 -2.458066 -0.223719 H 4.191627 -0.871038 -0.149338 H 3.483077 -1.576909 1.301405 H -1.684300 2.337539 -0.769919 H -1.605406 2.750366 0.952720 H -2.725505 1.502762 0.405313 Rotational constants (GHz): 1.3547800 0.7901000 0.5835200 Vibrational harmonic frequencies (cm-1): 23.4300 51.4962 81.0927 95.9975 129.0066 169.4487 200.2748 233.9337 241.5293 250.6737 298.1469 316.0927 357.7848 447.6081 557.0234 615.1477 670.2406 739.9653 781.0196 818.3817 820.2251 867.1694 908.8003 933.3142 982.7379 1013.5753 1035.8450 1058.9403 1064.5792 1079.7254 1108.6486 1159.8745 1168.6015 1184.6108 1250.5587 1308.4856 1328.1022 1340.4031 1351.4091 1359.7984 1403.3694 1414.6720 1415.9660 1420.7520 1476.9137 1491.4397 1495.0282 1503.5454 1504.1706 1509.5616 1753.1308 2926.6267 3053.1379 3057.4555 3071.4677 3075.7247 3090.7970 3109.1829 3120.3238 3129.3698 3139.0822 3151.2436 3166.2612 Zero-point correction (Hartree): 0.188821 2-ONO2-3-hexoxyl.RRtmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28821555 Electronic state : 2-A Cartesian coordinates (Angs): C -0.569881 0.721474 0.435577 C 0.932994 0.616896 0.166969 O -1.171945 -0.266134 -0.431999 C -1.113241 2.100566 0.131431 H -0.761867 0.432929 1.468429 C 1.464732 -0.837150 0.299919 O 1.277932 1.042052 -1.085424 H 1.450446 1.226433 0.924337 N -2.443800 -0.666692 -0.084169 O -2.923828 -1.428770 -0.862682 O -2.913638 -0.232069 0.931431 C 2.934073 -0.927320 0.689597 H 0.842340 -1.324643 1.052811 H 1.278944 -1.349620 -0.644611 C 3.888104 -0.293924 -0.315612 H 3.072836 -0.468861 1.671840 H 3.179967 -1.984404 0.807220 H 4.923657 -0.474067 -0.030268 H 3.731109 -0.710082 -1.311443 H 3.735379 0.781658 -0.386413 H -0.913081 2.350542 -0.909348 H -0.619149 2.834227 0.768478 H -2.182843 2.148850 0.320260 Rotational constants (GHz): 2.1042000 0.5641700 0.5073100 Vibrational harmonic frequencies (cm-1): 37.2538 61.7079 71.6166 98.6408 122.5601 161.9560 220.6731 229.4983 243.5618 284.0673 312.0174 326.2704 384.4457 431.0751 481.6863 590.3521 642.3334 761.2421 786.2926 820.2990 843.7483 869.2316 892.8492 932.1101 963.8869 982.6167 1009.3301 1054.4518 1084.0022 1093.4081 1104.6834 1151.9551 1167.9277 1219.7587 1271.7915 1294.9221 1340.9286 1347.6822 1364.6595 1381.2044 1391.1602 1415.3254 1423.4590 1431.5451 1475.9023 1491.4999 1492.9836 1504.1132 1505.1770 1508.7682 1753.1069 2976.2389 3053.6229 3067.1097 3069.2084 3075.8424 3090.2346 3111.4828 3120.1037 3134.9400 3148.3491 3149.1544 3168.5954 Zero-point correction (Hartree): 0.189080 2-ONO2-3-hexoxyl.RRtmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28976845 Electronic state : 2-A Cartesian coordinates (Angs): C 0.687101 0.766761 -0.442226 C -0.787361 0.956178 -0.069992 O 1.147027 -0.272680 0.454008 C 1.507271 2.024368 -0.265588 H 0.748095 0.387228 -1.461225 C -1.626493 -0.324491 -0.183446 O -0.963438 1.551562 1.150262 H -1.197539 1.688683 -0.790171 N 2.288741 -0.938008 0.059624 O 2.667004 -1.732946 0.860902 O 2.757404 -0.665565 -1.011047 C -3.123164 -0.053005 -0.152132 H -1.350451 -0.831226 -1.111975 H -1.344049 -0.988082 0.635446 C -3.935530 -1.340768 -0.186649 H -3.361112 0.516259 0.746997 H -3.393198 0.577222 -1.003678 H -5.004837 -1.135524 -0.172744 H -3.716120 -1.917948 -1.085907 H -3.703020 -1.967680 0.674753 H 1.427221 2.374761 0.761276 H 1.128574 2.801689 -0.929442 H 2.550334 1.843448 -0.513492 Rotational constants (GHz): 1.7224500 0.5762300 0.4869600 Vibrational harmonic frequencies (cm-1): 47.8457 64.0906 71.3624 97.7832 98.9119 138.0690 200.9091 217.9879 246.4143 262.7421 300.5544 305.6991 321.8346 431.2895 493.0564 592.6395 652.7087 734.5551 789.4738 820.0784 833.3929 869.3369 905.8696 932.2408 976.8876 979.2728 1011.9455 1044.6642 1067.7556 1076.7224 1112.3327 1162.9980 1174.9928 1199.4818 1258.1023 1293.1474 1325.1699 1339.5073 1352.9497 1362.5767 1397.7741 1414.6268 1417.8167 1419.8891 1484.4753 1493.1789 1498.2772 1502.3297 1504.5396 1513.6292 1754.4327 2930.7574 3050.2881 3058.9694 3060.8899 3079.0112 3097.2387 3112.3116 3117.2470 3130.2342 3137.8409 3152.2906 3173.0777 Zero-point correction (Hartree): 0.188333 2-ONO2-3-hexoxyl.RRtttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28749779 Electronic state : 2-A Cartesian coordinates (Angs): C -0.840163 1.057505 0.411090 C 0.687352 0.920710 0.370800 O -1.445013 0.177996 -0.563663 C -1.285054 2.452764 0.024196 H -1.201516 0.786079 1.399827 C 1.167688 -0.537501 0.599362 O 1.211990 1.336351 -0.818001 H 1.099394 1.519524 1.197919 N -1.897200 -1.045872 -0.109803 O -2.309204 -1.738070 -0.985994 O -1.844471 -1.277571 1.066399 C 2.684002 -0.693562 0.660151 H 0.705425 -0.848302 1.536707 H 0.758767 -1.164033 -0.196393 C 3.352435 -0.778421 -0.706645 H 3.109409 0.131797 1.236139 H 2.904009 -1.603705 1.220904 H 4.428180 -0.917019 -0.604921 H 2.958431 -1.623508 -1.272521 H 3.178524 0.125614 -1.287865 H -0.958223 2.679506 -0.989212 H -0.838298 3.176930 0.704747 H -2.367686 2.539600 0.079636 Rotational constants (GHz): 1.4558500 0.7540700 0.5934300 Vibrational harmonic frequencies (cm-1): 43.4832 54.1261 75.3023 94.3440 118.4487 152.9753 222.0431 231.4463 255.2964 278.3386 296.3453 315.7112 376.3222 450.5053 491.6599 582.6829 670.0312 754.1533 764.0236 814.7583 842.3356 877.4747 905.1847 925.9080 965.4541 981.9947 1017.5969 1033.5309 1088.0048 1096.6952 1118.5043 1150.2337 1184.4134 1236.5946 1280.9907 1287.3353 1332.9769 1343.7241 1355.5932 1381.3035 1391.9095 1414.5920 1418.4486 1432.7878 1482.3571 1489.4895 1490.1514 1504.0080 1504.1785 1509.9834 1753.2705 2979.9603 3056.1005 3064.0746 3067.2920 3076.3169 3092.6307 3123.3398 3131.9012 3139.2584 3143.7964 3153.1888 3165.5523 Zero-point correction (Hartree): 0.189162 2-ONO2-3-hexoxyl.RRtttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28867513 Electronic state : 2-A Cartesian coordinates (Angs): C -0.638930 1.009837 0.478804 C 0.796949 0.699451 0.043197 O -1.575295 0.345139 -0.402355 C -0.956837 2.485449 0.360984 H -0.799382 0.649529 1.491861 C 1.117041 -0.814354 0.002523 O 1.108595 1.219632 -1.180127 H 1.472250 1.145185 0.791019 N -2.075735 -0.871582 0.017407 O -2.779033 -1.385419 -0.794028 O -1.776632 -1.269417 1.109294 C 2.557741 -1.126898 -0.386534 H 0.890667 -1.205456 0.996250 H 0.431893 -1.287382 -0.702614 C 3.591785 -0.446940 0.502343 H 2.685038 -2.209165 -0.333574 H 2.722929 -0.840519 -1.424795 H 4.593513 -0.812104 0.281883 H 3.598215 0.632193 0.348258 H 3.390856 -0.640468 1.558065 H -0.834630 2.811032 -0.670343 H -0.272418 3.054697 0.989327 H -1.976364 2.684777 0.682643 Rotational constants (GHz): 1.5749700 0.7130000 0.5739700 Vibrational harmonic frequencies (cm-1): 48.6900 56.5091 76.1250 90.8655 127.6486 169.7174 219.5335 240.4979 251.3462 284.5325 295.0129 303.2055 345.5422 447.5794 483.6418 583.2781 676.1136 745.4677 762.4070 815.0040 841.9398 868.5072 898.3206 924.4984 962.5643 980.4144 1014.4177 1039.2710 1059.6630 1078.8658 1102.6032 1159.8678 1184.9057 1194.9864 1269.5051 1298.5830 1325.9746 1351.0197 1365.9640 1381.8636 1397.5085 1415.5991 1417.1659 1427.9603 1482.1684 1490.0232 1492.2047 1503.1567 1504.3096 1517.0866 1752.5674 2973.6221 3056.8278 3067.6151 3076.4877 3077.6160 3107.3497 3119.8953 3132.2962 3139.0409 3140.3493 3153.8724 3167.2120 Zero-point correction (Hartree): 0.188948 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-3-hexoxyl_ts1.RRmttt 1.157e+44 0.00 0.00 1.157e+44 25.4 2-ONO2-3-hexoxyl_ts1.RRmttm 1.125e+44 0.06 0.06 1.019e+44 22.4 2-ONO2-3-hexoxyl_ts1.RRmmtp 1.454e+44 0.79 0.79 3.853e+43 8.46 2-ONO2-3-hexoxyl_ts1.RRpttt 1.020e+44 0.61 0.61 3.625e+43 7.96 2-ONO2-3-hexoxyl_ts1.RRpttp 1.667e+44 1.09 1.09 2.660e+43 5.84 2-ONO2-3-hexoxyl_ts1.RRpttm 9.459e+43 0.80 0.80 2.463e+43 5.41 2-ONO2-3-hexoxyl_ts1.RRptpt 3.530e+43 0.27 0.27 2.226e+43 4.89 2-ONO2-3-hexoxyl_ts1.RRmtpt 5.522e+43 0.70 0.70 1.687e+43 3.7 2-ONO2-3-hexoxyl_ts1.RRtttt 8.309e+43 0.97 0.97 1.603e+43 3.52 2-ONO2-3-hexoxyl_ts1.RRmtmt 8.280e+43 1.16 1.16 1.172e+43 2.57 2-ONO2-3-hexoxyl_ts1.RRtttm 7.384e+43 1.29 1.29 8.313e+42 1.83 2-ONO2-3-hexoxyl_ts1.RRmtpp 3.269e+43 1.06 1.06 5.412e+42 1.19 2-ONO2-3-hexoxyl_ts1.RRpmpp 2.290e+43 0.88 0.88 5.205e+42 1.14 2-ONO2-3-hexoxyl_ts1.RRpmpm 1.359e+43 0.67 0.67 4.410e+42 0.969 2-ONO2-3-hexoxyl_ts1.RRtttp 5.931e+43 1.58 1.58 4.108e+42 0.902 2-ONO2-3-hexoxyl_ts1.RRttpt 3.537e+43 1.31 1.31 3.878e+42 0.852 2-ONO2-3-hexoxyl_ts1.RRptmt 7.273e+43 1.79 1.79 3.534e+42 0.776 2-ONO2-3-hexoxyl_ts1.RRttmt 3.941e+43 1.57 1.57 2.790e+42 0.613 2-ONO2-3-hexoxyl_ts1.RRmttp 2.161e+43 1.38 1.38 2.110e+42 0.463 2-ONO2-3-hexoxyl_ts1.RRttpp 4.152e+43 1.96 1.96 1.526e+42 0.335 2-ONO2-3-hexoxyl_ts1.RRmtmm 2.265e+43 1.79 1.79 1.102e+42 0.242 2-ONO2-3-hexoxyl_ts1.RRptpp 1.748e+43 1.85 1.85 7.665e+41 0.168 2-ONO2-3-hexoxyl_ts1.RRmtpm 2.835e+43 2.19 2.19 6.964e+41 0.153 2-ONO2-3-hexoxyl_ts1.RRttmm 3.381e+43 2.47 2.47 5.212e+41 0.114 2-ONO2-3-hexoxyl_ts1.RRpptt 6.907e+43 3.82 3.82 1.090e+41 0.0239 2-ONO2-3-hexoxyl_ts1.RRttmp 4.009e+43 3.69 3.69 7.940e+40 0.0174 2-ONO2-3-hexoxyl_ts1.RRpppt 4.334e+43 3.78 3.78 7.380e+40 0.0162 2-ONO2-3-hexoxyl_ts1.RRpptm 5.273e+43 4.03 4.03 5.807e+40 0.0128 2-ONO2-3-hexoxyl_ts1.RRpptp 7.778e+43 4.48 4.48 4.050e+40 0.00889 2-ONO2-3-hexoxyl_ts1.RRtptm 8.502e+43 4.65 4.65 3.299e+40 0.00724 2-ONO2-3-hexoxyl_ts1.RRtptp 8.142e+43 4.84 4.84 2.301e+40 0.00505 2-ONO2-3-hexoxyl_ts1.RRtppt 7.208e+43 4.82 4.82 2.118e+40 0.00465 2-ONO2-3-hexoxyl_ts1.RRpppp 3.057e+43 4.38 4.38 1.860e+40 0.00409 2-ONO2-3-hexoxyl_ts1.RRtpmt 6.269e+43 4.90 4.90 1.609e+40 0.00353 2-ONO2-3-hexoxyl_ts1.RRtptt 8.611e+43 5.18 5.18 1.370e+40 0.00301 2-ONO2-3-hexoxyl_ts1.RRpppm 1.492e+43 4.31 4.31 1.036e+40 0.00227 2-ONO2-3-hexoxyl_ts1.RRmptm 7.013e+43 5.34 5.34 8.457e+39 0.00186 2-ONO2-3-hexoxyl_ts1.RRmppt 1.453e+44 5.99 5.99 5.842e+39 0.00128 2-ONO2-3-hexoxyl_ts1.RRmptp 7.078e+43 5.97 5.97 2.976e+39 0.000654 2-ONO2-3-hexoxyl_ts1.RRtppp 3.414e+43 5.60 5.60 2.656e+39 0.000583 2-ONO2-3-hexoxyl_ts1.RRtpmm 2.977e+43 5.73 5.73 1.862e+39 0.000409 2-ONO2-3-hexoxyl_ts1.RRmppp 3.758e+43 6.64 6.64 5.058e+38 0.000111 2-ONO2-3-hexoxyl_ts1.RRtpmp 4.857e+43 7.60 7.60 1.287e+38 2.83e-05 Total 4.553e+44 100 2-ONO2-3-hexoxyl_ts1.RRmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26963921 Electronic state : 2-A Cartesian coordinates (Angs): C -0.966804 1.151133 0.110385 C 0.923124 0.514264 0.618740 O -1.554731 0.156599 -0.647725 C -0.784574 2.386923 -0.695569 H -1.339913 1.222364 1.122394 C 1.553725 0.236892 -0.729594 O 1.297280 1.473395 1.312684 H 0.469394 -0.359576 1.120655 N -2.094016 -0.937929 0.061442 O -2.500223 -1.782120 -0.665928 O -2.083029 -0.881856 1.252716 C 2.909066 -0.458610 -0.546822 H 0.894941 -0.391048 -1.334511 H 1.702545 1.188895 -1.239704 C 2.802545 -1.830066 0.110562 H 3.376878 -0.558225 -1.527169 H 3.552415 0.191865 0.047792 H 3.773219 -2.322671 0.141655 H 2.440115 -1.756410 1.135790 H 2.117274 -2.475539 -0.441712 H -0.378935 2.155609 -1.678602 H -0.102173 3.048373 -0.166344 H -1.744511 2.890507 -0.830536 Rotational constants (GHz): 1.3278300 0.7129400 0.5683400 Vibrational harmonic frequencies (cm-1): i384.8763 30.7082 35.3622 61.5672 94.3835 105.3442 155.4358 198.0119 207.5618 235.8627 250.9029 274.6942 346.4549 372.7935 419.6568 491.8182 514.2909 601.4662 736.0958 755.2697 798.2581 845.1920 891.8146 894.3261 899.5009 944.6439 978.7364 999.6627 1070.9594 1080.8214 1124.0599 1142.9967 1150.8411 1190.7981 1257.0156 1285.4861 1344.5479 1350.0338 1369.4295 1384.4898 1402.9688 1417.6204 1421.3139 1475.4614 1482.6984 1489.5117 1494.0265 1505.3668 1511.5511 1578.7780 1789.5053 2948.7574 3058.7244 3059.4569 3060.0361 3068.4791 3103.3940 3121.1359 3129.8887 3133.5456 3138.9501 3169.9706 3216.8561 Zero-point correction (Hartree): 0.186056 2-ONO2-3-hexoxyl_ts1.RRmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26073217 Electronic state : 2-A Cartesian coordinates (Angs): C 0.668195 1.096323 0.149195 C -0.736828 0.045234 -0.863407 O 1.931502 0.805287 -0.369814 C 0.478385 0.982478 1.627898 H 0.426241 2.058305 -0.281388 C -1.429116 -0.887692 0.119232 O -1.344568 1.025117 -1.351003 H 0.054450 -0.430681 -1.466639 N 2.455516 -0.470781 -0.123406 O 3.603517 -0.553463 -0.408208 O 1.709142 -1.301043 0.306372 C -2.695944 -0.297912 0.733295 H -1.682004 -1.783333 -0.459132 H -0.721700 -1.224507 0.873876 C -3.900962 -0.395303 -0.195980 H -2.911507 -0.814641 1.669555 H -2.524129 0.751524 0.979836 H -4.785929 0.048904 0.258348 H -3.703215 0.122138 -1.133053 H -4.128178 -1.438578 -0.420683 H 0.649621 -0.018989 2.009179 H -0.534995 1.289650 1.875703 H 1.173617 1.669722 2.118060 Rotational constants (GHz): 2.2784100 0.5544500 0.5441900 Vibrational harmonic frequencies (cm-1): i461.2438 35.8872 55.7712 78.6319 102.7011 125.7819 185.4755 209.5440 211.7792 243.1989 269.9654 296.9005 321.6992 398.7718 414.4211 464.0804 607.1176 643.4238 741.0222 781.5592 809.8336 841.5551 844.1185 894.3684 899.3226 938.1411 959.6858 1001.5539 1053.7791 1078.5729 1115.1730 1140.0607 1161.1387 1173.7480 1240.4168 1297.4599 1350.5153 1365.3865 1368.4375 1377.5134 1404.6168 1412.6492 1426.8207 1471.6872 1480.3960 1483.6729 1495.8191 1504.3842 1512.8304 1537.4281 1778.9525 2960.3901 3042.5952 3054.7920 3062.2223 3066.0668 3100.2820 3128.6401 3137.8617 3145.9349 3150.5715 3186.6836 3211.5296 Zero-point correction (Hartree): 0.186480 2-ONO2-3-hexoxyl_ts1.RRmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26133114 Electronic state : 2-A Cartesian coordinates (Angs): C 0.721889 0.863869 0.755258 C -0.586543 0.940215 -0.791850 O 2.017861 0.698005 0.260753 C 0.251479 -0.069293 1.824922 H 0.673062 1.917131 0.994806 C -1.507829 -0.264640 -0.734639 O -1.031845 2.089028 -0.572591 H 0.263123 0.832229 -1.488697 N 2.354403 -0.551131 -0.273333 O 3.517203 -0.660440 -0.479043 O 1.463415 -1.324172 -0.472031 C -2.776062 -0.039142 0.073596 H -1.774757 -0.470091 -1.777827 H -0.967052 -1.148517 -0.398562 C -3.659031 -1.279843 0.092289 H -2.519175 0.249981 1.093973 H -3.316736 0.808872 -0.345465 H -4.572890 -1.109294 0.659659 H -3.943313 -1.569588 -0.920285 H -3.137536 -2.126149 0.542390 H 0.046694 -1.074140 1.469051 H -0.649354 0.345563 2.269438 H 1.020624 -0.124447 2.600688 Rotational constants (GHz): 1.8596600 0.5936800 0.5464900 Vibrational harmonic frequencies (cm-1): i463.4463 24.9502 50.0670 54.6567 66.3331 114.3577 181.9845 191.1126 218.8738 240.3795 264.7869 280.1868 335.1422 356.1642 415.1720 462.2018 610.0626 673.5891 728.4629 745.8694 809.5839 837.6910 853.0125 897.0751 901.0932 935.2949 962.8969 997.2981 1059.6865 1068.6139 1124.2876 1145.6300 1160.4987 1175.5933 1249.0429 1306.2982 1319.8956 1349.0157 1369.7922 1393.6019 1404.1177 1414.7343 1428.2714 1469.7650 1477.1690 1496.0337 1497.4241 1504.8393 1512.2158 1536.1346 1779.1485 2945.2946 3038.5017 3053.8860 3056.3305 3079.1400 3104.8059 3122.1726 3133.1701 3135.5061 3147.3820 3185.8107 3212.4834 Zero-point correction (Hartree): 0.186046 2-ONO2-3-hexoxyl_ts1.RRmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26246462 Electronic state : 2-A Cartesian coordinates (Angs): C 0.888082 1.223323 -0.442891 C -1.043624 0.600162 -0.699146 O 1.762814 0.219727 -0.844473 C 0.975247 1.882918 0.895086 H 0.852856 1.888695 -1.296341 C -1.139005 -0.692174 0.080413 O -1.611275 1.640271 -0.319666 H -0.867632 0.451725 -1.781729 N 2.194832 -0.748892 0.077959 O 2.962257 -1.510250 -0.412105 O 1.761927 -0.702008 1.187964 C -2.500298 -1.352155 -0.188161 H -0.348854 -1.372550 -0.239703 H -1.022636 -0.490808 1.146208 C -3.672251 -0.593721 0.419576 H -2.639364 -1.454480 -1.267835 H -2.467527 -2.365936 0.213642 H -4.611307 -1.106530 0.214610 H -3.558435 -0.514928 1.501367 H -3.738762 0.418109 0.022825 H 0.520196 1.297929 1.687319 H 0.444384 2.827987 0.813999 H 2.018577 2.070993 1.156905 Rotational constants (GHz): 1.7125300 0.6501800 0.5465800 Vibrational harmonic frequencies (cm-1): i384.7630 36.1731 52.5358 57.9113 112.0846 119.6610 134.9140 202.1385 209.7802 227.1634 282.2491 294.7906 342.6823 366.9816 428.9388 483.4491 503.6828 602.8929 745.8281 776.9765 799.4594 845.8369 886.2293 893.4166 908.8863 930.6643 962.4059 991.5589 1072.5562 1075.4104 1109.0571 1151.2055 1160.3824 1190.1620 1247.8435 1285.3038 1348.9623 1363.6999 1370.9010 1382.0378 1407.9300 1420.3673 1428.9500 1464.6147 1468.5229 1492.0743 1492.1697 1500.4978 1508.2637 1570.8261 1784.4604 2924.9590 3052.3882 3065.6461 3068.5554 3070.5111 3094.4539 3128.3214 3132.8256 3146.5450 3153.5454 3180.2116 3194.0919 Zero-point correction (Hartree): 0.186143 2-ONO2-3-hexoxyl_ts1.RRmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26167133 Electronic state : 2-A Cartesian coordinates (Angs): C 0.973302 1.239869 -0.197648 C -0.919311 0.558850 -0.615608 O 1.926802 0.348072 -0.686516 C 1.056167 1.665145 1.232083 H 0.956928 2.033184 -0.932098 C -1.601114 0.294498 0.710614 O -1.297276 1.511705 -1.326888 H -0.473208 -0.322810 -1.108468 N 2.064093 -0.885536 -0.036058 O 3.027226 -1.480138 -0.389247 O 1.217402 -1.191943 0.750757 C -2.991937 -0.304446 0.464228 H -1.008723 -0.389346 1.317330 H -1.704759 1.242380 1.239367 C -2.947731 -1.658600 -0.235375 H -3.494916 -0.405950 1.426839 H -3.574310 0.403514 -0.127352 H -3.943163 -2.094972 -0.302978 H -2.559323 -1.571455 -1.250155 H -2.309816 -2.357750 0.308081 H 0.842592 0.865097 1.933706 H 0.348029 2.476047 1.387413 H 2.062541 2.047352 1.426110 Rotational constants (GHz): 1.5643100 0.6715500 0.5718700 Vibrational harmonic frequencies (cm-1): i433.0778 34.6061 53.5225 58.0921 99.0964 122.8065 165.9669 182.3856 221.0546 225.6690 272.5513 276.2666 338.3001 388.7031 457.8572 465.4125 526.4861 612.5043 741.6179 758.9428 808.4348 848.2809 892.6759 895.1275 902.4055 931.8980 964.1361 996.3361 1070.5288 1079.4274 1120.9862 1145.4941 1163.8155 1168.8848 1257.4824 1284.3626 1343.5222 1366.6376 1369.2411 1376.3175 1403.8218 1416.5908 1428.1180 1475.3495 1479.4900 1493.8439 1495.1763 1504.5098 1511.3963 1546.8907 1780.7825 2954.9746 3052.6139 3059.5885 3068.8715 3082.6220 3104.0684 3128.6809 3137.9343 3141.4194 3143.7300 3185.8424 3211.4406 Zero-point correction (Hartree): 0.186344 2-ONO2-3-hexoxyl_ts1.RRmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26818990 Electronic state : 2-A Cartesian coordinates (Angs): C 0.056077 -1.289349 -0.303615 C -1.313950 -0.347490 0.893008 O 1.024387 -0.406923 -0.753791 C -0.724514 -1.829021 -1.449470 H 0.402388 -1.965411 0.465519 C -2.071937 0.618672 0.001065 O -1.880463 -1.367247 1.326856 H -0.483023 0.083390 1.477721 N 2.038131 -0.068276 0.162392 O 2.808732 0.710627 -0.293267 O 2.000489 -0.579609 1.239631 C -1.266786 1.684596 -0.738527 H -2.685571 0.030588 -0.682744 H -2.772604 1.115537 0.681401 C -0.413878 2.556310 0.178588 H -0.634176 1.228473 -1.500303 H -1.972957 2.321071 -1.273723 H 0.062301 3.360162 -0.380361 H -1.024106 3.005711 0.963682 H 0.379945 1.991556 0.667920 H -1.071127 -1.029252 -2.102113 H -1.579929 -2.373984 -1.056474 H -0.103305 -2.507002 -2.038983 Rotational constants (GHz): 1.2679600 0.8864300 0.7018100 Vibrational harmonic frequencies (cm-1): i402.7078 45.5803 66.9984 84.8524 98.5137 147.5490 178.0114 205.2617 232.9908 236.3913 250.4768 308.1826 349.4216 361.8019 399.5017 459.9833 527.4212 598.8250 732.9620 741.7797 800.2079 827.6258 866.4626 895.5617 903.7827 942.3181 982.6879 984.6300 1062.4453 1100.6236 1124.5548 1139.2462 1152.7701 1191.2054 1252.6118 1289.4135 1344.5038 1348.3107 1379.0451 1388.1315 1402.6024 1419.1846 1421.0393 1464.0281 1481.0594 1488.6984 1496.6150 1503.3434 1511.2507 1561.4546 1785.8581 2964.5197 3039.7352 3058.4428 3063.3843 3074.5580 3103.4506 3109.9892 3130.0459 3131.9619 3139.8730 3168.0818 3213.0475 Zero-point correction (Hartree): 0.186206 2-ONO2-3-hexoxyl_ts1.RRmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26871920 Electronic state : 2-A Cartesian coordinates (Angs): C 1.186844 0.961798 0.207336 C -0.567933 1.285226 -0.802268 O 1.157362 -0.323109 0.721428 C 1.219598 1.958478 1.310781 H 1.851530 1.086441 -0.636414 C -1.625374 0.652066 0.093143 O -0.484697 2.516728 -0.944103 H -0.203606 0.629878 -1.615842 N 1.473744 -1.363452 -0.174075 O 1.378882 -2.432276 0.332428 O 1.783427 -1.059575 -1.285171 C -1.977477 -0.771694 -0.318279 H -1.310118 0.672193 1.138713 H -2.504739 1.295942 0.026166 C -3.078741 -1.363222 0.551136 H -2.288081 -0.775397 -1.365612 H -1.092331 -1.409362 -0.258263 H -3.327842 -2.377352 0.242848 H -2.769828 -1.395650 1.596525 H -3.984904 -0.759429 0.490526 H 0.399977 1.800998 2.009963 H 1.132949 2.952846 0.882082 H 2.159499 1.872991 1.860078 Rotational constants (GHz): 1.0635300 0.9381000 0.6243400 Vibrational harmonic frequencies (cm-1): i413.8415 35.6322 57.0366 72.4172 82.8678 98.3610 175.6150 199.2656 204.1751 216.0843 247.1584 264.1058 320.2905 375.0370 421.6328 445.9078 530.3969 600.6547 713.7978 736.9327 799.6311 835.8606 880.9249 894.8428 926.1607 937.0331 983.8363 1030.8204 1067.6982 1077.5812 1131.1292 1141.0306 1152.2968 1189.1751 1254.9144 1285.6043 1327.3708 1342.6129 1377.7087 1394.4319 1404.5591 1415.0796 1421.5185 1464.6219 1477.1142 1485.4626 1490.2399 1503.9314 1508.7374 1563.6417 1786.7771 2934.2229 3057.6203 3061.4744 3063.5782 3069.2824 3087.3150 3108.9395 3129.8881 3134.7089 3139.3279 3179.4832 3209.0448 Zero-point correction (Hartree): 0.185727 2-ONO2-3-hexoxyl_ts1.RRmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26769920 Electronic state : 2-A Cartesian coordinates (Angs): C -0.565148 1.024190 0.185339 C 0.655460 -0.367342 1.020672 O -1.391960 0.367704 -0.710633 C 0.305199 1.990355 -0.534517 H -1.056120 1.334255 1.097580 C 1.215546 -1.196756 -0.132889 O 1.378302 0.366550 1.718503 H -0.254490 -0.792470 1.482166 N -2.501636 -0.309044 -0.164233 O -3.108344 -0.908127 -0.988387 O -2.693286 -0.196783 1.008083 C 2.736091 -1.139573 -0.254913 H 0.898349 -2.225924 0.055956 H 0.742553 -0.915304 -1.077928 C 3.268034 0.160140 -0.844361 H 3.171391 -1.292636 0.733241 H 3.057145 -1.975596 -0.878142 H 4.353012 0.126619 -0.937918 H 2.857086 0.333612 -1.841222 H 3.011332 1.006004 -0.209481 H 0.829221 1.507499 -1.357576 H 1.032423 2.391730 0.166658 H -0.299236 2.804696 -0.940235 Rotational constants (GHz): 1.8627400 0.5947200 0.5809700 Vibrational harmonic frequencies (cm-1): i407.6183 41.0898 61.5977 77.4490 108.3445 145.4013 183.5773 205.9508 229.0468 244.6096 259.0890 306.3094 344.2624 360.5633 379.2764 455.2634 598.5770 633.7447 736.5198 771.4600 800.5563 814.0033 838.5151 895.7094 910.7947 937.7301 978.5453 1007.5318 1069.9738 1079.4383 1124.3193 1135.9148 1156.8036 1190.3551 1249.5335 1303.7819 1349.6720 1364.9060 1374.8562 1386.1137 1402.4964 1408.6503 1423.6564 1467.9502 1474.5721 1481.2440 1486.9865 1503.5696 1516.8127 1571.1749 1789.1099 2935.4546 3052.6074 3056.4855 3060.3062 3067.9646 3085.7113 3107.1225 3125.6100 3135.2263 3152.8838 3174.6166 3211.1585 Zero-point correction (Hartree): 0.186360 2-ONO2-3-hexoxyl_ts1.RRmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26945079 Electronic state : 2-A Cartesian coordinates (Angs): C -0.698319 1.015340 0.162882 C 0.716579 -0.291171 0.805136 O -1.561271 0.325408 -0.670741 C 0.016011 2.072572 -0.601540 H -1.110567 1.249237 1.134590 C 1.323281 -0.848549 -0.476290 O 1.353011 0.465385 1.560940 H -0.089324 -0.912422 1.236554 N -2.553897 -0.455169 -0.040891 O -3.198755 -1.070414 -0.823114 O -2.626411 -0.399114 1.148307 C 2.655801 -0.209013 -0.854010 H 1.463574 -1.921360 -0.304964 H 0.592838 -0.777575 -1.285239 C 3.812829 -0.727151 -0.007154 H 2.855447 -0.404010 -1.908713 H 2.583060 0.873008 -0.736978 H 4.750317 -0.248135 -0.287117 H 3.632266 -0.530200 1.048183 H 3.934574 -1.803338 -0.140289 H 0.461855 1.665737 -1.508345 H 0.796245 2.491171 0.029346 H -0.682693 2.861788 -0.888081 Rotational constants (GHz): 2.0001700 0.5553300 0.5413100 Vibrational harmonic frequencies (cm-1): i407.7757 48.6663 61.8807 74.2266 99.6229 112.5935 200.8893 207.0671 211.3640 251.5583 253.0324 292.8436 349.4165 366.4093 393.1912 452.7276 600.1584 645.6815 737.1766 778.2652 800.0727 829.9470 840.8979 893.4052 900.5993 938.8730 976.2689 1001.3668 1056.7217 1080.0329 1120.8873 1139.3757 1156.5079 1190.5466 1244.9975 1299.6113 1347.7657 1365.8094 1371.8471 1382.3090 1403.9485 1411.8895 1423.4471 1469.7812 1481.3377 1484.7573 1487.1864 1503.5055 1513.4944 1570.1691 1789.6355 2941.6818 3041.7012 3058.5019 3061.9500 3069.9237 3092.1446 3107.7053 3128.0878 3130.8477 3149.5919 3171.3566 3214.0229 Zero-point correction (Hartree): 0.186311 2-ONO2-3-hexoxyl_ts1.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26978885 Electronic state : 2-A Cartesian coordinates (Angs): C 0.701553 0.840396 0.621915 C -0.553449 0.695112 -0.969099 O 1.379113 -0.361685 0.730668 C -0.148477 1.059039 1.822492 H 1.299685 1.655673 0.239198 C -1.420509 -0.516437 -0.666149 O -1.020392 1.847890 -0.970776 H 0.328147 0.480898 -1.600816 N 2.480778 -0.542811 -0.132024 O 2.954425 -1.624995 -0.027535 O 2.793808 0.375318 -0.826073 C -2.789709 -0.166784 -0.102606 H -1.540846 -1.050482 -1.615135 H -0.885537 -1.210246 -0.011035 C -3.608101 -1.413668 0.204838 H -2.676601 0.440396 0.796290 H -3.312589 0.466464 -0.819284 H -4.593532 -1.156939 0.590942 H -3.747752 -2.019156 -0.691839 H -3.108759 -2.037401 0.948172 H -0.745401 0.175143 2.043623 H -0.805768 1.904727 1.635265 H 0.480017 1.272434 2.690174 Rotational constants (GHz): 1.6862300 0.5822900 0.5426700 Vibrational harmonic frequencies (cm-1): i409.2675 41.2820 54.0423 67.7022 89.8349 118.8029 197.5335 204.3535 215.1642 246.2262 255.0081 271.4144 333.2058 366.6207 383.7271 450.7810 600.5090 677.5632 725.2652 738.0337 799.5368 835.3203 844.2910 894.8506 904.4290 942.9761 980.7407 999.1605 1064.7489 1069.4332 1132.2840 1141.3694 1158.5624 1191.1289 1250.3973 1309.0934 1322.4836 1347.9073 1368.3140 1397.4463 1403.2605 1414.9261 1422.6997 1470.3380 1480.1494 1484.8474 1497.2796 1504.5466 1513.5318 1571.2872 1789.0635 2938.6275 3039.1995 3056.1593 3056.8999 3073.3263 3085.2270 3107.0931 3126.8514 3130.5046 3135.8181 3169.4155 3213.3475 Zero-point correction (Hartree): 0.186071 2-ONO2-3-hexoxyl_ts1.RRmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43158249 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32401427 T1 diagnostic: 0.026982 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26348228 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29567647 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28488980 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31163863 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09206430 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06751625 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27059912 Electronic state : 2-A Cartesian coordinates (Angs): C -0.903631 1.129126 0.071385 C 0.875648 0.229129 0.582570 O -1.654442 0.212020 -0.639467 C -0.533613 2.282970 -0.789697 H -1.246292 1.300420 1.082093 C 1.441346 -0.178341 -0.760743 O 1.382155 1.140456 1.256509 H 0.319527 -0.574157 1.104155 N -2.351298 -0.751870 0.120111 O -2.907080 -1.542688 -0.567313 O -2.304656 -0.655875 1.307899 C 2.523368 -1.248259 -0.560356 H 0.648256 -0.576165 -1.396688 H 1.873998 0.702456 -1.238419 C 3.755240 -0.724367 0.165889 H 2.094700 -2.090486 -0.010864 H 2.806592 -1.634799 -1.540487 H 4.502170 -1.509051 0.279227 H 4.208050 0.097479 -0.389924 H 3.502227 -0.346827 1.155950 H -0.152128 1.944379 -1.751454 H 0.231548 2.863872 -0.279883 H -1.407516 2.913125 -0.969797 Rotational constants (GHz): 1.6227300 0.6049300 0.5347100 Vibrational harmonic frequencies (cm-1): i384.8921 35.7007 44.1595 58.8497 91.0751 107.0109 155.8150 198.9327 213.7678 225.6966 246.0282 283.9335 341.6642 363.2846 418.7084 487.4372 510.1453 601.6755 736.0326 773.3177 798.3878 830.3352 883.6844 893.7947 913.3168 941.2717 972.6538 990.3125 1074.0089 1077.2324 1114.9229 1145.5970 1162.3204 1190.7624 1247.6884 1283.7476 1343.7037 1349.9929 1369.1740 1380.5235 1402.6520 1420.5202 1422.3297 1474.7649 1480.9921 1487.0242 1491.1663 1502.1719 1506.7858 1576.9652 1789.4931 2925.1276 3053.0712 3058.3126 3062.2552 3064.6687 3093.4774 3119.1478 3130.9533 3132.5149 3142.5977 3169.0615 3218.6107 Zero-point correction (Hartree): 0.185856 2-ONO2-3-hexoxyl_ts1.RRmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26899842 Electronic state : 2-A Cartesian coordinates (Angs): C 0.201163 -1.488384 0.018535 C -1.364803 -0.323633 0.641265 O 1.099675 -0.669564 -0.644054 C -0.390800 -2.475548 -0.922681 H 0.530894 -1.811205 0.996442 C -1.726741 0.498674 -0.587961 O -2.122035 -1.208652 1.075739 H -0.680771 0.173615 1.351915 N 1.957300 0.104268 0.161125 O 2.663814 0.805336 -0.483531 O 1.875752 -0.033555 1.343946 C -1.724503 1.997518 -0.273651 H -1.027805 0.320861 -1.408149 H -2.710770 0.158340 -0.908913 C -0.316827 2.561139 -0.106139 H -2.228523 2.523298 -1.085373 H -2.313174 2.182189 0.627716 H -0.338896 3.636921 0.061812 H 0.200477 2.116380 0.746022 H 0.282936 2.373508 -0.998578 H -0.826645 -1.977716 -1.787954 H -1.168874 -3.026019 -0.400913 H 0.377469 -3.167157 -1.274913 Rotational constants (GHz): 1.1897200 0.9598400 0.6587000 Vibrational harmonic frequencies (cm-1): i412.2886 55.0944 63.7182 85.7672 100.4946 136.3937 185.1454 202.2704 217.0386 228.9626 258.5459 290.7489 353.4467 371.7136 411.8071 449.6539 536.1060 603.2499 737.5582 751.3442 799.1549 838.7510 883.9277 895.6592 903.0417 942.7179 981.7455 1002.0436 1074.0215 1079.4170 1127.1467 1132.8881 1151.5119 1187.9696 1256.8786 1283.4505 1342.2666 1351.4070 1369.2905 1392.5870 1404.0797 1417.4227 1423.6966 1475.2055 1477.5326 1485.6210 1494.5076 1506.6297 1517.9333 1565.9454 1786.5471 2958.0736 3056.8780 3060.4604 3062.1777 3069.7784 3098.6435 3124.8738 3126.1990 3130.2144 3135.3867 3174.7509 3213.8302 Zero-point correction (Hartree): 0.186357 2-ONO2-3-hexoxyl_ts1.RRmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43177353 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32443188 T1 diagnostic: 0.026931 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26366948 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29616155 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28497602 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31204389 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09359871 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06916061 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27066789 Electronic state : 2-A Cartesian coordinates (Angs): C -1.020144 1.089007 -0.232558 C 0.701278 0.657606 0.808561 O -1.500966 -0.093735 -0.761644 C -0.613725 2.021193 -1.316885 H -1.580300 1.461399 0.613516 C 1.576752 0.012593 -0.242824 O 0.962574 1.781935 1.263854 H 0.135025 -0.055225 1.438469 N -2.231050 -0.923154 0.116197 O -2.539832 -1.948205 -0.394515 O -2.445364 -0.509792 1.214122 C 2.755972 -0.684840 0.440691 H 1.007350 -0.716163 -0.825223 H 1.949140 0.788286 -0.914010 C 3.672453 -1.368926 -0.564488 H 3.311303 0.056777 1.016959 H 2.376055 -1.418606 1.155737 H 4.509509 -1.857822 -0.067924 H 3.130645 -2.125188 -1.133818 H 4.077864 -0.645736 -1.272958 H -0.018210 1.507523 -2.069442 H -0.029775 2.827888 -0.879561 H -1.498070 2.437518 -1.804635 Rotational constants (GHz): 1.3745500 0.6218400 0.5310800 Vibrational harmonic frequencies (cm-1): i387.9150 33.7669 54.7111 68.5269 92.5280 101.2300 126.9215 198.6972 214.2498 231.6059 249.6609 257.2947 327.4419 366.7685 410.7526 467.0439 525.6024 601.3979 736.8164 755.6758 798.5803 845.3896 886.1812 894.1015 911.7713 945.2660 983.2690 1002.6653 1068.0164 1081.3223 1123.4653 1148.1826 1163.2394 1190.6953 1260.6056 1295.2491 1329.3630 1350.2118 1371.7004 1382.8652 1402.8110 1413.9010 1423.9280 1475.0126 1481.5629 1487.5494 1497.1629 1503.3844 1511.0036 1578.7029 1790.1550 2926.4962 3052.2813 3057.7377 3058.3249 3061.3979 3093.2828 3116.5811 3129.4550 3132.0340 3136.5014 3169.2134 3218.8551 Zero-point correction (Hartree): 0.185831 2-ONO2-3-hexoxyl_ts1.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27013605 Electronic state : 2-A Cartesian coordinates (Angs): C 0.413474 1.016726 -0.486474 C -0.753161 0.486352 1.075266 O 1.675802 0.704614 -0.050672 C 0.296684 2.489989 -0.685140 H 0.011408 0.342265 -1.232289 C -2.190169 0.601629 0.585683 O -0.259787 -0.615979 1.375717 H -0.370069 1.386935 1.591726 N 2.021289 -0.673897 -0.106915 O 2.952948 -0.923945 0.576970 O 1.390967 -1.358818 -0.848443 C -2.792287 -0.714208 0.109661 H -2.760722 0.984832 1.437513 H -2.269724 1.366714 -0.190793 C -2.159033 -1.249083 -1.169205 H -2.682294 -1.453981 0.902507 H -3.861834 -0.564051 -0.044480 H -2.686759 -2.133670 -1.523264 H -2.197257 -0.503661 -1.967784 H -1.120588 -1.530844 -1.000955 H 0.681438 3.027232 0.179980 H -0.740835 2.769037 -0.849927 H 0.875720 2.791065 -1.561152 Rotational constants (GHz): 1.5365900 0.7807100 0.6642100 Vibrational harmonic frequencies (cm-1): i402.1455 56.3893 76.1758 90.6417 121.8304 141.4359 172.9789 201.9655 222.7140 254.0994 284.4807 304.1692 329.1994 355.9126 381.4312 438.8796 601.0216 653.4314 729.2837 781.5967 792.6376 804.9465 868.2540 882.7916 899.7175 938.4598 970.7793 1000.2329 1055.1788 1074.2496 1128.4970 1134.9236 1149.5407 1203.1412 1248.0476 1298.5680 1342.9565 1356.9519 1373.3022 1386.2585 1406.6440 1411.2473 1430.7095 1463.0285 1478.9363 1486.2069 1490.5982 1503.1721 1523.5330 1567.2772 1805.9109 2918.2489 3047.4606 3049.9213 3060.6443 3072.5316 3084.4570 3112.5399 3126.5151 3131.6301 3151.5961 3171.7395 3201.5822 Zero-point correction (Hartree): 0.186361 2-ONO2-3-hexoxyl_ts1.RRpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26960561 Electronic state : 2-A Cartesian coordinates (Angs): C 0.777233 1.086674 -0.360199 C -0.709145 0.652295 0.927114 O 1.870066 0.390598 0.082233 C 1.034906 2.552510 -0.269418 H 0.316776 0.678987 -1.252578 C -1.941120 0.964625 0.089275 O -0.414754 -0.517409 1.237178 H -0.383146 1.468853 1.598060 N 1.851383 -1.006212 -0.187530 O 2.631024 -1.594782 0.478807 O 1.122398 -1.380158 -1.051009 C -2.396120 -0.207952 -0.776304 H -2.733462 1.241739 0.793052 H -1.754385 1.857785 -0.511116 C -3.205495 -1.238763 0.003142 H -2.992515 0.173088 -1.606345 H -1.518540 -0.694416 -1.209322 H -3.504798 -2.066567 -0.638577 H -2.620258 -1.639597 0.828029 H -4.111556 -0.786626 0.410090 H 1.454736 2.807246 0.701905 H 0.110749 3.106428 -0.417446 H 1.745301 2.854236 -1.042377 Rotational constants (GHz): 1.4929400 0.7861200 0.6132000 Vibrational harmonic frequencies (cm-1): i393.0245 49.9784 69.2070 74.2538 123.7299 128.0833 186.8566 207.5910 209.8157 215.3753 276.6268 298.7965 326.2326 373.3546 390.0720 435.7727 600.6900 640.1199 730.7794 782.8431 792.1845 847.4979 851.7861 882.3476 905.9590 939.9899 968.4784 992.1028 1051.8763 1083.2200 1118.5548 1145.0416 1149.6915 1209.3942 1236.7329 1300.8028 1345.6503 1360.0897 1367.1031 1383.6854 1405.8409 1413.4074 1428.9715 1468.4501 1479.1826 1485.8677 1490.1916 1502.0612 1514.8882 1565.0346 1805.9658 2926.9443 3041.7920 3058.5937 3059.9856 3063.0757 3088.0388 3098.3658 3128.1486 3132.1595 3156.8825 3165.8032 3185.7041 Zero-point correction (Hartree): 0.186167 2-ONO2-3-hexoxyl_ts1.RRpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26440021 Electronic state : 2-A Cartesian coordinates (Angs): C -0.279101 0.741655 0.678571 C 0.697164 0.192571 -0.998042 O -1.229507 -0.220062 0.970388 C -0.702995 2.168306 0.529960 H 0.532534 0.551484 1.369931 C 2.126415 0.664219 -0.760485 O 0.419347 -1.021004 -1.041996 H 0.071266 0.892025 -1.578534 N -2.220415 -0.470843 -0.002370 O -2.916328 -1.380037 0.298251 O -2.251622 0.242667 -0.957648 C 3.048878 -0.413556 -0.203485 H 2.493801 0.994429 -1.736892 H 2.131993 1.555887 -0.126539 C 2.706425 -0.857716 1.214081 H 3.007806 -1.277319 -0.867050 H 4.072174 -0.036479 -0.230579 H 3.434617 -1.581379 1.577682 H 2.714604 -0.012104 1.906439 H 1.726131 -1.332774 1.248116 H 0.180916 2.786673 0.384208 H -1.192363 2.490471 1.453183 H -1.386406 2.319605 -0.298932 Rotational constants (GHz): 1.8456300 0.6708700 0.6303900 Vibrational harmonic frequencies (cm-1): i437.6023 48.6234 64.9722 98.3985 130.8734 143.7065 162.0731 204.7496 241.6967 254.7778 271.6612 322.0526 327.5413 376.8592 404.0584 437.6169 607.1427 652.4599 734.7619 783.0709 797.4823 808.0293 863.5390 874.8129 893.3239 917.0687 948.6963 999.3847 1053.3563 1072.3208 1120.6685 1134.3538 1164.1220 1175.8064 1245.6024 1300.0814 1355.0709 1368.8002 1374.4074 1386.9313 1406.7001 1409.2283 1433.8088 1467.9234 1476.8978 1486.1123 1495.4005 1505.0618 1523.5133 1561.0196 1793.5019 2954.8229 3045.4023 3048.8923 3054.8179 3071.1496 3079.9544 3109.1077 3126.0514 3135.8540 3140.1549 3182.3397 3203.2037 Zero-point correction (Hartree): 0.186427 2-ONO2-3-hexoxyl_ts1.RRpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26384521 Electronic state : 2-A Cartesian coordinates (Angs): C 0.528052 0.918297 -0.584587 C -0.712352 0.096300 0.786027 O 1.436391 -0.038852 -0.999374 C 1.040192 2.215247 -0.043198 H -0.201223 0.978749 -1.384799 C -2.024493 0.801977 0.472923 O -0.541395 -1.107238 0.517088 H -0.134940 0.537426 1.616396 N 2.263430 -0.617911 -0.014279 O 2.932974 -1.489618 -0.454045 O 2.207903 -0.168805 1.089430 C -2.837623 0.126325 -0.627527 H -2.595778 0.810738 1.407561 H -1.824085 1.850485 0.242630 C -3.615806 -1.085816 -0.127139 H -3.528544 0.852389 -1.057823 H -2.165431 -0.187150 -1.430253 H -4.174115 -1.553993 -0.936909 H -2.940056 -1.826283 0.295605 H -4.329528 -0.790325 0.643515 H 1.604459 2.091110 0.875251 H 0.202465 2.885477 0.137410 H 1.687961 2.678881 -0.792405 Rotational constants (GHz): 1.9574400 0.6310300 0.5550500 Vibrational harmonic frequencies (cm-1): i438.4950 48.5057 67.9342 75.2709 105.6786 125.2815 158.5451 199.0479 208.5915 227.7063 263.2928 300.8277 327.8743 390.9624 401.1744 437.5896 606.4130 637.0568 736.8108 783.4016 797.8971 848.9568 849.9666 872.0246 892.3899 915.5075 950.7376 991.3417 1048.5149 1079.0750 1113.6100 1139.8380 1160.8872 1174.1500 1237.6694 1298.4533 1360.0771 1363.3794 1368.5282 1381.3895 1405.3651 1411.4902 1429.6291 1470.6377 1476.4592 1483.6568 1494.9562 1502.2813 1513.7459 1564.2513 1793.0804 2960.8364 3041.8592 3054.3712 3056.1364 3063.5470 3089.2791 3097.1218 3128.9366 3138.6671 3155.3656 3174.6882 3189.9857 Zero-point correction (Hartree): 0.185996 2-ONO2-3-hexoxyl_ts1.RRpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26464320 Electronic state : 2-A Cartesian coordinates (Angs): C 0.400710 0.834281 -0.517395 C -0.560239 -0.246805 0.902027 O 1.436083 0.073824 -1.028826 C 0.700754 2.188920 0.040961 H -0.383837 0.778978 -1.263382 C -2.003163 0.191967 0.714530 O -0.191284 -1.392449 0.586929 H -0.010715 0.283439 1.698594 N 2.425207 -0.367931 -0.124673 O 3.206968 -1.090903 -0.641854 O 2.371590 0.036897 0.996064 C -2.740730 -0.574557 -0.372022 H -2.496715 0.029454 1.679072 H -2.049992 1.270576 0.539501 C -4.186213 -0.116471 -0.512512 H -2.219041 -0.459783 -1.325559 H -2.696526 -1.637918 -0.139858 H -4.706546 -0.677696 -1.287189 H -4.729871 -0.255495 0.422906 H -4.241217 0.942017 -0.771816 H 1.348771 2.149021 0.910283 H -0.232129 2.679993 0.310129 H 1.187802 2.789967 -0.731992 Rotational constants (GHz): 2.1830100 0.5618100 0.5229400 Vibrational harmonic frequencies (cm-1): i437.8169 47.1604 55.9802 75.2756 97.7705 125.6089 158.1490 200.5622 216.8929 230.8146 253.9216 270.6330 325.3573 362.6417 401.8999 436.3592 606.1627 667.7744 732.9588 739.2153 797.0527 840.3038 864.7588 869.9541 889.6180 918.5229 961.4352 987.4449 1056.1451 1070.9261 1125.2501 1142.7476 1160.9455 1174.8885 1248.5250 1305.6915 1325.4534 1359.9287 1368.7310 1395.2225 1407.3115 1416.5525 1429.9283 1470.6670 1476.7496 1494.0489 1495.2441 1505.8872 1512.4749 1565.3396 1793.3339 2962.4240 3039.1189 3053.5264 3056.8650 3063.3733 3075.5314 3109.3370 3130.0572 3136.1006 3137.9753 3176.3291 3189.9493 Zero-point correction (Hartree): 0.185823 2-ONO2-3-hexoxyl_ts1.RRpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26431891 Electronic state : 2-A Cartesian coordinates (Angs): C 0.769732 1.043428 -0.586540 C -0.799478 -0.048592 0.146559 O 1.798846 0.173823 -0.893753 C 1.030136 2.181554 0.347121 H 0.307257 1.282657 -1.537122 C -1.982316 0.733495 -0.387613 O -0.506371 -1.167055 -0.308440 H -0.521856 0.188468 1.189876 N 2.315517 -0.617830 0.153725 O 3.126339 -1.389152 -0.232388 O 1.908160 -0.412333 1.255844 C -3.263149 0.304442 0.339554 H -1.824928 1.803601 -0.239216 H -2.073769 0.536042 -1.457464 C -3.670562 -1.131439 0.036484 H -3.121212 0.433849 1.415838 H -4.065078 0.986037 0.051782 H -4.588834 -1.392223 0.561098 H -3.840272 -1.265062 -1.032414 H -2.894556 -1.835794 0.333129 H 1.275029 1.851480 1.351436 H 0.152455 2.823315 0.382910 H 1.865186 2.772844 -0.039430 Rotational constants (GHz): 2.0418700 0.5923500 0.5166600 Vibrational harmonic frequencies (cm-1): i419.2351 46.2419 51.6774 71.2671 100.2948 119.9691 156.6024 177.0388 210.3982 229.5929 264.9208 287.3166 320.4948 386.6856 429.6247 473.9332 507.3491 605.8255 736.2558 778.3636 796.7145 847.7409 861.2857 887.8591 912.1859 918.1404 955.4407 987.0127 1067.0523 1075.8068 1106.9496 1151.3952 1164.0105 1176.4838 1248.7920 1283.5190 1349.6115 1361.7132 1370.9918 1383.0754 1406.1226 1423.0827 1431.2320 1468.9402 1480.2452 1491.5632 1494.8356 1502.4036 1507.4856 1570.6950 1793.2577 2949.9995 3052.2830 3052.7158 3060.4683 3065.5269 3092.6951 3114.4898 3133.3213 3139.5158 3144.1754 3178.5061 3192.0414 Zero-point correction (Hartree): 0.185910 2-ONO2-3-hexoxyl_ts1.RRpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26352608 Electronic state : 2-A Cartesian coordinates (Angs): C 0.720170 1.071454 -0.538882 C -0.787878 -0.253542 -0.122824 O 1.869337 0.347689 -0.792758 C 0.734264 2.120665 0.525535 H 0.349447 1.365676 -1.513654 C -1.984430 0.453362 -0.730392 O -0.328937 -1.280832 -0.648703 H -0.634659 -0.100339 0.958930 N 2.346434 -0.497983 0.231311 O 3.278592 -1.137093 -0.120420 O 1.792682 -0.455971 1.286997 C -3.269046 -0.330438 -0.437999 H -2.072509 1.465590 -0.327092 H -1.834311 0.516482 -1.808944 C -3.589965 -0.430248 1.048999 H -4.095126 0.153606 -0.960603 H -3.163244 -1.328883 -0.864835 H -4.545346 -0.927843 1.208125 H -2.830433 -0.999807 1.584441 H -3.649021 0.560311 1.503677 H 0.893962 1.709793 1.517132 H -0.210765 2.659364 0.506085 H 1.534889 2.834055 0.310012 Rotational constants (GHz): 2.0501800 0.5761500 0.5359600 Vibrational harmonic frequencies (cm-1): i416.3220 38.9468 51.1296 59.3733 107.7955 112.6891 148.0485 178.1146 204.3496 226.1209 260.7438 275.7082 324.4018 387.2199 428.0074 461.6684 531.3861 605.4738 733.0382 755.1053 796.1520 854.9406 871.4116 886.6738 893.5907 919.0208 958.7236 996.0582 1066.3857 1069.6176 1118.8035 1141.5572 1156.6193 1176.2389 1257.5743 1286.3640 1347.7215 1360.7614 1370.1827 1384.3111 1404.8472 1417.4871 1430.3261 1469.5613 1477.0166 1492.8886 1493.1883 1504.6090 1511.7173 1573.1066 1793.4878 2967.3881 3052.0023 3056.2265 3058.8728 3069.5197 3103.6686 3114.8822 3129.2755 3138.5985 3138.8317 3177.1805 3190.5257 Zero-point correction (Hartree): 0.185824 2-ONO2-3-hexoxyl_ts1.RRpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26444312 Electronic state : 2-A Cartesian coordinates (Angs): C 0.683713 0.970838 -0.577263 C -0.651064 -0.373629 0.202114 O 1.838549 0.289381 -0.910541 C 0.766791 2.143821 0.345635 H 0.161056 1.119072 -1.515038 C -1.967390 0.183155 -0.299071 O -0.188585 -1.428331 -0.261890 H -0.381010 -0.084596 1.233676 N 2.512399 -0.393511 0.124468 O 3.432969 -1.016798 -0.282080 O 2.106017 -0.252231 1.236995 C -3.124225 -0.551821 0.381086 H -2.041675 1.252899 -0.086716 H -2.021448 0.036736 -1.379612 C -4.479788 -0.027107 -0.071773 H -3.034556 -1.615779 0.157255 H -3.028570 -0.449712 1.464850 H -5.293934 -0.562572 0.414604 H -4.586948 1.032630 0.163822 H -4.598662 -0.142181 -1.149675 H 1.088835 1.868798 1.344762 H -0.207663 2.624466 0.400182 H 1.477965 2.867094 -0.063627 Rotational constants (GHz): 2.3851000 0.5138900 0.4704900 Vibrational harmonic frequencies (cm-1): i420.5373 44.4368 54.9703 76.1777 92.0204 115.9481 143.3298 160.6739 205.9183 236.3741 249.9516 270.8044 332.9932 348.8090 423.2693 450.5460 535.6726 605.0753 733.2927 752.4957 796.1858 856.2284 873.3374 886.7509 899.7661 921.4325 965.9794 1000.0715 1067.7975 1069.9804 1119.7020 1150.5085 1163.9705 1176.8804 1260.4745 1294.8133 1329.8896 1360.9832 1372.3773 1385.2062 1404.3164 1413.2072 1430.8019 1469.7913 1478.6857 1493.0799 1496.2835 1503.8634 1510.2881 1572.6654 1793.9142 2953.6351 3050.8882 3053.1118 3058.3989 3061.8910 3094.4771 3112.9200 3130.0337 3136.9644 3139.2611 3176.8362 3190.2755 Zero-point correction (Hartree): 0.185695 2-ONO2-3-hexoxyl_ts1.RRptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26768281 Electronic state : 2-A Cartesian coordinates (Angs): C -0.506793 0.891654 0.309756 C 0.544094 -0.703866 -0.446264 O -1.687794 0.822017 -0.379290 C 0.237619 2.136877 -0.026322 H -0.563419 0.556002 1.337345 C 1.853801 -0.667481 0.332401 O -0.288812 -1.606390 -0.285570 H 0.563040 -0.166413 -1.415459 N -2.621475 -0.144213 0.102568 O -3.440578 -0.404393 -0.709961 O -2.493186 -0.503950 1.227751 C 3.012121 -0.132287 -0.501349 H 1.744491 -0.072928 1.244364 H 2.051615 -1.689632 0.658713 C 4.314098 -0.081339 0.286333 H 3.135539 -0.762977 -1.384527 H 2.766087 0.865644 -0.874345 H 5.135824 0.290535 -0.323827 H 4.216912 0.571845 1.154880 H 4.585561 -1.073316 0.648561 H 0.338937 2.252498 -1.104531 H 1.225801 2.111042 0.428069 H -0.296733 3.007569 0.362004 Rotational constants (GHz): 2.3359200 0.5271900 0.4761000 Vibrational harmonic frequencies (cm-1): i406.4383 36.7989 49.7004 73.4463 86.8073 114.9751 190.0726 192.6738 218.8721 222.0526 256.6807 276.7350 308.1781 348.9829 414.6371 451.4904 529.1467 600.2132 725.0392 730.1350 790.3026 846.8354 873.5716 880.3340 919.2819 950.8894 978.5539 1027.9207 1061.4181 1074.6873 1134.2799 1145.7222 1153.0300 1207.2444 1253.1373 1285.4063 1325.3077 1350.8471 1375.8342 1392.2764 1405.0384 1415.0174 1432.3863 1474.1211 1476.1122 1491.0982 1497.1766 1504.0107 1512.6520 1579.2950 1811.2093 2908.5181 3046.9478 3053.5484 3054.3696 3059.3821 3081.5996 3107.8499 3123.8348 3126.1844 3137.3205 3162.3733 3199.4889 Zero-point correction (Hartree): 0.185700 2-ONO2-3-hexoxyl_ts1.RRptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26810782 Electronic state : 2-A Cartesian coordinates (Angs): C 0.301746 0.976247 -0.452103 C -0.720642 0.260057 1.194366 O 1.602697 0.815571 -0.053822 C -0.043278 2.416142 -0.603745 H -0.032843 0.256775 -1.187007 C -2.189063 0.403480 0.820872 O -0.179069 -0.846277 1.328843 H -0.298254 1.119508 1.749328 N 2.120522 -0.506161 -0.183253 O 3.096409 -0.660583 0.466630 O 1.560234 -1.235593 -0.937231 C -2.626822 -0.169947 -0.529320 H -2.731614 -0.115439 1.617066 H -2.466304 1.457307 0.887503 C -2.249223 -1.630627 -0.751452 H -3.710921 -0.062253 -0.593393 H -2.225598 0.444333 -1.339852 H -2.677152 -1.995361 -1.684717 H -1.170270 -1.770553 -0.785311 H -2.622593 -2.251843 0.062910 H 0.213414 2.976257 0.294273 H -1.107781 2.520276 -0.801560 H 0.507785 2.847065 -1.443543 Rotational constants (GHz): 1.5917700 0.7682400 0.6599300 Vibrational harmonic frequencies (cm-1): i403.7768 59.0346 68.3043 78.8653 121.0846 154.3064 167.3635 194.5205 207.3335 255.4399 276.7126 289.4094 325.8747 347.4761 382.0557 434.4997 587.9839 608.9901 726.9681 789.8732 798.8206 818.8904 865.4965 878.8996 893.5582 945.2872 965.8278 981.1766 1057.9883 1083.0709 1110.9235 1137.5364 1154.9316 1207.5738 1254.1002 1296.6777 1355.0454 1362.7203 1373.5604 1393.1271 1404.6349 1427.3234 1433.8959 1468.7019 1481.4129 1489.2485 1498.1310 1500.7639 1515.7449 1586.9682 1807.9413 2918.6251 3048.0316 3052.9859 3054.3461 3067.9787 3087.7963 3099.0220 3124.2550 3134.0355 3151.2500 3165.0707 3212.7211 Zero-point correction (Hartree): 0.186222 2-ONO2-3-hexoxyl_ts1.RRptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27039971 Electronic state : 2-A Cartesian coordinates (Angs): C 0.600557 1.028667 -0.456903 C -0.540367 0.568517 1.141076 O 1.852835 0.558565 -0.166628 C 0.623986 2.514592 -0.574931 H 0.061457 0.444050 -1.192743 C -1.934775 0.554152 0.536601 O -0.002044 -0.482097 1.535657 H -0.249049 1.519225 1.625043 N 2.009879 -0.852256 -0.269455 O 2.985169 -1.228979 0.282947 O 1.201707 -1.439844 -0.916032 C -2.296809 -0.777576 -0.103378 H -2.630100 0.773835 1.354128 H -2.047369 1.376525 -0.176113 C -3.695092 -0.759742 -0.705879 H -1.559404 -1.031201 -0.868895 H -2.214461 -1.559462 0.650615 H -3.946362 -1.721162 -1.151291 H -4.444201 -0.538347 0.055714 H -3.780227 0.001284 -1.483341 H 1.163555 2.956432 0.260664 H -0.391539 2.904049 -0.592898 H 1.122212 2.807747 -1.501770 Rotational constants (GHz): 1.5712900 0.6920100 0.5916100 Vibrational harmonic frequencies (cm-1): i393.3135 41.0238 67.3006 80.4687 94.8010 129.5648 191.8223 205.8777 214.6921 222.8183 255.1679 284.5963 318.8128 362.6567 380.5122 436.3964 601.3318 669.5917 731.0690 734.6620 791.8495 839.3630 869.5083 881.6965 901.7487 951.5953 972.9696 988.9473 1061.2047 1073.8439 1130.0517 1145.2551 1151.7802 1210.8983 1246.9791 1304.7858 1327.5940 1349.4861 1362.5915 1395.4481 1407.8543 1415.5445 1431.9974 1468.6767 1479.5505 1491.2462 1495.2620 1504.8494 1512.7540 1564.7492 1806.9485 2930.1777 3038.2538 3055.8751 3059.3254 3066.2302 3073.4280 3107.7834 3129.2160 3131.7493 3136.7246 3165.0968 3189.6392 Zero-point correction (Hartree): 0.185998 2-ONO2-3-hexoxyl_ts1.RRpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26942182 Electronic state : 2-A Cartesian coordinates (Angs): C -0.854826 1.132237 0.244728 C 0.808033 0.204688 -0.481742 O -1.912257 0.503021 -0.352324 C -0.790075 2.557475 -0.184814 H -0.709244 0.876199 1.287063 C 1.809986 0.496492 0.616832 O 0.381535 -0.946627 -0.675501 H 0.845339 0.903668 -1.340521 N -2.218028 -0.789704 0.161885 O -2.919703 -1.399097 -0.569444 O -1.789015 -1.058064 1.238454 C 3.236154 0.227991 0.120457 H 1.729162 1.537451 0.937038 H 1.578152 -0.149605 1.466136 C 3.502645 -1.243152 -0.170156 H 3.418981 0.825514 -0.776851 H 3.935568 0.588607 0.876420 H 4.528375 -1.391683 -0.505381 H 3.346809 -1.845552 0.725308 H 2.831402 -1.624204 -0.938426 H -0.890647 2.636539 -1.265656 H 0.156383 2.997609 0.121126 H -1.600063 3.125130 0.279239 Rotational constants (GHz): 1.7391900 0.6405100 0.5262800 Vibrational harmonic frequencies (cm-1): i375.5013 28.1546 44.7665 65.7988 107.8084 122.1536 160.4028 193.2158 207.2437 223.2376 272.1432 286.9921 311.5112 375.5927 417.7348 474.6841 504.7945 601.4411 729.9629 775.8915 790.9726 851.4447 880.1978 892.1356 911.3475 947.4790 967.1783 989.7477 1074.2092 1076.1709 1109.9386 1148.6548 1159.6584 1211.9294 1249.4184 1284.5197 1345.0176 1349.3621 1367.7199 1379.0191 1405.2610 1422.1458 1430.4618 1470.9806 1478.0290 1490.3114 1490.9172 1501.5998 1506.6816 1570.2983 1808.4103 2915.3732 3050.6457 3056.1553 3058.7516 3066.7593 3090.6752 3111.0606 3131.0495 3134.5716 3145.0308 3165.5755 3190.4597 Zero-point correction (Hartree): 0.185855 2-ONO2-3-hexoxyl_ts1.RRpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26887110 Electronic state : 2-A Cartesian coordinates (Angs): C -0.775606 1.110415 0.255422 C 0.805475 -0.119978 -0.238211 O -1.790097 0.593545 -0.504161 C -0.446120 2.498037 -0.172804 H -0.829053 0.864782 1.308134 C 1.892765 0.340982 0.714712 O 0.275667 -1.231989 -0.102097 H 0.806353 0.346467 -1.241247 N -2.400259 -0.588949 0.011705 O -3.008583 -1.167011 -0.821588 O -2.270092 -0.799981 1.173981 C 3.131574 -0.549946 0.571841 H 2.159402 1.379627 0.507864 H 1.512868 0.273191 1.735702 C 3.752626 -0.484482 -0.818489 H 3.865653 -0.248596 1.320239 H 2.839600 -1.575272 0.801296 H 4.660535 -1.083458 -0.869517 H 3.066169 -0.863229 -1.576262 H 4.013310 0.541862 -1.083238 H -0.238984 2.538672 -1.241195 H 0.417291 2.862048 0.377675 H -1.290779 3.159868 0.034722 Rotational constants (GHz): 1.8825000 0.5889600 0.5144600 Vibrational harmonic frequencies (cm-1): i382.5351 20.9270 43.3513 64.6084 100.0606 125.5832 144.5559 174.0573 199.2230 222.1615 273.6863 280.8198 308.8843 361.1406 417.7172 451.2322 547.7231 597.9908 725.3752 757.2659 790.0842 871.0859 873.7200 879.7983 888.3315 950.5384 971.4782 989.3504 1065.3904 1070.2158 1119.7041 1144.7452 1151.3593 1206.6524 1255.9585 1286.3534 1345.9717 1350.9715 1370.4239 1384.9959 1404.7977 1416.4237 1432.4598 1472.7702 1478.3335 1488.5413 1492.8627 1504.5375 1510.1827 1586.6371 1811.2367 2932.1435 3054.8086 3056.9007 3059.7684 3071.3070 3104.3360 3113.8032 3125.6622 3129.4693 3138.0598 3171.5128 3201.8749 Zero-point correction (Hartree): 0.185766 2-ONO2-3-hexoxyl_ts1.RRpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26963347 Electronic state : 2-A Cartesian coordinates (Angs): C -0.772504 1.075757 0.303070 C 0.646729 0.017315 -0.711194 O -1.968159 0.643822 -0.200687 C -0.564984 2.516968 -0.012218 H -0.539056 0.701560 1.292219 C 1.810712 0.077467 0.255859 O 0.056030 -1.053788 -0.925303 H 0.657387 0.782929 -1.511261 N -2.383816 -0.644676 0.243889 O -3.242171 -1.088902 -0.437433 O -1.872012 -1.065935 1.231530 C 3.075208 -0.453290 -0.421894 H 1.982319 1.101796 0.597454 H 1.567734 -0.541758 1.121979 C 4.280106 -0.417923 0.508123 H 2.882743 -1.473781 -0.755807 H 3.279307 0.137567 -1.318366 H 5.171711 -0.804029 0.016006 H 4.491808 0.601062 0.835211 H 4.099058 -1.022046 1.397738 H -0.780228 2.715156 -1.060540 H 0.462130 2.801959 0.204340 H -1.229314 3.132976 0.598474 Rotational constants (GHz): 1.9345900 0.5538600 0.4868200 Vibrational harmonic frequencies (cm-1): i377.4613 25.5145 56.1998 79.6682 95.6588 123.2680 133.7647 188.1518 207.3615 235.8625 247.7068 281.2281 314.5262 349.9914 408.1336 453.6848 532.5347 600.7205 729.7922 753.4387 790.9287 875.3399 879.4888 888.5804 901.7124 955.2216 976.0572 998.0762 1068.5119 1077.5774 1121.7545 1150.5378 1161.6980 1211.7857 1261.4235 1294.4152 1329.0307 1349.3855 1366.8676 1384.2653 1405.9365 1414.1076 1432.0695 1471.1599 1478.6694 1490.8879 1496.1466 1503.4423 1510.0693 1573.4355 1809.2560 2916.9075 3049.1491 3056.9049 3057.9703 3060.5624 3093.3967 3110.4587 3129.5543 3130.9681 3136.5026 3165.7616 3191.7369 Zero-point correction (Hartree): 0.185773 2-ONO2-3-hexoxyl_ts1.RRtpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26174802 Electronic state : 2-A Cartesian coordinates (Angs): C 0.156169 0.943585 -0.591197 C -0.748455 0.205367 1.107765 O 0.837059 -0.161113 -1.059435 C 0.829889 2.206364 -0.168801 H -0.707087 1.036864 -1.239531 C -1.513897 -1.004663 0.604960 O 0.267284 0.052363 1.805572 H -1.328410 1.141258 1.210057 N 1.976676 -0.604415 -0.319268 O 2.059010 -1.785205 -0.306257 O 2.704057 0.232047 0.105082 C -2.452667 -0.815024 -0.583986 H -0.787630 -1.794525 0.412288 H -2.102920 -1.325255 1.471772 C -3.419374 0.355954 -0.432322 H -1.873949 -0.711395 -1.503916 H -3.026368 -1.734737 -0.704196 H -4.149644 0.366502 -1.240057 H -3.963750 0.289448 0.511119 H -2.906773 1.319109 -0.444491 H 1.312103 2.103744 0.798805 H 0.067769 2.982094 -0.112020 H 1.580671 2.503572 -0.903156 Rotational constants (GHz): 1.7093800 0.7365000 0.6716600 Vibrational harmonic frequencies (cm-1): i413.3353 40.2833 57.2345 74.9261 96.3411 147.8104 169.7621 220.0188 237.5822 252.4741 271.6850 288.8139 310.3803 381.2719 431.6367 479.0796 523.8491 589.4832 710.8200 737.7865 795.6142 829.4500 844.7232 870.8508 898.4229 930.4038 957.9996 978.8633 1055.4605 1095.9404 1116.2589 1146.5902 1153.5594 1195.8688 1256.3590 1291.3816 1342.8343 1365.1737 1374.9996 1391.2352 1406.4377 1418.8839 1437.2051 1462.3812 1470.3832 1496.6827 1502.1091 1508.2284 1522.1630 1583.8770 1805.5007 2939.6794 3037.3176 3057.5528 3065.5060 3069.7278 3095.5285 3117.2561 3122.4834 3135.8920 3136.7280 3170.7659 3189.0851 Zero-point correction (Hartree): 0.186046 2-ONO2-3-hexoxyl_ts1.RRtpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25872744 Electronic state : 2-A Cartesian coordinates (Angs): C -0.365070 0.531191 1.036684 C 0.950999 1.177143 -0.388455 O -0.859818 -0.735813 0.764890 C -1.315584 1.658222 1.273943 H 0.372049 0.350563 1.809791 C 1.490670 -0.090443 -1.043442 O 0.256852 1.983501 -1.033040 H 1.578586 1.578170 0.432886 N -1.789908 -0.879930 -0.292365 O -2.283474 -1.960128 -0.298803 O -1.936353 0.045449 -1.023135 C 2.779885 -0.610016 -0.413840 H 0.735682 -0.877940 -1.048158 H 1.658074 0.177089 -2.087300 C 2.617351 -1.103447 1.020824 H 3.157082 -1.425035 -1.032454 H 3.538731 0.175606 -0.446950 H 3.518120 -1.610309 1.363975 H 2.435744 -0.278887 1.711442 H 1.784544 -1.804268 1.101754 H -1.839531 1.952383 0.371846 H -0.744217 2.513141 1.629767 H -2.032664 1.369025 2.046362 Rotational constants (GHz): 1.3696800 0.8086700 0.6892700 Vibrational harmonic frequencies (cm-1): i446.1567 34.9214 45.6014 75.1208 107.4478 122.1913 162.1294 216.4249 230.3019 246.2738 274.1903 284.4313 316.0303 393.6391 420.9509 453.6522 537.7174 593.8166 730.5280 752.9314 805.7172 840.1392 874.3105 896.4956 900.9567 924.0332 959.9578 986.3662 1063.5219 1094.7815 1109.4379 1144.7947 1165.0594 1179.8541 1250.1864 1289.4844 1348.5480 1365.8258 1378.0446 1385.3652 1404.9861 1413.4493 1427.5241 1470.3247 1472.7248 1488.5080 1494.4246 1506.5128 1516.2908 1540.3627 1793.3733 2899.1864 3055.7890 3059.5133 3059.8569 3080.2176 3097.4004 3119.7199 3126.7223 3133.8089 3144.9468 3183.8465 3197.6783 Zero-point correction (Hartree): 0.186009 2-ONO2-3-hexoxyl_ts1.RRtpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26275175 Electronic state : 2-A Cartesian coordinates (Angs): C -0.513631 -0.922420 -0.789002 C 0.519398 -0.871613 0.992081 O -0.781255 0.413606 -1.008011 C -1.578045 -1.953504 -0.613327 H 0.299703 -1.160832 -1.463864 C 1.635828 0.119516 0.724241 O -0.421082 -0.579313 1.745785 H 0.797452 -1.936975 0.859683 N -1.741242 1.047097 -0.159492 O -1.432093 2.160526 0.098300 O -2.718788 0.428798 0.106481 C 2.529556 -0.175041 -0.473650 H 1.203731 1.119481 0.666604 H 2.241998 0.094935 1.636896 C 3.852253 0.577904 -0.396593 H 2.722635 -1.250895 -0.531925 H 2.016580 0.106799 -1.394992 H 4.470290 0.390311 -1.273418 H 3.678642 1.652408 -0.330830 H 4.417671 0.278452 0.486302 H -2.041915 -1.894766 0.366632 H -1.112508 -2.930290 -0.733660 H -2.352000 -1.836293 -1.373929 Rotational constants (GHz): 1.6324100 0.6974900 0.6252100 Vibrational harmonic frequencies (cm-1): i411.7033 31.2098 51.2705 81.3922 93.0233 117.3084 157.8667 204.9783 230.2350 246.8338 256.5049 269.4012 293.9061 396.5541 426.6970 468.9484 517.3607 588.9837 711.1758 736.9680 798.2519 830.7660 847.2822 871.1389 923.2646 931.3168 960.9518 999.6940 1062.6049 1085.0992 1128.7505 1151.6375 1163.7381 1193.7911 1263.6670 1287.1625 1330.4527 1364.5106 1368.4809 1394.2854 1405.4646 1416.4045 1439.0422 1464.4068 1470.4713 1497.1891 1499.6174 1505.1430 1511.3098 1586.1707 1804.7630 2903.5740 3036.8213 3041.8110 3062.3983 3066.9913 3085.1917 3112.9962 3131.2288 3138.3554 3139.4065 3172.8459 3191.1711 Zero-point correction (Hartree): 0.185717 2-ONO2-3-hexoxyl_ts1.RRtppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26201899 Electronic state : 2-A Cartesian coordinates (Angs): C -1.076329 -1.047439 -0.668572 C 0.603445 -1.309104 0.438517 O -1.040859 0.282329 -1.038800 C -2.189189 -1.640002 0.134450 H -0.775743 -1.585025 -1.560830 C 1.745181 -1.120444 -0.551082 O 0.364149 -0.476264 1.331440 H 0.319734 -2.366125 0.606069 N -1.324985 1.269781 -0.052982 O -0.765687 2.288497 -0.283773 O -2.101601 0.987332 0.799575 C 2.271240 0.308323 -0.647771 H 2.544809 -1.785278 -0.203757 H 1.448686 -1.505772 -1.528244 C 3.157274 0.694090 0.531659 H 2.837903 0.405883 -1.574967 H 1.431969 1.000280 -0.720853 H 3.515573 1.717816 0.430351 H 2.608608 0.616814 1.468117 H 4.028853 0.039411 0.588791 H -2.091185 -1.406132 1.190863 H -2.157617 -2.719388 -0.002530 H -3.154435 -1.268644 -0.212876 Rotational constants (GHz): 1.5217100 0.8681600 0.6873600 Vibrational harmonic frequencies (cm-1): i424.9629 34.3031 62.3052 67.8430 110.7627 124.5220 187.5741 203.9232 230.2713 241.8033 269.7737 292.8158 304.7193 372.0322 420.7365 468.3477 590.6606 648.6015 726.4051 784.4481 799.2957 835.9650 846.0517 862.2912 876.9159 922.8641 948.4969 993.0829 1052.9019 1076.4259 1115.6939 1142.0448 1156.3430 1193.8567 1243.1115 1298.4439 1362.2414 1364.4683 1369.3552 1381.7574 1406.2521 1413.7241 1435.6735 1465.8997 1471.6448 1490.7067 1498.3306 1503.3050 1514.9504 1577.7217 1800.6131 2914.5694 3033.0529 3060.6953 3069.3867 3071.9333 3092.6150 3114.9979 3131.5924 3141.5770 3154.5835 3165.4663 3180.3693 Zero-point correction (Hartree): 0.186111 2-ONO2-3-hexoxyl_ts1.RRtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26301607 Electronic state : 2-A Cartesian coordinates (Angs): C -0.916054 -0.928659 -0.855535 C 0.419168 -1.359700 0.618700 O -0.841542 0.439702 -1.018017 C -2.178548 -1.628518 -0.466872 H -0.365930 -1.333079 -1.698007 C 1.780707 -1.061965 0.014357 O -0.057794 -0.654223 1.524251 H 0.118722 -2.423569 0.556358 N -1.384509 1.274474 0.002016 O -0.813574 2.310218 0.065008 O -2.337667 0.875367 0.586472 C 2.217355 0.391951 0.115138 H 2.483112 -1.691709 0.573929 H 1.823755 -1.420806 -1.017197 C 3.645148 0.584138 -0.379621 H 1.536795 1.022132 -0.457641 H 2.128401 0.711581 1.153208 H 3.951553 1.626380 -0.304188 H 4.345594 -0.013905 0.205394 H 3.743987 0.282174 -1.423596 H -2.366215 -1.554284 0.600859 H -2.078437 -2.675948 -0.745422 H -3.031812 -1.202270 -0.996528 Rotational constants (GHz): 1.5396300 0.7972800 0.6417100 Vibrational harmonic frequencies (cm-1): i419.8784 28.4135 57.0665 62.7130 85.4713 114.9233 188.8746 201.0769 226.4053 240.9972 252.9630 268.2105 311.4070 360.4612 415.5328 470.7770 589.4837 682.3094 725.0815 730.8820 797.8753 841.5704 856.1592 863.7376 874.4584 930.0455 958.1497 990.4503 1057.8881 1069.5859 1129.0716 1143.7134 1154.7992 1193.8034 1252.5642 1304.4123 1331.1545 1362.4650 1365.3228 1397.0812 1406.7102 1414.0374 1435.7316 1468.3168 1473.0505 1496.9050 1501.2143 1505.2521 1512.4511 1581.0669 1802.5463 2917.8158 3027.5948 3054.9399 3069.0828 3075.5260 3088.2768 3108.9259 3134.8825 3136.1623 3141.2393 3163.5247 3178.0576 Zero-point correction (Hartree): 0.185854 2-ONO2-3-hexoxyl_ts1.RRtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26318151 Electronic state : 2-A Cartesian coordinates (Angs): C -1.030258 -1.171356 -0.595985 C 0.789123 -0.842400 0.314796 O -1.370236 0.083817 -1.053469 C -1.846487 -1.930501 0.396887 H -0.687835 -1.704678 -1.475538 C 1.623385 -0.346258 -0.846535 O 0.416097 -0.076216 1.217407 H 0.903064 -1.921530 0.540753 N -1.745566 1.071621 -0.092591 O -1.403860 2.155013 -0.424450 O -2.387690 0.708298 0.837687 C 3.096268 -0.248156 -0.425092 H 1.533006 -1.033102 -1.689866 H 1.252513 0.633773 -1.150882 C 3.359004 0.846021 0.601114 H 3.422503 -1.215538 -0.033220 H 3.691821 -0.064742 -1.320767 H 4.417644 0.891974 0.854043 H 3.060360 1.818687 0.208997 H 2.793830 0.676708 1.516307 H -1.704408 -1.554259 1.406174 H -1.536314 -2.972954 0.352585 H -2.907920 -1.867082 0.151039 Rotational constants (GHz): 1.6913500 0.7075400 0.6092800 Vibrational harmonic frequencies (cm-1): i402.3729 36.3640 39.4012 63.5678 95.6417 113.8722 143.2498 213.1414 228.9563 239.8852 257.2284 288.0301 302.6985 373.4316 428.2998 504.7706 514.0295 590.4351 715.0718 779.1269 794.6623 836.7021 854.4357 872.0739 911.3178 924.7682 954.5230 976.4151 1063.8725 1076.6728 1105.8700 1148.8017 1162.5602 1194.9952 1250.2290 1285.3869 1348.9315 1363.0805 1368.1454 1380.4604 1405.7098 1421.8229 1436.8908 1470.5224 1473.1539 1492.6223 1497.6178 1501.7582 1508.6253 1586.8545 1805.4538 2909.0828 3049.4490 3063.9881 3066.3655 3067.4735 3091.9744 3121.5254 3133.9266 3139.9790 3145.9016 3165.2395 3181.0060 Zero-point correction (Hartree): 0.185757 2-ONO2-3-hexoxyl_ts1.RRtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26288722 Electronic state : 2-A Cartesian coordinates (Angs): C -0.820917 1.071532 0.770485 C 0.874086 0.533664 -0.275671 O -1.427918 -0.137331 1.028981 C -1.459608 2.153092 -0.036519 H -0.348347 1.351710 1.705374 C 1.628284 -0.259443 0.774272 O 0.344338 -0.038308 -1.240481 H 1.156931 1.598772 -0.374766 N -2.034147 -0.837219 -0.059099 O -1.978079 -2.009223 0.093185 O -2.556688 -0.184857 -0.902286 C 2.896852 -0.866386 0.165932 H 1.890751 0.390574 1.613000 H 0.978208 -1.055593 1.138724 C 3.878378 0.182987 -0.342749 H 3.378861 -1.488682 0.920953 H 2.599907 -1.525642 -0.650570 H 4.791744 -0.281634 -0.711088 H 3.450876 0.760966 -1.162740 H 4.153899 0.879299 0.451411 H -1.406405 1.944512 -1.101768 H -0.933738 3.081740 0.177340 H -2.509326 2.269583 0.238132 Rotational constants (GHz): 1.8631600 0.6450500 0.5691500 Vibrational harmonic frequencies (cm-1): i393.8672 38.8953 43.0330 62.4960 97.6568 112.3680 140.0259 211.0132 222.5433 233.1243 263.3002 276.4420 292.5831 385.8824 429.5765 496.6335 545.3394 589.0582 717.5308 753.6661 792.9427 837.0247 866.1148 875.9007 890.0431 928.3901 954.5123 984.5951 1063.7908 1068.5580 1118.2838 1141.8924 1151.1060 1197.0185 1256.2927 1286.8668 1349.6478 1362.7403 1368.8473 1385.2302 1406.0055 1415.4049 1436.8617 1469.4791 1476.2716 1491.0860 1494.3383 1503.9829 1509.5324 1591.7302 1806.3550 2928.3879 3054.3642 3057.1505 3066.7365 3071.2665 3104.8982 3118.6861 3128.6001 3136.5989 3139.5859 3162.5495 3179.0641 Zero-point correction (Hartree): 0.185762 2-ONO2-3-hexoxyl_ts1.RRtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26235537 Electronic state : 2-A Cartesian coordinates (Angs): C -1.078110 -0.848372 -0.905635 C 0.713862 -1.246457 0.003974 O -1.327164 0.513967 -0.961420 C -2.080604 -1.771455 -0.297457 H -0.735937 -1.085460 -1.907029 C 1.475009 0.036204 -0.258915 O 0.394492 -1.580891 1.155541 H 0.888584 -2.047811 -0.741528 N -1.695756 1.180646 0.230209 O -2.038561 2.297794 0.019625 O -1.602657 0.576145 1.249215 C 2.950635 -0.168707 0.089050 H 1.378060 0.335413 -1.305283 H 1.058956 0.828030 0.367168 C 3.774840 1.086315 -0.163362 H 3.020048 -0.464859 1.136698 H 3.348356 -0.999396 -0.499562 H 4.822130 0.930112 0.091758 H 3.724477 1.382111 -1.212062 H 3.403432 1.918968 0.434842 H -2.115469 -1.682807 0.782537 H -1.796421 -2.791170 -0.549754 H -3.068600 -1.568942 -0.718860 Rotational constants (GHz): 1.4735500 0.6940200 0.5602200 Vibrational harmonic frequencies (cm-1): i414.7777 38.6810 43.9700 87.6423 94.6883 114.8790 121.2515 160.6387 233.2092 243.2881 251.4365 280.7663 302.5485 360.1422 436.6346 473.9006 520.2880 594.6632 734.1638 755.5858 805.0933 867.9353 879.2474 891.1012 902.6391 928.6565 968.2401 995.8979 1068.8532 1077.9041 1123.3070 1155.9582 1160.3599 1184.9311 1260.7291 1298.9033 1330.8860 1365.2423 1372.9546 1385.4525 1405.2875 1414.4540 1429.7217 1468.8080 1472.0189 1496.6430 1497.1547 1503.4543 1510.5953 1565.0013 1793.8423 2899.0490 3051.5329 3058.4331 3058.9381 3061.0032 3093.8469 3114.2925 3129.8888 3136.7370 3142.9169 3169.2233 3198.9097 Zero-point correction (Hartree): 0.185772 2-ONO2-3-hexoxyl_ts1.RRttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26685754 Electronic state : 2-A Cartesian coordinates (Angs): C 0.743015 0.900124 -0.661852 C -0.975620 1.117647 0.401386 O 1.656329 0.262958 0.153669 C 1.176442 2.295941 -0.946309 H 0.373642 0.277856 -1.466862 C -1.316378 -0.299294 0.838449 O -0.625831 1.978507 1.225357 H -1.469267 1.445362 -0.536377 N 1.743040 -1.139380 0.039177 O 2.463877 -1.608359 0.854942 O 1.119703 -1.666057 -0.832771 C -1.973811 -1.137832 -0.253804 H -0.424382 -0.772530 1.251603 H -2.000044 -0.189512 1.684305 C -3.433189 -0.753665 -0.476676 H -1.417489 -1.035048 -1.188483 H -1.909738 -2.192789 0.013038 H -3.876775 -1.331009 -1.286577 H -4.018443 -0.933567 0.425670 H -3.534703 0.303164 -0.727362 H 1.433815 2.804386 -0.020913 H 0.364810 2.837972 -1.426935 H 2.041925 2.287452 -1.612085 Rotational constants (GHz): 1.2575500 0.8296900 0.6111200 Vibrational harmonic frequencies (cm-1): i439.6068 44.2494 70.7186 85.1852 92.2510 121.9049 170.6978 190.0437 221.5048 233.7247 240.2149 276.0783 354.8638 387.4004 421.2794 459.8601 538.1677 599.0820 733.9953 758.6335 796.6745 817.9879 872.6457 894.3194 916.1255 939.2318 979.5273 994.3552 1057.3528 1090.4410 1129.0641 1134.0063 1149.6613 1191.3687 1233.8562 1284.1174 1342.3385 1352.2071 1374.5811 1381.7049 1404.3935 1417.5787 1429.7707 1475.4649 1479.9057 1483.1351 1493.0548 1505.8006 1509.4019 1562.3272 1785.8095 2896.3084 3060.7151 3062.8273 3063.2699 3069.1723 3102.0643 3108.7770 3129.2981 3137.1884 3143.0290 3174.1488 3201.0527 Zero-point correction (Hartree): 0.185958 2-ONO2-3-hexoxyl_ts1.RRttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26492585 Electronic state : 2-A Cartesian coordinates (Angs): C -0.514058 0.835414 0.706524 C 1.126182 1.118043 -0.460760 O -1.525850 0.406366 -0.131427 C -0.812983 2.190054 1.247672 H -0.135892 0.060122 1.360299 C 1.452756 -0.256728 -1.035761 O 0.716735 2.037593 -1.188667 H 1.696280 1.381915 0.453320 N -1.810350 -0.972425 -0.143485 O -2.621125 -1.252705 -0.960721 O -1.237997 -1.667737 0.642741 C 2.573816 -0.968755 -0.282558 H 0.564543 -0.889743 -1.073078 H 1.739991 -0.078349 -2.072244 C 2.201798 -1.382850 1.137580 H 2.863659 -1.853949 -0.849608 H 3.452561 -0.319432 -0.257888 H 3.006823 -1.951298 1.601171 H 2.014950 -0.516706 1.774999 H 1.305148 -2.003720 1.139985 H -1.069542 2.867721 0.437281 H 0.060735 2.578212 1.766984 H -1.645981 2.132998 1.951596 Rotational constants (GHz): 1.1955600 0.8637900 0.6637600 Vibrational harmonic frequencies (cm-1): i451.0926 35.6500 66.9228 79.6901 99.2115 118.1547 181.5933 200.9082 213.2106 241.3173 256.6832 281.6089 303.8144 391.1407 425.5363 459.7521 543.0725 601.5646 733.4204 751.9006 796.8041 839.5061 864.6773 893.5812 900.3318 937.5983 978.1767 988.6784 1063.0127 1090.7673 1111.4291 1140.1002 1151.5745 1186.5595 1244.3127 1289.9614 1346.0570 1354.0710 1376.8842 1387.5237 1402.6584 1415.5401 1430.1039 1473.8966 1476.1452 1480.9428 1493.9048 1506.1939 1515.4059 1558.8197 1784.0271 2897.7480 3056.8821 3059.9002 3062.1166 3083.0230 3099.0744 3121.9212 3126.0403 3137.6565 3140.4639 3172.1452 3207.0082 Zero-point correction (Hartree): 0.185963 2-ONO2-3-hexoxyl_ts1.RRttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26821804 Electronic state : 2-A Cartesian coordinates (Angs): C 1.253589 -0.303883 0.651056 C 0.109977 -1.722791 -0.262191 O 1.393203 0.740771 -0.240714 C 2.560915 -0.979401 0.876411 H 0.612474 -0.074696 1.492566 C -1.170831 -0.982815 -0.610094 O 0.894186 -2.105406 -1.145011 H 0.073582 -2.276011 0.698985 N 0.476412 1.803670 -0.128219 O 0.593581 2.588430 -1.008727 O -0.269775 1.799387 0.805007 C -2.112067 -0.778585 0.568825 H -0.929642 -0.039632 -1.106354 H -1.663056 -1.588276 -1.375800 C -3.319575 0.068982 0.191671 H -2.440198 -1.754921 0.932970 H -1.584112 -0.300148 1.395923 H -4.006877 0.179772 1.028945 H -3.003085 1.065760 -0.118225 H -3.866765 -0.381483 -0.637344 H 3.027582 -1.218749 -0.075532 H 2.402527 -1.903001 1.429080 H 3.221074 -0.328802 1.453822 Rotational constants (GHz): 1.1106900 0.9740200 0.6314300 Vibrational harmonic frequencies (cm-1): i438.7134 35.9056 60.5223 71.7765 114.9119 149.5026 178.7098 191.7363 225.0402 235.0922 241.1274 270.9100 289.4043 403.9669 416.4290 466.0039 523.7309 599.9136 727.5447 734.1994 797.0773 836.5277 867.6614 895.1830 925.5007 940.9971 980.6552 1019.8798 1063.7631 1080.5096 1131.2672 1143.2650 1153.1347 1189.7568 1245.8007 1283.3875 1325.9153 1348.3903 1371.9813 1393.9901 1403.7558 1414.6771 1428.3101 1476.0552 1479.9673 1482.7642 1494.7293 1503.8129 1510.8210 1565.4520 1785.1923 2892.9419 3057.5897 3060.1693 3062.9901 3064.2926 3087.9111 3103.9516 3128.9598 3138.3123 3142.6319 3174.6719 3201.0226 Zero-point correction (Hartree): 0.185880 2-ONO2-3-hexoxyl_ts1.RRttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26791752 Electronic state : 2-A Cartesian coordinates (Angs): C -1.137401 1.042651 0.265649 C 0.834442 1.343591 0.529168 O -1.310763 -0.012731 -0.610842 C -1.631053 2.306627 -0.349102 H -1.406922 0.802357 1.286924 C 1.345773 0.019732 1.077269 O 1.161575 1.750795 -0.600765 H 0.590914 2.090011 1.310833 N -1.457375 -1.298233 -0.051399 O -1.479384 -2.142742 -0.882003 O -1.554373 -1.382333 1.135798 C 1.730188 -0.988187 -0.005930 H 2.230771 0.274122 1.671662 H 0.621922 -0.386533 1.783543 C 3.143336 -0.763881 -0.533180 H 1.640782 -1.998858 0.395454 H 1.031697 -0.910235 -0.841032 H 3.386917 -1.475377 -1.321175 H 3.239750 0.241946 -0.938761 H 3.875985 -0.884298 0.266410 H -1.192939 2.437828 -1.335189 H -1.346169 3.151142 0.274605 H -2.719226 2.278426 -0.434227 Rotational constants (GHz): 1.2442200 0.9514500 0.6550100 Vibrational harmonic frequencies (cm-1): i441.2940 26.2010 72.0036 82.4854 107.8528 127.4984 187.5183 200.0206 216.2677 232.5334 238.2487 277.5990 295.8629 381.0010 432.9917 459.3118 594.0696 650.4735 733.9841 781.8795 798.7106 853.4524 856.2985 890.8635 896.2137 937.3966 980.1761 996.9696 1057.0421 1080.9433 1119.9947 1138.2156 1151.5069 1190.9169 1242.2884 1303.4470 1349.6567 1363.4445 1366.4592 1385.0042 1403.9479 1409.8199 1427.9272 1475.1448 1475.8808 1480.7186 1486.7522 1503.1646 1512.6729 1566.7248 1787.4996 2904.2371 3036.5364 3061.7238 3064.6693 3068.6704 3106.6203 3114.1425 3131.0954 3143.5111 3149.6404 3172.6103 3191.0638 Zero-point correction (Hartree): 0.186198 2-ONO2-3-hexoxyl_ts1.RRttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26895976 Electronic state : 2-A Cartesian coordinates (Angs): C 1.528669 0.251612 0.347294 C 0.773117 -1.609124 0.408669 O 0.778193 1.003874 -0.538487 C 2.916768 0.080483 -0.165221 H 1.372076 0.528505 1.382615 C -0.692885 -1.402926 0.749746 O 1.120694 -2.056078 -0.700136 H 1.420112 -1.810827 1.285196 N -0.294549 1.746145 -0.004915 O -0.968411 2.225540 -0.854011 O -0.387797 1.818335 1.183585 C -1.585270 -1.189629 -0.467498 H -1.006551 -2.310456 1.277400 H -0.801244 -0.593166 1.474037 C -2.983684 -0.736688 -0.069312 H -1.131776 -0.463407 -1.143463 H -1.629998 -2.118524 -1.035547 H -3.625290 -0.618785 -0.941118 H -3.453883 -1.459131 0.599722 H -2.949816 0.222284 0.451906 H 2.894929 -0.276902 -1.191467 H 3.441796 -0.650677 0.445622 H 3.449759 1.032328 -0.120170 Rotational constants (GHz): 1.1886600 1.0532300 0.6651600 Vibrational harmonic frequencies (cm-1): i442.4222 27.2641 62.5068 82.1532 117.8461 160.2941 190.9444 199.6355 226.2771 231.4260 238.5977 274.8421 287.1738 352.8339 420.9684 463.4619 593.3543 680.6659 732.8752 753.7364 798.8584 839.3084 870.7108 891.1743 896.6673 946.8538 981.5480 989.3537 1062.4805 1071.9898 1132.4535 1139.5903 1154.2354 1190.8260 1248.5338 1308.3769 1320.4981 1348.9416 1363.4713 1394.9956 1403.3994 1418.7671 1427.7822 1475.1295 1479.3763 1481.1051 1498.9506 1503.9406 1520.4468 1563.7858 1784.8417 2905.9391 3040.4981 3053.1173 3064.5461 3086.7356 3095.2612 3106.6728 3129.6057 3136.9336 3144.5379 3173.8591 3193.3300 Zero-point correction (Hartree): 0.186209 2-ONO2-3-hexoxyl_ts1.RRtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26867669 Electronic state : 2-A Cartesian coordinates (Angs): C -1.056759 1.063179 0.421410 C 0.972368 0.888924 0.333795 O -1.567648 0.218072 -0.542943 C -1.326610 2.485970 0.079454 H -1.211581 0.711636 1.433453 C 1.164665 -0.611708 0.411190 O 1.226040 1.522754 -0.703978 H 1.062393 1.409912 1.308930 N -1.937694 -1.077753 -0.125660 O -2.201856 -1.780733 -1.042478 O -1.959760 -1.300091 1.047152 C 2.650200 -0.938045 0.620504 H 0.585818 -1.018886 1.241096 H 0.817074 -1.059568 -0.523057 C 3.520367 -0.608144 -0.584664 H 3.011061 -0.400453 1.501624 H 2.732161 -2.000228 0.855917 H 4.560174 -0.870325 -0.392623 H 3.186746 -1.163214 -1.462030 H 3.472348 0.451287 -0.831402 H -1.023577 2.688790 -0.944538 H -0.757550 3.132364 0.744165 H -2.390798 2.701884 0.195926 Rotational constants (GHz): 1.4134600 0.7252700 0.5589800 Vibrational harmonic frequencies (cm-1): i418.6844 41.4819 46.2369 71.5089 96.0743 112.1061 146.8768 200.6434 225.9925 233.3166 241.6546 275.0523 293.3925 373.5935 433.2037 505.9094 509.2073 598.7901 731.2783 778.1749 797.7683 859.5677 874.9823 892.4806 913.0748 940.4545 973.5852 984.4222 1075.1487 1076.9882 1111.5221 1147.7008 1157.7499 1190.6313 1247.8863 1287.9774 1349.1327 1353.0848 1368.3142 1382.2329 1403.7314 1421.8002 1429.6977 1474.8030 1479.8887 1481.7144 1491.8931 1501.4591 1508.2285 1571.3435 1787.4666 2898.1874 3050.7613 3059.6368 3062.7133 3066.4455 3093.8154 3120.7810 3133.3785 3142.9751 3146.6681 3173.4323 3200.9910 Zero-point correction (Hartree): 0.185901 2-ONO2-3-hexoxyl_ts1.RRtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26838143 Electronic state : 2-A Cartesian coordinates (Angs): C -0.961437 1.037694 0.507117 C 1.006017 0.844035 -0.002577 O -1.692716 0.273897 -0.378008 C -1.248324 2.485871 0.320382 H -0.912063 0.618801 1.504069 C 1.170338 -0.661054 -0.097055 O 1.078821 1.551327 -1.020585 H 1.274196 1.292522 0.973648 N -1.978492 -1.052387 0.011904 O -2.471410 -1.676406 -0.866921 O -1.718586 -1.370710 1.132368 C 2.618050 -1.009810 -0.460936 H 0.898629 -1.131522 0.850311 H 0.508287 -1.032376 -0.881910 C 3.625750 -0.559515 0.590280 H 2.687774 -2.089317 -0.599991 H 2.848990 -0.546997 -1.421235 H 4.631963 -0.884796 0.330440 H 3.645869 0.526782 0.681771 H 3.381906 -0.975175 1.569541 H -1.156844 2.753637 -0.729143 H -0.532829 3.073394 0.891502 H -2.257673 2.713563 0.669578 Rotational constants (GHz): 1.4209400 0.7122900 0.5515000 Vibrational harmonic frequencies (cm-1): i410.9576 41.2880 59.6684 68.4087 94.3193 116.2889 148.7101 204.8909 223.6225 234.8135 247.8940 274.7895 281.1551 393.9433 436.4568 493.4486 534.7090 597.7240 732.3833 757.0520 797.5310 872.1330 878.0202 890.6352 899.0109 945.0359 978.7091 992.6661 1069.6181 1077.5088 1123.4124 1140.6178 1150.9913 1192.8147 1259.3995 1287.5074 1347.7235 1351.8134 1370.1693 1382.5135 1404.2485 1416.6187 1428.5568 1475.2989 1479.8234 1480.7889 1492.8037 1504.7877 1510.5601 1572.4287 1788.6030 2911.1357 3058.3085 3059.5919 3062.8804 3072.7471 3105.2536 3116.7864 3130.6000 3137.5987 3143.4089 3173.3190 3197.0929 Zero-point correction (Hartree): 0.186064 2-ONO2-3-hexoxyl_ts1.RRtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26909783 Electronic state : 2-A Cartesian coordinates (Angs): C -1.340207 0.809916 0.473918 C 0.598590 1.370272 0.169457 O -1.628431 -0.161591 -0.462283 C -2.128836 2.045401 0.217988 H -1.244514 0.426972 1.481885 C 1.319128 0.038424 0.143027 O 0.502557 2.061750 -0.856802 H 0.596846 1.878595 1.154709 N -1.445523 -1.503222 -0.065071 O -1.556135 -2.254387 -0.975108 O -1.229433 -1.717092 1.089228 C 2.828091 0.280091 0.056891 H 1.088973 -0.542450 1.038604 H 0.993821 -0.521597 -0.737339 C 3.612112 -1.024639 0.030007 H 3.031503 0.866370 -0.840065 H 3.144885 0.887292 0.908574 H 4.683677 -0.840713 -0.035088 H 3.425477 -1.611440 0.930276 H 3.322194 -1.631701 -0.828237 H -2.033688 2.341331 -0.823617 H -1.751481 2.851761 0.843143 H -3.180761 1.871899 0.454647 Rotational constants (GHz): 1.2267200 0.7858700 0.5440700 Vibrational harmonic frequencies (cm-1): i415.9925 36.8602 59.8455 79.7625 91.9342 103.3207 124.3630 198.2052 224.9161 234.9827 249.2216 259.0631 277.0487 355.8800 425.2494 490.3375 534.1059 598.6771 732.0429 759.6806 797.3751 871.6014 882.2408 891.1904 903.0750 950.4956 981.8374 994.8376 1068.3489 1079.9895 1123.7670 1148.4305 1159.9314 1191.7531 1262.7003 1297.7009 1329.7754 1354.3231 1369.8431 1382.7142 1404.7651 1413.5522 1431.0259 1474.8958 1479.4578 1480.7000 1496.5231 1503.2460 1510.4754 1573.0612 1788.2540 2901.2540 3050.7965 3058.9296 3061.7786 3062.3362 3095.6239 3115.4885 3131.1949 3137.0337 3142.3821 3172.2676 3200.5543 Zero-point correction (Hartree): 0.185814 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-3-hexoxyl_ts2.RRmmtt 1.816e+44 0.60 0.60 6.575e+43 27.1 2-ONO2-3-hexoxyl_ts2.RRmmtp 5.751e+43 0.00 0.00 5.751e+43 23.7 2-ONO2-3-hexoxyl_ts2.RRmmtm 1.122e+44 0.47 0.47 5.043e+43 20.8 2-ONO2-3-hexoxyl_ts2.RRmttt 9.938e+43 0.99 0.99 1.864e+43 7.69 2-ONO2-3-hexoxyl_ts2.RRmttm 6.412e+43 0.76 0.76 1.788e+43 7.37 2-ONO2-3-hexoxyl_ts2.RRmmmp 9.737e+43 1.84 1.84 4.322e+42 1.78 2-ONO2-3-hexoxyl_ts2.RRmmpp 3.634e+43 1.32 1.32 3.937e+42 1.62 2-ONO2-3-hexoxyl_ts2.RRmmpt 7.143e+43 1.72 1.72 3.899e+42 1.61 2-ONO2-3-hexoxyl_ts2.RRmtmt 9.127e+43 2.07 2.07 2.779e+42 1.15 2-ONO2-3-hexoxyl_ts2.RRmtpt 6.607e+43 2.04 2.04 2.093e+42 0.863 2-ONO2-3-hexoxyl_ts2.RRmtpp 3.206e+43 1.63 1.63 2.058e+42 0.848 2-ONO2-3-hexoxyl_ts2.RRtmtp 5.844e+43 2.01 2.01 1.954e+42 0.806 2-ONO2-3-hexoxyl_ts2.RRmmmm 3.391e+43 1.78 1.78 1.685e+42 0.695 2-ONO2-3-hexoxyl_ts2.RRtmtt 2.085e+44 2.92 2.92 1.513e+42 0.624 2-ONO2-3-hexoxyl_ts2.RRtttp 2.630e+43 1.77 1.77 1.328e+42 0.547 2-ONO2-3-hexoxyl_ts2.RRtttm 3.752e+43 2.09 2.09 1.108e+42 0.457 2-ONO2-3-hexoxyl_ts2.RRmmmt 5.482e+43 2.37 2.37 1.002e+42 0.413 2-ONO2-3-hexoxyl_ts2.RRtttt 6.393e+43 2.49 2.49 9.501e+41 0.392 2-ONO2-3-hexoxyl_ts2.RRmtmm 2.699e+43 1.98 1.98 9.453e+41 0.39 2-ONO2-3-hexoxyl_ts2.RRtmmt 6.968e+43 3.28 3.28 2.730e+41 0.113 2-ONO2-3-hexoxyl_ts2.RRtmmm 3.663e+43 2.91 2.91 2.691e+41 0.111 2-ONO2-3-hexoxyl_ts2.RRtmpp 4.685e+43 3.09 3.09 2.528e+41 0.104 2-ONO2-3-hexoxyl_ts2.RRtmpm 4.899e+43 3.15 3.15 2.398e+41 0.0989 2-ONO2-3-hexoxyl_ts2.RRpmtp 4.908e+43 3.20 3.20 2.210e+41 0.0911 2-ONO2-3-hexoxyl_ts2.RRptpp 2.172e+43 2.92 2.92 1.557e+41 0.0642 2-ONO2-3-hexoxyl_ts2.RRtmpt 1.032e+44 3.93 3.93 1.357e+41 0.0559 2-ONO2-3-hexoxyl_ts2.RRptpt 5.458e+43 3.59 3.59 1.282e+41 0.0529 2-ONO2-3-hexoxyl_ts2.RRttmt 1.445e+44 4.17 4.17 1.265e+41 0.0522 2-ONO2-3-hexoxyl_ts2.RRpmtm 7.132e+43 3.83 3.83 1.105e+41 0.0456 2-ONO2-3-hexoxyl_ts2.RRpmtt 1.231e+44 4.23 4.23 9.814e+40 0.0405 2-ONO2-3-hexoxyl_ts2.RRpptp 6.028e+43 3.83 3.83 9.424e+40 0.0389 2-ONO2-3-hexoxyl_ts2.RRtmmp 3.759e+43 3.56 3.56 9.279e+40 0.0383 2-ONO2-3-hexoxyl_ts2.RRmtmp 2.269e+43 3.27 3.27 9.014e+40 0.0372 2-ONO2-3-hexoxyl_ts2.RRttmm 1.507e+43 3.07 3.07 8.407e+40 0.0347 2-ONO2-3-hexoxyl_ts2.RRppmt 1.661e+44 4.56 4.56 7.578e+40 0.0312 2-ONO2-3-hexoxyl_ts2.RRpptm 1.026e+44 4.33 4.33 6.824e+40 0.0281 2-ONO2-3-hexoxyl_ts2.RRttmp 2.174e+44 4.95 4.95 5.088e+40 0.021 2-ONO2-3-hexoxyl_ts2.RRpmpp 3.849e+43 4.05 4.05 4.110e+40 0.0169 2-ONO2-3-hexoxyl_ts2.RRpmpt 6.535e+43 4.45 4.45 3.589e+40 0.0148 2-ONO2-3-hexoxyl_ts2.RRtptp 6.082e+43 4.73 4.73 2.067e+40 0.00852 2-ONO2-3-hexoxyl_ts2.RRpmpm 5.430e+43 4.74 4.74 1.828e+40 0.00754 2-ONO2-3-hexoxyl_ts2.RRpppt 8.797e+43 5.06 5.06 1.704e+40 0.00703 2-ONO2-3-hexoxyl_ts2.RRpppp 3.563e+43 4.55 4.55 1.650e+40 0.0068 2-ONO2-3-hexoxyl_ts2.RRptpm 2.218e+43 4.41 4.41 1.292e+40 0.00533 2-ONO2-3-hexoxyl_ts2.RRtptm 9.458e+43 5.28 5.28 1.274e+40 0.00525 2-ONO2-3-hexoxyl_ts2.RRtppt 7.975e+43 5.92 5.92 3.661e+39 0.00151 2-ONO2-3-hexoxyl_ts2.RRpppm 3.766e+43 5.65 5.65 2.696e+39 0.00111 2-ONO2-3-hexoxyl_ts2.RRmptt 1.112e+44 6.37 6.37 2.388e+39 0.000985 2-ONO2-3-hexoxyl_ts2.RRtppp 1.770e+43 5.29 5.29 2.339e+39 0.000965 2-ONO2-3-hexoxyl_ts2.RRmptm 5.905e+43 6.06 6.06 2.107e+39 0.000869 2-ONO2-3-hexoxyl_ts2.RRmpmt 5.077e+43 7.32 7.32 2.169e+38 8.94e-05 2-ONO2-3-hexoxyl_ts2.RRmpmm 3.916e+43 7.25 7.25 1.893e+38 7.8e-05 2-ONO2-3-hexoxyl_ts2.RRtpmp 3.182e+43 10.05 10.05 1.353e+36 5.58e-07 Total 2.425e+44 100 2-ONO2-3-hexoxyl_ts2.RRmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26529189 Electronic state : 2-A Cartesian coordinates (Angs): C -0.345255 -1.076590 -0.137326 C 1.026809 -1.083370 -0.814714 O -0.785996 0.295745 -0.182771 C -0.355247 -1.636616 1.265685 H -0.993781 -1.662523 -0.790584 C 2.312592 0.000714 0.464999 O 1.648774 -2.143875 -0.875252 H 1.165572 -0.290545 -1.568839 N -2.153195 0.490485 -0.124824 O -2.456331 1.642142 -0.114212 O -2.857186 -0.477906 -0.095663 C 1.850704 1.383018 0.786110 H 2.318761 -0.732314 1.261444 H 3.151853 -0.090931 -0.214121 C 1.747313 2.307714 -0.420503 H 0.907900 1.360434 1.332700 H 2.591751 1.790692 1.488359 H 1.546961 3.330710 -0.107420 H 2.677076 2.304082 -0.990879 H 0.937156 1.999975 -1.079243 H 0.117218 -0.938573 1.955652 H 0.207265 -2.569240 1.264965 H -1.370969 -1.833236 1.599427 Rotational constants (GHz): 1.3228700 0.8243500 0.5932200 Vibrational harmonic frequencies (cm-1): i425.9300 48.8696 69.6835 75.6013 91.2690 132.5602 155.8311 185.8799 226.0891 231.0900 255.4541 301.4416 334.8806 380.7686 426.7907 437.7543 538.6311 656.9672 704.0628 751.9674 761.4656 819.6076 873.0494 892.7254 897.5457 930.2057 938.6070 973.1193 986.4037 1067.4283 1100.0277 1117.9332 1125.8691 1172.3206 1194.0076 1278.1223 1327.2743 1350.2637 1364.8153 1371.5818 1404.5663 1411.3794 1419.9637 1463.4273 1473.9202 1493.3083 1500.4908 1508.5340 1510.9014 1602.7853 1758.7017 2974.3434 2991.8282 3068.2049 3078.5771 3094.4869 3104.2381 3138.9308 3142.8400 3151.5429 3155.8331 3168.2583 3234.4499 Zero-point correction (Hartree): 0.185442 2-ONO2-3-hexoxyl_ts2.RRmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26516042 Electronic state : 2-A Cartesian coordinates (Angs): C 0.828273 0.985139 -0.133104 C -0.529794 1.384974 -0.713783 O 0.810485 -0.457537 -0.084112 C 1.134199 1.605125 1.207857 H 1.570124 1.285778 -0.875332 C -1.897483 0.286520 0.456815 O -0.928480 2.541424 -0.570386 H -0.837297 0.779847 -1.582336 N 2.047832 -1.075967 -0.123324 O 1.975223 -2.261081 -0.034365 O 3.018365 -0.384189 -0.240569 C -2.438818 -0.798791 -0.412830 H -1.236653 -0.015130 1.260448 H -2.558107 1.109044 0.698103 C -3.461676 -1.642044 0.359618 H -2.917995 -0.365980 -1.292634 H -1.625574 -1.438452 -0.757234 H -3.861539 -2.430820 -0.276288 H -3.000920 -2.108209 1.229940 H -4.292643 -1.027113 0.704070 H 0.424810 1.266715 1.961347 H 1.043880 2.685358 1.116287 H 2.144139 1.356253 1.524910 Rotational constants (GHz): 1.2874000 0.7195600 0.5115400 Vibrational harmonic frequencies (cm-1): i408.6819 32.8682 61.9873 78.4545 95.9184 100.8578 156.5455 161.6014 180.5907 234.7738 252.5420 261.8149 329.8017 378.4944 409.3174 431.0368 576.7473 646.7343 680.2245 751.4825 767.7343 820.6597 884.5268 898.9081 918.3169 919.4306 930.0290 985.5126 996.8215 1045.8452 1091.4232 1119.9362 1130.3521 1175.5344 1217.1259 1319.9560 1329.5266 1340.8031 1351.9223 1367.2532 1403.8695 1411.9917 1417.9483 1473.1233 1490.0711 1494.9047 1497.6707 1500.6417 1511.5331 1601.5794 1759.2788 2976.0705 3063.3200 3067.4731 3084.8346 3092.6710 3110.1981 3139.5998 3140.0836 3143.5734 3162.0569 3171.6839 3241.2318 Zero-point correction (Hartree): 0.185417 2-ONO2-3-hexoxyl_ts2.RRmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26442739 Electronic state : 2-A Cartesian coordinates (Angs): C 0.666482 0.999087 0.026771 C -0.555927 1.434772 -0.783685 O 0.896152 -0.377156 -0.336354 C 0.525886 1.184632 1.519384 H 1.495221 1.594782 -0.359053 C -2.188571 0.340689 -0.003726 O -0.983056 2.579164 -0.638569 H -0.695279 0.880219 -1.727318 N 2.190237 -0.832270 -0.166245 O 2.313797 -1.987170 -0.428381 O 3.015873 -0.049303 0.208450 C -1.962905 -1.135161 -0.017805 H -2.246617 0.840622 0.955386 H -2.877766 0.738640 -0.738636 C -3.280375 -1.865128 0.282760 H -1.586777 -1.453332 -0.991152 H -1.211873 -1.418986 0.717862 H -3.124499 -2.943135 0.278999 H -3.669924 -1.580345 1.259764 H -4.036327 -1.626245 -0.464645 H -0.160914 0.445256 1.929502 H 0.125252 2.180554 1.703430 H 1.488170 1.090240 2.016214 Rotational constants (GHz): 1.3039000 0.7204600 0.5291700 Vibrational harmonic frequencies (cm-1): i396.0483 49.0159 64.3003 86.9362 88.2821 109.9286 130.2640 172.4866 223.6214 234.0902 247.0777 274.7321 344.1580 388.9800 406.3379 439.3209 538.3283 647.5335 695.1867 749.7533 770.5553 819.8706 875.6908 895.1831 915.3765 925.0273 933.3478 986.0877 990.5611 1040.9567 1098.7867 1119.6363 1126.4736 1172.9932 1210.3345 1316.7112 1328.1941 1340.7766 1350.9417 1366.1043 1402.1639 1405.2305 1418.6694 1477.8198 1491.2683 1493.8699 1500.1338 1507.8743 1512.2542 1607.3850 1758.6231 2968.9702 3064.0717 3077.7601 3078.5039 3096.8270 3119.4342 3139.8791 3140.9375 3143.2715 3155.6950 3167.9140 3231.8323 Zero-point correction (Hartree): 0.185521 2-ONO2-3-hexoxyl_ts2.RRmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26605750 Electronic state : 2-A Cartesian coordinates (Angs): C 0.573901 0.747167 -0.124442 C -0.688139 0.542117 -0.966467 O 1.324558 -0.477432 -0.259137 C 0.316722 1.103346 1.320150 H 1.130483 1.540834 -0.625559 C -1.584490 -1.139523 -0.093799 O -1.583998 1.388727 -0.908236 H -0.516108 -0.044539 -1.882611 N 2.689998 -0.368401 -0.060055 O 3.253284 -1.414349 -0.129623 O 3.140453 0.721650 0.149201 C -2.714345 -0.694297 0.774197 H -1.851571 -1.650165 -1.011727 H -0.688338 -1.520016 0.381344 C -3.984488 -0.371072 -0.000723 H -2.908349 -1.502735 1.490109 H -2.408713 0.165978 1.372102 H -4.787907 -0.078909 0.673426 H -3.802882 0.446204 -0.696100 H -4.320391 -1.240393 -0.567530 H -0.085038 0.245425 1.857901 H -0.412737 1.911105 1.351263 H 1.232225 1.430825 1.806629 Rotational constants (GHz): 2.3483000 0.5232300 0.4885800 Vibrational harmonic frequencies (cm-1): i444.0896 50.8854 63.5354 75.9494 105.2983 118.9524 153.6271 187.0233 221.2335 237.8259 258.8975 267.8652 370.8122 384.5121 400.5193 431.9797 573.3669 643.8200 686.4068 742.8349 751.9957 819.6768 886.0376 901.6361 909.5682 930.1703 952.7844 971.8243 985.6622 1066.9196 1104.2823 1114.6627 1128.4676 1175.1648 1190.2107 1285.1128 1331.7676 1347.9106 1362.9516 1370.5611 1407.5308 1413.6106 1417.9874 1456.6687 1472.5681 1493.8604 1501.8675 1505.8192 1513.5692 1595.5661 1761.3845 2982.4567 3017.4078 3066.4292 3079.7919 3091.6667 3093.9673 3133.4547 3136.7039 3154.5353 3157.5778 3167.0174 3228.8300 Zero-point correction (Hartree): 0.185472 2-ONO2-3-hexoxyl_ts2.RRmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26538854 Electronic state : 2-A Cartesian coordinates (Angs): C 0.665276 0.844373 0.056976 C -0.505472 1.097661 -0.895482 O 1.255378 -0.392689 -0.393743 C 0.289672 0.798267 1.518540 H 1.377508 1.648442 -0.135788 C -1.725289 -0.592896 -0.639329 O -1.291497 2.015172 -0.652018 H -0.307960 0.774126 -1.930003 N 2.588783 -0.572891 -0.070924 O 3.011242 -1.629809 -0.418593 O 3.153055 0.317863 0.497621 C -2.865796 -0.217993 0.246536 H -1.962573 -0.745132 -1.685621 H -0.973966 -1.272707 -0.252784 C -3.818983 -1.407351 0.413533 H -2.501880 0.101680 1.222627 H -3.395554 0.629733 -0.185434 H -4.657831 -1.134687 1.052665 H -4.216804 -1.726173 -0.549764 H -3.310977 -2.259104 0.865692 H -0.257675 -0.117515 1.738413 H -0.350082 1.651894 1.737001 H 1.174439 0.843018 2.148673 Rotational constants (GHz): 1.8339400 0.5455700 0.4870600 Vibrational harmonic frequencies (cm-1): i420.0041 51.8127 56.6315 65.3536 86.1000 105.0570 162.1641 169.3277 221.9022 229.5742 248.5712 263.1274 338.5533 384.3115 412.0234 432.5142 567.2917 622.3031 684.7000 750.1435 759.8691 819.9540 887.2587 896.4694 913.6193 923.9018 945.7762 980.0762 986.3556 1049.1415 1097.2225 1118.0201 1128.9203 1175.0927 1212.8651 1313.3127 1330.8921 1336.8847 1349.8111 1366.4397 1404.8096 1407.8312 1418.2511 1474.4932 1491.7315 1494.6388 1501.5847 1504.0508 1516.1162 1601.9119 1760.1586 2978.0523 3062.2852 3078.5288 3088.9389 3093.7276 3121.2317 3131.5933 3138.3093 3142.2519 3156.3232 3167.4776 3225.5751 Zero-point correction (Hartree): 0.185450 2-ONO2-3-hexoxyl_ts2.RRmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26699552 Electronic state : 2-A Cartesian coordinates (Angs): C 0.633071 0.797382 -0.205818 C -0.717848 0.533401 -0.873502 O 1.262677 -0.494198 -0.083890 C 0.546893 1.524703 1.113844 H 1.204509 1.382419 -0.929324 C -1.543518 -1.025763 0.291498 O -1.585294 1.405130 -0.845360 H -0.674702 -0.196989 -1.699436 N 2.646151 -0.483088 -0.028969 O 3.111823 -1.568129 0.120250 O 3.203608 0.571632 -0.136251 C -2.954971 -1.140967 -0.174912 H -0.834884 -1.787441 -0.007301 H -1.376714 -0.611226 1.278613 C -3.903271 -0.170876 0.516005 H -2.994177 -1.002137 -1.259241 H -3.280691 -2.173267 -0.000568 H -4.921114 -0.291774 0.148964 H -3.911031 -0.344859 1.592703 H -3.591204 0.855880 0.333786 H 0.098728 0.888946 1.875265 H -0.080806 2.403736 0.982611 H 1.534377 1.835562 1.446036 Rotational constants (GHz): 2.1952400 0.5327600 0.4747600 Vibrational harmonic frequencies (cm-1): i422.2698 24.1077 55.2822 78.3767 91.1769 124.1527 140.0148 173.8771 195.2303 229.3882 263.2116 268.4722 356.4578 383.3922 400.5496 426.6509 561.3036 621.3017 685.1097 741.1190 752.5216 820.2888 884.4297 904.6343 920.9833 927.6513 948.3384 961.7844 985.1751 1065.7873 1101.9429 1113.8247 1123.0053 1174.2400 1184.5255 1280.7926 1331.2215 1350.6418 1365.7886 1370.2445 1409.5633 1414.4225 1418.0705 1459.5915 1470.7752 1489.9736 1502.2455 1503.4139 1511.5555 1614.1370 1760.7899 2964.1944 3022.3358 3060.8128 3068.0442 3085.3448 3088.5862 3134.8392 3140.1833 3153.8068 3164.7401 3171.5988 3239.0005 Zero-point correction (Hartree): 0.185067 2-ONO2-3-hexoxyl_ts2.RRmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42879849 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32212471 T1 diagnostic: 0.022882 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26846151 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29824281 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28393766 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30933308 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08585105 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06766197 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26794895 Electronic state : 2-A Cartesian coordinates (Angs): C 0.650738 0.830770 -0.240200 C -0.810426 0.644549 -0.652023 O 1.147788 -0.497610 0.021712 C 0.858121 1.765291 0.926556 H 1.159295 1.210015 -1.128940 C -1.586088 -0.620395 0.853919 O -1.577877 1.605085 -0.619598 H -0.971306 -0.190462 -1.355736 N 2.514655 -0.664409 -0.121589 O 2.877967 -1.763860 0.153727 O 3.158750 0.274078 -0.494784 C -3.063956 -0.532213 0.698028 H -1.094118 -1.537280 0.550653 H -1.141511 -0.130206 1.710382 C -3.568424 -1.018726 -0.655687 H -3.508417 -1.141159 1.495626 H -3.386886 0.493826 0.873566 H -4.655777 -1.064707 -0.670285 H -3.254122 -0.336976 -1.445133 H -3.186201 -2.015493 -0.881163 H 0.455198 1.336268 1.842213 H 0.332577 2.695514 0.721105 H 1.915871 1.974326 1.066824 Rotational constants (GHz): 1.9381100 0.5630600 0.4905200 Vibrational harmonic frequencies (cm-1): i407.0322 48.2313 59.9158 77.3682 94.0136 108.2426 139.6969 178.3277 193.1701 234.9514 260.2725 285.0213 370.8557 383.7886 408.3519 426.4379 562.7419 624.7089 685.7046 741.9160 754.0821 820.5264 885.2742 895.1094 919.6018 926.1886 934.0926 960.8348 985.9089 1065.6927 1103.3254 1114.0202 1121.9688 1175.1841 1194.9613 1282.5017 1332.5714 1353.3170 1367.2635 1376.5541 1409.1300 1413.4317 1417.7606 1458.8170 1470.0086 1489.4640 1499.9213 1501.2380 1517.2070 1619.3341 1760.7296 2962.5389 3012.4413 3063.5453 3084.0295 3087.7843 3106.6498 3135.4759 3139.7155 3146.6528 3164.0445 3171.3408 3238.5178 Zero-point correction (Hartree): 0.185266 2-ONO2-3-hexoxyl_ts2.RRmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26680435 Electronic state : 2-A Cartesian coordinates (Angs): C 0.801600 0.883290 -0.094344 C -0.571009 0.978759 -0.761756 O 1.157854 -0.513096 -0.159410 C 0.848982 1.422038 1.315332 H 1.482214 1.435990 -0.744422 C -1.771565 -0.311024 0.420925 O -1.203780 2.029745 -0.698650 H -0.716029 0.268523 -1.593705 N 2.513499 -0.787516 -0.121503 O 2.750408 -1.953920 -0.127522 O 3.272358 0.138798 -0.090820 C -3.000099 -0.505710 -0.400174 H -1.080416 -1.139370 0.527576 H -1.860844 0.334297 1.286265 C -4.075153 -1.258003 0.393944 H -3.383726 0.468311 -0.706377 H -2.760857 -1.064980 -1.305851 H -4.969571 -1.395825 -0.212181 H -3.718852 -2.240378 0.702908 H -4.353854 -0.702762 1.289162 H 0.320302 0.752930 1.992580 H 0.359900 2.394592 1.328120 H 1.875987 1.532965 1.654098 Rotational constants (GHz): 1.7478900 0.5386800 0.4567100 Vibrational harmonic frequencies (cm-1): i393.3946 40.0101 44.7956 61.4891 83.1175 93.4249 125.0364 168.2595 212.0572 225.3821 245.6846 259.7549 333.2067 382.4307 403.9626 431.9593 554.8153 622.1399 684.1274 750.4020 761.4073 819.9895 888.1592 893.1978 915.3298 924.5546 928.4323 967.4532 986.2444 1050.6501 1096.1413 1118.5535 1126.7483 1173.1679 1214.9390 1316.7507 1327.6839 1341.8097 1349.0205 1366.3164 1404.2876 1406.5769 1417.1489 1477.0743 1491.4805 1494.8646 1500.7443 1505.6634 1512.5802 1622.0181 1760.5447 2968.0435 3063.8391 3068.9411 3081.3141 3091.1720 3109.9256 3133.1545 3139.3392 3140.4231 3159.4802 3169.1958 3234.4657 Zero-point correction (Hartree): 0.185080 2-ONO2-3-hexoxyl_ts2.RRmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25638909 Electronic state : 2-A Cartesian coordinates (Angs): C 0.973451 1.111456 -0.550334 C -0.531636 1.393959 -0.556865 O 1.265156 -0.250181 -0.964965 C 1.735373 1.682126 0.627606 H 1.322646 1.626331 -1.449996 C -1.432004 0.230656 0.976575 O -0.909513 2.522685 -0.245170 H -1.099502 0.771543 -1.269859 N 1.400527 -1.254278 -0.033190 O 1.604398 -2.316274 -0.532972 O 1.308070 -0.982094 1.130320 C -1.851200 -1.078662 0.390360 H -0.598841 0.245927 1.663862 H -2.214573 0.946941 1.190723 C -3.163717 -0.995902 -0.379288 H -1.068510 -1.489054 -0.253005 H -1.946556 -1.797112 1.213117 H -3.439041 -1.964405 -0.792402 H -3.970111 -0.662022 0.273436 H -3.092828 -0.286575 -1.204592 H 1.307469 1.401096 1.583214 H 1.692891 2.765133 0.536187 H 2.776775 1.367260 0.595616 Rotational constants (GHz): 1.1849500 0.9657900 0.6442900 Vibrational harmonic frequencies (cm-1): i414.3233 48.7129 64.0642 70.0947 94.9373 117.7212 152.0623 200.3455 207.1049 242.6381 279.4314 281.1489 335.3155 382.6787 395.9458 437.0843 546.1707 644.0913 672.6351 745.9090 765.9195 816.4830 836.1574 873.4792 900.5263 928.6745 949.3282 977.8336 1002.1356 1041.9328 1087.4869 1110.7899 1141.0433 1184.0099 1190.0579 1284.0682 1330.9507 1348.6325 1373.0939 1373.6575 1411.6697 1417.3602 1420.6950 1461.3786 1471.3073 1489.1814 1501.3228 1502.4775 1507.0617 1606.7034 1751.5555 2964.2380 3024.8572 3062.6950 3065.6972 3076.9372 3094.0025 3130.7938 3146.8574 3158.6441 3164.5280 3194.0595 3260.0400 Zero-point correction (Hartree): 0.185257 2-ONO2-3-hexoxyl_ts2.RRmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25660051 Electronic state : 2-A Cartesian coordinates (Angs): C 1.650712 -0.020492 -0.305821 C 1.025867 1.333242 -0.656391 O 0.869116 -1.128949 -0.826972 C 2.200867 -0.132399 1.100852 H 2.495305 -0.086926 -0.997672 C -0.821488 1.502509 0.392054 O 1.602865 2.350225 -0.275567 H 0.416232 1.324809 -1.576396 N -0.090439 -1.736646 -0.050487 O -0.656580 -2.612874 -0.625924 O -0.259741 -1.350206 1.071682 C -1.908661 0.935116 -0.462333 H -0.540927 0.953214 1.280295 H -0.777040 2.578443 0.491787 C -3.187014 0.737946 0.361920 H -2.105494 1.603042 -1.301666 H -1.619227 -0.025319 -0.892277 H -3.988579 0.348403 -0.264198 H -3.009460 0.030593 1.171519 H -3.519010 1.679994 0.797370 H 1.478680 0.148760 1.858986 H 3.048314 0.546395 1.164107 H 2.547311 -1.145994 1.294116 Rotational constants (GHz): 1.1316900 1.0245200 0.6481700 Vibrational harmonic frequencies (cm-1): i375.7836 33.4637 52.3989 65.9339 108.4072 127.1128 174.5866 208.7448 214.3511 243.1891 276.8115 293.4762 323.6410 381.4953 397.6186 436.3285 547.3152 629.8613 672.8034 761.6399 768.5637 816.2913 834.7606 874.4830 917.3524 921.3240 929.5315 987.6057 1001.8456 1041.9682 1065.4856 1121.2062 1140.3253 1189.4259 1208.9867 1305.2678 1330.2100 1337.7037 1350.7148 1371.7782 1403.9029 1412.3706 1418.7000 1474.2280 1488.6654 1496.9563 1500.1497 1504.9681 1516.1898 1610.4372 1748.9149 2963.2356 3063.2231 3064.3497 3074.5014 3093.0177 3107.5000 3140.3050 3142.6237 3160.6091 3164.0557 3191.8704 3257.5744 Zero-point correction (Hartree): 0.185585 2-ONO2-3-hexoxyl_ts2.RRmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25822438 Electronic state : 2-A Cartesian coordinates (Angs): C 0.752388 1.282642 -0.309471 C -0.622987 0.883170 -0.845383 O 1.775592 0.346175 -0.735279 C 0.764622 1.767228 1.125712 H 1.033789 2.125653 -0.947494 C -1.097505 -1.008582 0.005744 O -1.597756 1.565698 -0.534858 H -0.590506 0.340223 -1.806274 N 2.119663 -0.724573 0.063565 O 2.925360 -1.435439 -0.450244 O 1.611326 -0.826859 1.143447 C -2.522821 -1.226083 -0.374094 H -0.342108 -1.585169 -0.515998 H -0.872778 -0.792216 1.042052 C -3.509213 -0.605372 0.605640 H -2.697835 -0.840810 -1.382991 H -2.689299 -2.307492 -0.440761 H -4.536121 -0.789366 0.294195 H -3.377725 -1.030431 1.601294 H -3.355070 0.470411 0.665101 H 0.269113 1.080935 1.803264 H 0.231922 2.715367 1.144974 H 1.785889 1.930294 1.464268 Rotational constants (GHz): 1.6478800 0.6839800 0.5781300 Vibrational harmonic frequencies (cm-1): i411.7208 29.9380 58.5028 68.2447 109.7892 139.5537 145.7758 192.1110 212.0612 246.3039 263.6030 282.5006 342.7635 386.7785 408.9261 436.3510 550.0987 610.6659 672.4506 741.5016 765.4928 813.9155 839.2369 907.8737 913.2341 926.3359 958.2468 961.7398 1000.6081 1043.1296 1093.1681 1111.3787 1141.2821 1187.5418 1190.5883 1281.6052 1332.3315 1354.0775 1372.0863 1372.3106 1411.6916 1414.7958 1418.1718 1459.1789 1470.3532 1488.8035 1498.8988 1502.7181 1512.0882 1615.7404 1754.1654 2956.5152 3025.1742 3059.5173 3059.9841 3068.6989 3093.7162 3134.3346 3136.6564 3154.5915 3165.0806 3191.2284 3239.9544 Zero-point correction (Hartree): 0.185206 2-ONO2-3-hexoxyl_ts2.RRmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25774958 Electronic state : 2-A Cartesian coordinates (Angs): C 1.114957 1.212046 -0.283568 C -0.353997 1.280162 -0.703424 O 1.756118 0.015548 -0.795567 C 1.389837 1.623453 1.148221 H 1.597616 1.943108 -0.939017 C -1.335836 -0.410543 0.140773 O -1.047247 2.202263 -0.280642 H -0.565733 0.801855 -1.676349 N 1.797251 -1.132917 -0.032841 O 2.296157 -2.046619 -0.611716 O 1.360223 -1.102193 1.082134 C -2.765130 -0.179453 -0.208397 H -0.818271 -1.207426 -0.383052 H -1.034449 -0.273451 1.171044 C -3.635551 -1.342730 0.282675 H -3.100918 0.755985 0.235977 H -2.872832 -0.076961 -1.290238 H -4.680496 -1.168066 0.029702 H -3.327955 -2.283680 -0.173004 H -3.561889 -1.452988 1.364243 H 0.753684 1.109054 1.859698 H 1.190448 2.690492 1.216635 H 2.432340 1.442904 1.402890 Rotational constants (GHz): 1.3480900 0.7308300 0.5530500 Vibrational harmonic frequencies (cm-1): i380.1073 29.6531 53.4060 72.2048 93.4250 109.3950 113.4590 197.9128 215.7244 243.5199 254.4948 290.3936 330.6076 382.0132 398.4612 435.1384 546.6578 603.2872 671.2737 761.3532 765.3786 815.0938 838.3718 897.1204 919.0584 925.5094 932.3017 963.7506 1000.9714 1040.7743 1065.3784 1127.2428 1141.7107 1190.0430 1213.6004 1316.1572 1331.0642 1338.7862 1354.8875 1372.3212 1405.1168 1411.8491 1419.2342 1467.4034 1487.9135 1492.5201 1501.1182 1502.8645 1512.1406 1621.3377 1753.5015 2951.6323 3062.2129 3064.2187 3068.5363 3094.3489 3120.2615 3131.0856 3140.3401 3142.4031 3165.3760 3192.9504 3237.7413 Zero-point correction (Hartree): 0.185210 2-ONO2-3-hexoxyl_ts2.RRmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26520284 Electronic state : 2-A Cartesian coordinates (Angs): C -1.127426 -0.937169 0.009851 C -1.209502 0.370019 0.804687 O 0.135499 -1.073636 -0.677990 C -2.189298 -1.068764 -1.055786 H -1.210828 -1.747758 0.735162 C -0.588343 1.883235 -0.515360 O -2.321339 0.780362 1.146493 H -0.317147 0.614823 1.400724 N 1.231908 -1.335117 0.115179 O 2.258429 -1.319416 -0.490011 O 1.048525 -1.543063 1.282395 C 0.873718 1.886653 -0.825423 H -1.273571 1.646977 -1.319614 H -0.945652 2.664348 0.144764 C 1.785330 2.001894 0.392672 H 1.147785 1.025679 -1.432913 H 1.036630 2.765750 -1.464667 H 2.816691 2.162994 0.085193 H 1.483485 2.836813 1.026336 H 1.768261 1.099188 1.003874 H -2.018040 -0.361134 -1.864786 H -3.154747 -0.855994 -0.603458 H -2.192014 -2.075046 -1.467812 Rotational constants (GHz): 1.1963400 1.0042600 0.7147700 Vibrational harmonic frequencies (cm-1): i436.0561 31.7428 76.6321 87.6662 104.7796 138.3677 183.5471 199.3675 217.5253 232.8784 275.9292 293.3330 323.0707 385.8327 415.3478 436.3089 546.5527 662.1648 680.2684 750.0053 773.4346 820.5670 857.0742 882.1572 892.2610 930.3559 940.4240 976.7975 1002.8714 1053.6555 1092.4136 1113.1544 1123.1496 1195.7561 1198.0573 1279.5872 1336.4670 1340.3878 1371.6332 1376.9578 1408.8617 1415.1895 1420.7615 1469.9645 1476.6036 1491.7675 1502.8521 1503.8354 1508.3662 1593.2295 1749.0954 2996.1982 3000.3978 3066.2780 3087.4319 3096.6539 3117.5609 3135.3703 3143.2188 3147.1844 3162.9848 3177.0482 3236.0766 Zero-point correction (Hartree): 0.185683 2-ONO2-3-hexoxyl_ts2.RRmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26324173 Electronic state : 2-A Cartesian coordinates (Angs): C 1.224597 -0.771099 0.233059 C 1.416362 0.365859 -0.780418 O -0.147489 -0.888699 0.679118 C 2.051234 -0.603472 1.485596 H 1.491495 -1.696648 -0.278588 C 0.249963 1.904931 -0.005814 O 2.535227 0.880411 -0.876435 H 0.740873 0.340479 -1.648442 N -1.025869 -1.471877 -0.208984 O -2.141896 -1.522661 0.205081 O -0.596087 -1.845975 -1.264601 C -1.171355 1.793545 -0.480993 H 0.433547 1.684186 1.038899 H 0.864433 2.699316 -0.404936 C -2.167206 1.815608 0.677788 H -1.379922 2.605818 -1.178524 H -1.322030 0.877524 -1.059800 H -3.188436 1.723711 0.311396 H -1.977181 0.985697 1.357734 H -2.087360 2.746548 1.238767 H 1.753913 0.285298 2.039042 H 3.093246 -0.492393 1.198150 H 1.938890 -1.473244 2.128593 Rotational constants (GHz): 1.2011000 0.9726000 0.7001300 Vibrational harmonic frequencies (cm-1): i448.2364 48.0055 66.0850 88.1032 111.8328 131.6436 177.8870 184.0002 220.7740 234.4542 282.6210 301.8983 321.2379 370.7153 389.6935 429.3485 567.3668 638.6457 668.6186 751.1161 771.2373 821.0162 857.9164 878.5483 924.3101 932.7483 966.8185 988.7112 1006.6805 1053.1653 1082.2282 1111.0417 1126.1441 1179.4065 1195.4028 1286.7370 1336.1478 1339.1386 1355.7920 1377.6614 1409.7310 1414.4921 1418.2578 1474.5409 1490.4596 1492.9629 1497.7213 1501.8636 1508.7098 1582.5141 1750.3492 3003.0524 3053.3455 3068.1400 3088.5963 3091.1053 3098.7150 3139.4164 3148.0913 3149.4742 3163.7713 3178.9334 3247.0366 Zero-point correction (Hartree): 0.185776 2-ONO2-3-hexoxyl_ts2.RRmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26483667 Electronic state : 2-A Cartesian coordinates (Angs): C -1.308965 -0.772458 0.167793 C -0.233459 -1.263167 -0.806531 O -0.970189 0.519596 0.721044 C -1.534068 -1.694483 1.342017 H -2.227782 -0.663593 -0.409451 C 1.558526 -0.894642 0.239987 O -0.164182 -2.467514 -1.060884 H 0.098553 -0.514641 -1.543069 N -1.156232 1.602314 -0.116399 O -0.809621 2.632047 0.372324 O -1.626247 1.403130 -1.201047 C 2.170676 0.346322 -0.320752 H 1.160707 -0.832478 1.245426 H 2.037735 -1.834939 0.000510 C 3.510391 0.637626 0.368454 H 2.334439 0.231430 -1.393376 H 1.504901 1.198674 -0.176569 H 3.960854 1.539666 -0.043388 H 3.371060 0.785070 1.438831 H 4.207005 -0.188108 0.226847 H -0.652627 -1.750068 1.977636 H -1.741093 -2.689912 0.957077 H -2.376824 -1.350562 1.937000 Rotational constants (GHz): 1.0609800 0.9239400 0.6162700 Vibrational harmonic frequencies (cm-1): i412.0774 45.9653 47.7220 66.3371 81.1430 101.9394 160.1828 178.1197 198.4652 234.3508 249.9458 272.2010 320.1019 389.3485 398.6088 432.9934 573.4213 644.5802 668.6211 748.8035 764.3196 818.5555 871.1633 894.2740 919.0709 921.8367 930.7249 987.1318 1006.0871 1043.8525 1075.9064 1120.3731 1129.0376 1196.5558 1215.8462 1320.2427 1334.3618 1338.9196 1343.0560 1379.0970 1403.8794 1410.5856 1417.4727 1470.1499 1491.0599 1491.8346 1499.4161 1500.2635 1509.7545 1597.1705 1752.9252 2991.6347 3064.4152 3067.9427 3088.5622 3100.9142 3107.7838 3141.3457 3141.5337 3146.1015 3165.0628 3175.6200 3244.0196 Zero-point correction (Hartree): 0.185449 2-ONO2-3-hexoxyl_ts2.RRmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26572758 Electronic state : 2-A Cartesian coordinates (Angs): C -0.596532 0.986092 -0.002451 C 0.384285 0.215123 0.886799 O -1.479844 0.086964 -0.705638 C 0.058798 1.845497 -1.058358 H -1.195370 1.600741 0.669655 C 1.374047 -1.033756 -0.472163 O 1.307307 0.834089 1.424622 H -0.041348 -0.684244 1.359025 N -2.508804 -0.458240 0.044598 O -3.188861 -1.209399 -0.579030 O -2.603610 -0.126280 1.192440 C 2.712101 -0.452220 -0.789014 H 1.371895 -1.935055 0.129853 H 0.604397 -1.007330 -1.234782 C 3.758645 -0.724622 0.282871 H 3.034037 -0.883756 -1.745020 H 2.621857 0.621280 -0.962033 H 4.722951 -0.305301 0.000768 H 3.452070 -0.280846 1.228194 H 3.888267 -1.797690 0.429524 H 0.508479 1.232816 -1.837613 H 0.836847 2.437208 -0.579800 H -0.670453 2.510184 -1.515216 Rotational constants (GHz): 1.9698900 0.5656100 0.5507400 Vibrational harmonic frequencies (cm-1): i447.3314 48.5402 68.0353 75.2444 96.8756 120.7436 174.0839 194.6740 221.5921 257.7959 265.2400 273.4715 356.2784 385.5140 400.3354 434.4014 573.3250 648.0947 674.0886 744.7042 749.4201 818.3582 877.6169 902.1576 910.1274 930.5835 954.5216 971.4563 994.0476 1059.9940 1097.1722 1113.8715 1129.2853 1191.0358 1197.7487 1285.0427 1335.9523 1338.7732 1367.4737 1376.2699 1407.3367 1414.6928 1416.0794 1456.4245 1473.6315 1495.3937 1503.1256 1506.8035 1513.7935 1593.5554 1759.5225 2984.2536 3016.3707 3066.4561 3083.2976 3096.7288 3105.0321 3131.5781 3136.6122 3155.6230 3162.1971 3167.3940 3225.1204 Zero-point correction (Hartree): 0.185636 2-ONO2-3-hexoxyl_ts2.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26505495 Electronic state : 2-A Cartesian coordinates (Angs): C 0.671988 0.894561 0.470246 C -0.166693 0.857553 -0.810180 O 1.342283 -0.365735 0.684784 C -0.118516 1.170064 1.727911 H 1.427284 1.665539 0.318046 C -1.499673 -0.728066 -0.474057 O -0.930809 1.794053 -1.054475 H 0.278079 0.265125 -1.625789 N 2.458378 -0.597585 -0.101613 O 2.954674 -1.660043 0.100246 O 2.794720 0.261712 -0.866745 C -2.819428 -0.161909 -0.068539 H -1.453071 -1.157063 -1.468110 H -0.916927 -1.264819 0.267166 C -3.846317 -1.286684 0.108774 H -2.726187 0.400388 0.859980 H -3.159230 0.539310 -0.829448 H -4.813669 -0.875976 0.395240 H -3.976395 -1.844778 -0.818282 H -3.533148 -1.988085 0.882069 H -0.724329 0.308125 2.001421 H -0.773460 2.018472 1.538437 H 0.547298 1.403837 2.555156 Rotational constants (GHz): 1.7248700 0.5749600 0.5275700 Vibrational harmonic frequencies (cm-1): i425.8486 45.1373 53.5586 71.3226 85.3358 103.9888 166.4562 189.8719 219.1324 248.0643 257.2328 275.7033 331.4703 384.0336 407.8435 433.7263 564.0100 637.0203 674.7945 749.1952 758.6318 818.2343 878.9845 897.0968 913.7821 926.4981 949.9825 977.1647 998.0088 1047.7303 1083.2621 1119.4294 1128.1685 1197.6772 1213.6447 1314.6594 1334.1589 1338.6570 1339.7490 1375.1148 1404.5942 1408.5468 1416.0645 1478.1159 1492.6370 1495.1787 1500.6584 1504.4191 1516.3436 1599.3582 1758.9642 2977.7583 3062.3373 3082.9649 3089.6205 3104.9741 3121.2446 3127.9186 3138.7196 3142.2930 3162.5297 3167.0137 3221.3695 Zero-point correction (Hartree): 0.185630 2-ONO2-3-hexoxyl_ts2.RRmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26682464 Electronic state : 2-A Cartesian coordinates (Angs): C -0.765555 1.130330 0.118252 C 0.536293 0.562170 0.688293 O -1.491913 0.129171 -0.625422 C -0.563110 2.296361 -0.821277 H -1.370886 1.430416 0.973619 C 1.538506 -0.095462 -1.060092 O 1.347681 1.333949 1.199319 H 0.487846 -0.496706 0.996005 N -2.161383 -0.815919 0.133248 O -2.717915 -1.632883 -0.529304 O -2.114747 -0.713454 1.326753 C 2.354463 -1.275017 -0.653513 H 0.664461 -0.276079 -1.674937 H 2.068383 0.827286 -1.263983 C 3.406527 -0.966138 0.406015 H 1.699609 -2.084413 -0.323562 H 2.849723 -1.649633 -1.559088 H 4.022682 -1.841508 0.603313 H 4.057260 -0.156489 0.074928 H 2.942532 -0.647194 1.337642 H -0.101615 1.972003 -1.751958 H 0.095085 3.011950 -0.332897 H -1.512982 2.774073 -1.048662 Rotational constants (GHz): 1.4538100 0.6814000 0.5837200 Vibrational harmonic frequencies (cm-1): i423.6729 32.5342 65.7919 67.6734 97.5727 106.7849 168.5174 195.4543 205.2584 244.0137 264.7747 277.2380 340.1691 389.2119 416.2667 435.4443 560.1351 639.0853 675.3515 748.5588 759.0465 818.6461 879.7724 886.5714 912.0848 928.9791 938.7066 963.4695 995.3214 1059.5274 1093.9003 1111.8750 1126.0221 1195.2620 1200.8622 1278.9604 1333.2104 1336.3980 1371.8795 1376.1630 1408.3956 1414.6018 1422.2544 1468.4322 1474.9709 1493.7141 1500.7241 1503.3878 1506.3062 1607.7264 1758.2487 2966.9583 3004.9558 3069.7658 3076.3105 3086.1492 3103.7872 3132.4783 3139.5984 3153.3827 3164.9430 3170.7400 3233.5688 Zero-point correction (Hartree): 0.185347 2-ONO2-3-hexoxyl_ts2.RRmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26651073 Electronic state : 2-A Cartesian coordinates (Angs): C -0.927729 1.086484 -0.123865 C 0.250615 0.786454 0.804677 O -1.420491 -0.123352 -0.737238 C -0.599471 2.032140 -1.256023 H -1.715692 1.501372 0.504578 C 1.672964 -0.072147 -0.508639 O 0.887818 1.716874 1.293787 H 0.206839 -0.197013 1.303313 N -2.188825 -0.939507 0.075733 O -2.546826 -1.933967 -0.471170 O -2.405891 -0.572081 1.195998 C 2.648753 -0.734105 0.403460 H 1.006904 -0.692565 -1.098754 H 1.999206 0.842459 -0.988441 C 3.878908 -1.223000 -0.370785 H 2.957276 -0.022761 1.171014 H 2.178290 -1.578994 0.908355 H 4.586855 -1.703344 0.303323 H 3.597981 -1.943392 -1.138666 H 4.385140 -0.389957 -0.857740 H 0.020276 1.540590 -2.003265 H -0.053938 2.878304 -0.842463 H -1.508482 2.387104 -1.735360 Rotational constants (GHz): 1.4032200 0.6236700 0.5330800 Vibrational harmonic frequencies (cm-1): i407.0941 38.1663 64.5733 66.4632 82.4653 98.5178 129.8293 187.9236 207.9097 249.4807 254.5446 268.3978 329.9247 389.0648 404.2889 436.0385 549.1282 627.2391 677.7361 748.7573 766.3239 818.7490 887.0686 888.7557 919.5281 926.7583 929.2316 968.1689 996.4945 1050.9651 1082.6643 1119.5905 1127.2895 1196.2054 1216.2681 1319.3633 1333.8159 1337.1710 1345.8319 1378.0607 1404.7556 1408.1121 1415.7289 1478.7363 1492.5892 1494.9225 1501.6432 1508.7535 1512.8384 1618.2372 1758.7114 2966.9045 3063.3067 3068.5319 3085.2529 3106.9555 3108.5864 3129.0285 3138.3970 3139.8305 3165.4358 3168.1898 3230.2354 Zero-point correction (Hartree): 0.185407 2-ONO2-3-hexoxyl_ts2.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26054557 Electronic state : 2-A Cartesian coordinates (Angs): C 0.307306 0.601651 -0.190768 C -0.792051 0.901935 0.845150 O 1.440882 0.237121 0.625995 C 0.649487 1.805633 -1.041274 H 0.026504 -0.263784 -0.785943 C -2.492667 0.754569 -0.398364 O -1.057774 0.094992 1.734397 H -0.995053 1.977131 0.986014 N 2.409159 -0.512711 -0.012163 O 3.349589 -0.744527 0.678214 O 2.208765 -0.841951 -1.149286 C -3.144661 -0.553270 -0.107359 H -2.995378 1.645965 -0.044859 H -2.008870 0.862420 -1.363559 C -2.323711 -1.766984 -0.523983 H -3.385756 -0.606689 0.954365 H -4.102513 -0.553162 -0.643232 H -2.902415 -2.681789 -0.410100 H -2.016298 -1.694595 -1.569043 H -1.434551 -1.854237 0.098748 H 0.990437 2.620561 -0.402731 H -0.225591 2.147221 -1.592595 H 1.431459 1.563643 -1.756894 Rotational constants (GHz): 1.7744700 0.5991500 0.5728200 Vibrational harmonic frequencies (cm-1): i444.4636 28.9134 61.8262 85.5753 93.9013 136.1439 160.9465 194.7330 209.0623 240.3299 245.7868 284.6998 338.2898 388.7298 419.9783 472.2316 565.9430 611.7224 650.8960 744.8008 758.8127 818.7964 877.9430 897.0491 913.5465 934.5137 944.1402 963.8700 974.0200 1083.4389 1106.0526 1117.4877 1141.9725 1160.7395 1196.4337 1283.5433 1318.4104 1359.9682 1374.8669 1387.8246 1411.8902 1414.8222 1418.7746 1457.1842 1468.3716 1489.5435 1501.2245 1503.4441 1517.2635 1592.3635 1755.8716 2961.1476 3013.0670 3059.9285 3075.6304 3106.1673 3128.5643 3133.2647 3135.9561 3149.1865 3150.9901 3165.9764 3226.7204 Zero-point correction (Hartree): 0.185409 2-ONO2-3-hexoxyl_ts2.RRpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26158285 Electronic state : 2-A Cartesian coordinates (Angs): C 0.263064 0.308342 -0.309744 C -0.691123 1.166684 0.532779 O 1.532405 0.562819 0.337635 C 0.346315 0.700682 -1.768737 H 0.010942 -0.739823 -0.165167 C -2.560269 0.741575 -0.458365 O -0.936685 0.856178 1.692967 H -0.804615 2.208519 0.187881 N 2.501976 -0.402034 0.134140 O 3.545331 -0.126087 0.633752 O 2.200306 -1.377150 -0.496717 C -2.726634 -0.730681 -0.617337 H -3.147558 1.223308 0.313125 H -2.403318 1.339281 -1.348506 C -2.791201 -1.496414 0.699508 H -3.664378 -0.883014 -1.169616 H -1.948209 -1.138741 -1.266580 H -2.996831 -2.550401 0.521808 H -1.857178 -1.408346 1.251577 H -3.581630 -1.096302 1.334647 H 0.459650 1.781371 -1.861849 H -0.550049 0.394133 -2.303907 H 1.197578 0.217042 -2.242121 Rotational constants (GHz): 1.8557500 0.5776800 0.5677800 Vibrational harmonic frequencies (cm-1): i389.2931 38.0178 69.4498 91.3382 106.2602 119.9050 140.6709 191.5285 217.2813 231.7999 253.4973 295.4101 354.8332 393.9751 427.2071 444.3752 550.3388 618.1389 636.5469 747.6858 757.6019 817.6049 869.5442 891.3815 902.0710 925.6500 938.1293 970.7576 971.7924 1083.1748 1102.6309 1113.4002 1143.5136 1161.3458 1196.2689 1275.1491 1315.4490 1358.7425 1371.4430 1386.7370 1410.8804 1419.4140 1424.3798 1470.3411 1475.9036 1491.7103 1500.0232 1505.5260 1509.0901 1611.8814 1758.5438 2967.6432 2996.2600 3070.0895 3074.3380 3075.4559 3135.6483 3138.8402 3140.7782 3153.6075 3153.8783 3164.3830 3233.1203 Zero-point correction (Hartree): 0.185357 2-ONO2-3-hexoxyl_ts2.RRpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26105958 Electronic state : 2-A Cartesian coordinates (Angs): C -0.392979 0.003127 0.293926 C 0.454175 1.282732 0.341413 O -1.727947 0.555682 0.190771 C -0.298095 -0.879013 1.520021 H -0.168018 -0.524906 -0.629440 C 2.414341 0.450852 0.621124 O 0.634376 1.936262 -0.679508 H 0.538203 1.745805 1.339548 N -2.680295 -0.297855 -0.335901 O -3.772115 0.173697 -0.348415 O -2.318846 -1.378326 -0.711681 C 2.640631 -0.493730 -0.509204 H 2.905039 1.413626 0.558136 H 2.323178 0.053318 1.625395 C 4.119341 -0.896216 -0.592708 H 2.031567 -1.391383 -0.388859 H 2.339950 -0.013865 -1.441942 H 4.279003 -1.584704 -1.421350 H 4.748099 -0.020787 -0.750871 H 4.445097 -1.386012 0.324632 H -0.340141 -0.274220 2.426740 H 0.631156 -1.445175 1.516238 H -1.119290 -1.591756 1.536308 Rotational constants (GHz): 2.1096700 0.5067800 0.4713400 Vibrational harmonic frequencies (cm-1): i377.1899 36.9236 62.7799 84.2314 93.7088 116.5451 137.0441 166.8008 221.1631 235.1947 251.9247 275.5387 353.4283 389.5183 418.6590 445.8594 545.0746 615.1178 637.6265 747.9883 765.7845 817.8069 863.7562 903.3275 910.2070 922.8144 928.9394 969.9156 986.5864 1055.0706 1102.6829 1121.8559 1141.3972 1162.9963 1214.2727 1313.6819 1318.4135 1341.9865 1358.4878 1383.3950 1405.0762 1410.9729 1422.4006 1476.6148 1489.9924 1495.8056 1501.3934 1506.9357 1512.8223 1617.1748 1758.6066 2964.5560 3063.5361 3066.8014 3074.5983 3107.0394 3137.4201 3139.4034 3140.4672 3143.1695 3154.1880 3165.2371 3235.1976 Zero-point correction (Hartree): 0.185461 2-ONO2-3-hexoxyl_ts2.RRpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26166420 Electronic state : 2-A Cartesian coordinates (Angs): C -0.513745 0.403311 0.013608 C 0.667593 -0.229134 -0.734817 O -1.630560 -0.318655 -0.560910 C -0.697853 1.888892 -0.209954 H -0.436430 0.137545 1.065342 C 2.265304 0.972468 0.042454 O 1.029708 -1.368198 -0.461434 H 0.875991 0.205190 -1.728410 N -2.781266 -0.333964 0.205977 O -3.689907 -0.884415 -0.328810 O -2.741954 0.185356 1.286677 C 3.504781 0.191397 -0.229119 H 2.072965 1.850268 -0.562120 H 1.920567 1.034098 1.069420 C 3.798930 -0.865068 0.826644 H 3.432608 -0.270045 -1.217765 H 4.338485 0.900583 -0.294426 H 4.715521 -1.403626 0.592526 H 3.920599 -0.403600 1.807396 H 2.982924 -1.583245 0.880371 H -0.590713 2.128455 -1.268756 H 0.034417 2.459160 0.357284 H -1.686434 2.199068 0.120228 Rotational constants (GHz): 2.4760500 0.4786800 0.4482100 Vibrational harmonic frequencies (cm-1): i402.9101 29.9489 61.0888 83.1219 97.3328 128.0169 134.0603 174.2930 222.7518 234.7247 256.0488 271.0778 365.0507 394.9568 398.9840 451.4966 544.4284 605.0780 629.2396 737.1348 749.0516 817.4877 897.2965 898.1497 910.3764 927.4535 952.9030 954.5578 970.5998 1080.7813 1106.0042 1109.2469 1142.8762 1163.7390 1187.6989 1280.1366 1315.5065 1355.3724 1369.0733 1384.9923 1411.2802 1414.9855 1422.4606 1455.8539 1470.3020 1492.0743 1501.6739 1508.2473 1512.3420 1616.3362 1758.5682 2960.8721 3021.6374 3064.0925 3069.8075 3074.4365 3124.8396 3135.1000 3136.0443 3153.5489 3154.3782 3166.4196 3226.3261 Zero-point correction (Hartree): 0.185087 2-ONO2-3-hexoxyl_ts2.RRpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26287107 Electronic state : 2-A Cartesian coordinates (Angs): C 0.532475 0.390140 -0.050627 C -0.722612 -0.454160 0.205852 O 1.572458 -0.502476 0.419143 C 0.595813 1.694855 0.713921 H 0.648948 0.519373 -1.124158 C -2.232606 0.961572 -0.369580 O -0.988874 -1.402391 -0.523509 H -1.109128 -0.405949 1.239638 N 2.836413 -0.253555 -0.083503 O 3.668751 -0.969425 0.374152 O 2.954428 0.619941 -0.897282 C -3.443553 0.133107 -0.615440 H -2.219313 1.583936 0.518538 H -1.710543 1.367737 -1.228122 C -3.944068 -0.593478 0.627395 H -4.226475 0.803944 -0.991358 H -3.236296 -0.580723 -1.412507 H -4.892947 -1.088778 0.430575 H -3.228053 -1.354679 0.934737 H -4.093139 0.102026 1.454841 H 0.298875 1.539770 1.752013 H -0.060966 2.437318 0.266002 H 1.607352 2.093500 0.695157 Rotational constants (GHz): 2.6933900 0.4726600 0.4401800 Vibrational harmonic frequencies (cm-1): i383.3411 38.0666 69.6253 74.5580 105.2593 116.6253 135.0123 193.4520 223.9214 232.8249 259.9072 278.4760 375.8903 397.4822 407.9206 452.4256 544.0864 606.9482 629.6399 743.5056 750.3917 817.6897 882.4652 898.2402 916.0537 925.4855 935.5422 955.9488 971.5978 1080.6622 1106.0733 1111.9984 1142.8510 1162.6164 1199.0234 1282.4439 1313.1249 1353.5137 1373.0756 1387.0256 1410.6820 1413.4961 1421.8904 1458.7974 1470.9291 1491.7471 1500.1035 1508.7920 1516.4574 1621.7937 1758.5136 2956.2059 3014.4948 3063.6036 3074.5868 3107.3732 3125.1339 3134.5936 3135.8295 3148.6693 3154.3929 3166.4468 3225.5981 Zero-point correction (Hartree): 0.185287 2-ONO2-3-hexoxyl_ts2.RRpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26099294 Electronic state : 2-A Cartesian coordinates (Angs): C -0.587039 0.295867 -0.004959 C 0.533370 -0.649989 -0.459229 O -1.760494 -0.429395 -0.448068 C -0.568626 1.671668 -0.635313 H -0.590922 0.325886 1.082073 C 2.249459 0.537777 0.051451 O 0.757347 -1.680859 0.162904 H 0.824094 -0.551203 -1.520454 N -2.937477 -0.100529 0.199279 O -3.884302 -0.673820 -0.236159 O -2.880869 0.693087 1.097078 C 3.382401 -0.426813 -0.000655 H 2.187616 1.286127 -0.730363 H 1.907418 0.863614 1.027845 C 4.708679 0.274436 0.316526 H 3.204037 -1.234959 0.706748 H 3.435211 -0.879018 -0.992702 H 5.532113 -0.437412 0.278841 H 4.914934 1.070022 -0.399302 H 4.687219 0.714966 1.313091 H -0.370185 1.596158 -1.705297 H 0.195342 2.295688 -0.176935 H -1.527455 2.164059 -0.491462 Rotational constants (GHz): 2.9139000 0.4276300 0.3991900 Vibrational harmonic frequencies (cm-1): i364.9029 30.0221 67.2902 71.9431 85.7681 101.9997 114.7002 171.0757 218.6855 231.1396 247.7763 265.0826 350.1755 382.4081 401.9520 450.6878 541.6789 586.5072 628.7950 748.2097 760.1582 817.7065 884.4184 897.0047 916.3287 921.7674 929.8200 959.6570 971.2403 1052.6096 1102.5230 1126.7633 1141.9250 1162.2397 1212.7180 1312.7922 1316.2887 1335.8523 1354.8720 1383.3028 1405.0592 1410.8171 1421.6135 1472.4069 1490.3205 1491.4765 1501.6980 1508.5773 1511.9143 1623.6669 1758.1363 2957.0184 3063.2133 3073.1965 3074.5206 3120.3396 3123.1328 3135.6620 3139.9687 3141.5838 3154.7262 3166.4326 3223.0156 Zero-point correction (Hartree): 0.185043 2-ONO2-3-hexoxyl_ts2.RRppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26056934 Electronic state : 2-A Cartesian coordinates (Angs): C 0.580006 0.799341 -0.461666 C -0.292724 -0.277176 0.213377 O 1.836487 0.238749 -0.896711 C 0.757757 2.057619 0.363258 H 0.143540 1.039875 -1.430437 C -2.201496 0.410017 -0.372378 O -0.306770 -1.425598 -0.217347 H -0.578721 -0.054994 1.255606 N 2.594997 -0.374058 0.079537 O 3.610676 -0.831797 -0.334907 O 2.169189 -0.373617 1.202612 C -3.157881 -0.456181 0.373109 H -2.126230 1.453167 -0.083155 H -2.090141 0.221159 -1.433802 C -4.602128 -0.183937 -0.064634 H -2.905493 -1.500804 0.191137 H -3.063375 -0.279788 1.445762 H -5.292117 -0.824727 0.482644 H -4.881196 0.852999 0.121765 H -4.727602 -0.381374 -1.128871 H 1.149565 1.833415 1.351993 H -0.204340 2.555639 0.478594 H 1.433260 2.743842 -0.143571 Rotational constants (GHz): 2.5850900 0.4868800 0.4524000 Vibrational harmonic frequencies (cm-1): i427.4430 32.7752 44.0071 62.9569 72.7813 110.5318 146.4376 182.3375 193.5755 217.9293 242.3426 282.0105 313.2292 358.6491 403.3634 488.4015 576.1062 627.6634 629.4818 759.7503 767.0692 817.1390 866.8427 895.1284 917.7825 921.3598 931.6931 968.2324 984.1873 1051.9745 1079.0890 1125.3673 1148.6212 1171.0471 1214.1244 1316.3392 1317.9620 1339.7476 1366.2495 1379.7338 1404.4546 1413.4036 1415.4924 1472.8340 1490.5861 1494.3334 1500.8341 1508.3402 1511.9435 1613.1812 1758.5495 2964.5261 3063.9659 3072.4360 3083.1949 3112.0156 3114.7996 3123.5091 3139.4941 3140.8867 3152.4381 3172.9187 3221.6169 Zero-point correction (Hartree): 0.185146 2-ONO2-3-hexoxyl_ts2.RRpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25924280 Electronic state : 2-A Cartesian coordinates (Angs): C 0.110635 0.512184 -0.053037 C -0.214381 -0.897920 0.468949 O 1.330854 0.498530 -0.832426 C 0.115211 1.598109 1.002358 H -0.596937 0.744347 -0.847445 C -2.268968 -0.770278 0.774856 O -0.153625 -1.853651 -0.306737 H -0.095896 -1.037886 1.554157 N 2.460419 0.047168 -0.185971 O 3.434861 0.075623 -0.866560 O 2.347153 -0.311831 0.955246 C -2.951874 -0.421738 -0.509749 H -2.332063 -1.797082 1.107648 H -2.288457 -0.038266 1.575886 C -3.351942 1.046088 -0.616097 H -2.314566 -0.720389 -1.347798 H -3.844367 -1.047793 -0.600553 H -3.839420 1.250474 -1.567733 H -4.045923 1.313230 0.181209 H -2.490424 1.709780 -0.536396 H 0.725242 1.320022 1.858625 H -0.902828 1.779571 1.344864 H 0.496677 2.525791 0.579470 Rotational constants (GHz): 2.1317100 0.5967200 0.5549700 Vibrational harmonic frequencies (cm-1): i486.4156 41.4688 73.6394 76.1472 101.6528 122.6684 168.0015 175.5052 197.0964 227.8163 251.3511 280.3597 351.4724 377.2977 417.2285 486.3333 569.7664 622.1976 649.3058 762.4559 766.0187 819.2025 851.7729 890.3894 925.3612 939.5193 952.8724 983.3378 997.9405 1067.9266 1099.0124 1112.7275 1148.7167 1170.6888 1171.9952 1281.2004 1317.0915 1364.3797 1374.9947 1381.3533 1410.4286 1413.6397 1423.4235 1474.1660 1479.0678 1493.5711 1500.0488 1507.1717 1511.3387 1582.3258 1756.6792 2988.8536 3042.0610 3063.2498 3066.9505 3082.3756 3127.0258 3130.5821 3133.1218 3144.7230 3152.9709 3167.6428 3234.6618 Zero-point correction (Hartree): 0.185567 2-ONO2-3-hexoxyl_ts2.RRpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26101039 Electronic state : 2-A Cartesian coordinates (Angs): C 0.168386 0.450658 -0.437965 C -0.328182 -0.198759 0.864522 O 1.349760 -0.229550 -0.927939 C 0.347580 1.953372 -0.372404 H -0.526144 0.178143 -1.231012 C -2.302594 0.564579 0.936804 O -0.493577 -1.416819 0.909902 H -0.148426 0.382075 1.781420 N 2.436648 -0.245006 -0.082291 O 3.387173 -0.787414 -0.546860 O 2.314915 0.273324 0.995170 C -2.997441 0.382949 -0.369551 H -2.597613 -0.097143 1.741740 H -2.070309 1.576358 1.249338 C -3.114527 -1.070639 -0.814721 H -4.004689 0.804696 -0.248244 H -2.528634 0.995233 -1.144030 H -3.700696 -1.148659 -1.728597 H -2.133766 -1.511687 -0.986071 H -3.602669 -1.665561 -0.042798 H 0.862124 2.256693 0.536651 H -0.627968 2.437461 -0.400847 H 0.916758 2.298131 -1.233811 Rotational constants (GHz): 2.1297700 0.6024700 0.5733900 Vibrational harmonic frequencies (cm-1): i443.3355 36.7780 73.2263 77.4450 103.7908 129.9569 156.0791 187.4305 206.5265 225.9860 278.5938 291.7955 326.6709 391.5439 429.2573 480.6876 568.5625 627.0135 650.7842 761.9820 767.2712 820.3522 860.2368 892.4425 910.0381 935.7693 938.6202 982.0064 985.2599 1066.2055 1099.4550 1114.1919 1146.5585 1171.4010 1198.6730 1273.4108 1314.0757 1368.0007 1373.3818 1380.2704 1411.3790 1416.1290 1423.9791 1471.8838 1476.0869 1496.3396 1498.1958 1504.0605 1507.1348 1590.9904 1755.6473 2991.0013 2998.9502 3066.7303 3071.9096 3079.9704 3126.5763 3133.5270 3140.2604 3150.8329 3151.5052 3164.3280 3228.0200 Zero-point correction (Hartree): 0.185573 2-ONO2-3-hexoxyl_ts2.RRpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25996414 Electronic state : 2-A Cartesian coordinates (Angs): C 0.355157 0.672886 -0.379754 C -0.210241 -0.108933 0.823452 O 1.448968 -0.043521 -0.988853 C 0.701680 2.113767 -0.064261 H -0.365403 0.627933 -1.195310 C -2.246035 0.391653 0.650200 O -0.262954 -1.336019 0.797730 H -0.183370 0.440667 1.778310 N 2.502143 -0.363622 -0.156017 O 3.362938 -0.973471 -0.703935 O 2.444061 0.000806 0.986665 C -2.837107 -0.530543 -0.361629 H -2.510246 0.213197 1.685303 H -2.148601 1.440458 0.387181 C -4.334354 -0.250144 -0.537436 H -2.333807 -0.417762 -1.323453 H -2.682017 -1.559571 -0.041209 H -4.764529 -0.931880 -1.269889 H -4.867331 -0.383549 0.403633 H -4.507010 0.769808 -0.880880 H 1.399112 2.182469 0.766466 H -0.205726 2.654226 0.204360 H 1.135223 2.594886 -0.938688 Rotational constants (GHz): 2.3066000 0.5242300 0.4969400 Vibrational harmonic frequencies (cm-1): i438.8432 37.7222 48.6905 70.7819 82.8418 129.9282 160.8071 170.3300 192.3989 224.3578 246.2625 281.1533 317.9413 361.9201 420.0461 488.2414 575.4367 619.7385 634.9835 755.8469 768.7956 816.9303 849.4715 898.1826 914.4435 926.4591 933.8748 980.8162 983.0733 1048.3489 1080.9186 1125.1492 1150.4429 1170.1116 1212.0039 1308.6316 1323.6243 1340.9942 1369.5999 1380.4587 1405.4686 1414.7720 1416.4696 1471.4645 1490.4478 1492.4876 1501.4138 1508.6836 1512.1073 1603.0098 1759.0797 2972.0013 3063.2367 3074.6468 3081.6804 3116.7477 3119.7103 3125.3621 3139.7584 3141.2983 3149.8168 3174.9066 3222.6184 Zero-point correction (Hartree): 0.185349 2-ONO2-3-hexoxyl_ts2.RRpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26101283 Electronic state : 2-A Cartesian coordinates (Angs): C 0.511387 0.691923 -0.596821 C -0.407375 -0.130637 0.324129 O 1.699022 -0.066020 -0.935256 C 0.837772 2.085336 -0.098331 H 0.044946 0.730302 -1.579966 C -2.196913 0.950595 0.060385 O -0.707568 -1.280773 0.010544 H -0.438963 0.191244 1.376828 N 2.487996 -0.461608 0.121216 O 3.464216 -1.051480 -0.214136 O 2.121010 -0.178519 1.230373 C -3.274433 0.051915 0.565745 H -1.929161 1.807471 0.667086 H -2.143863 1.113908 -1.011204 C -3.748508 -0.963223 -0.464646 H -2.925935 -0.457685 1.468190 H -4.112253 0.681993 0.886968 H -4.536332 -1.593360 -0.055577 H -4.145275 -0.458317 -1.346343 H -2.922650 -1.601778 -0.772766 H 1.088597 2.084033 0.960108 H -0.017073 2.740707 -0.256718 H 1.676978 2.491623 -0.660093 Rotational constants (GHz): 2.2926500 0.5492400 0.4991000 Vibrational harmonic frequencies (cm-1): i452.4323 27.6096 41.1960 72.3313 98.0925 132.3040 159.5064 163.4757 209.9314 223.5743 264.5221 285.7835 336.6362 382.9475 404.6784 489.4815 567.9601 625.4488 629.4357 740.3543 768.6149 819.8757 871.6402 906.9516 922.7637 932.1043 949.7435 967.6751 984.8233 1066.7782 1097.4096 1111.8775 1145.6001 1171.9095 1186.3191 1281.2336 1314.4526 1368.1006 1370.8776 1380.2055 1412.3881 1416.6579 1418.0319 1456.6376 1467.5529 1497.8561 1502.7998 1505.5272 1511.7707 1599.5621 1755.7004 2981.5583 3021.1991 3063.6625 3069.6997 3081.8355 3119.1959 3122.2930 3135.3414 3152.9184 3155.0519 3165.8311 3220.8479 Zero-point correction (Hartree): 0.185234 2-ONO2-3-hexoxyl_ts2.RRpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26206771 Electronic state : 2-A Cartesian coordinates (Angs): C 0.565991 0.906917 -0.418280 C -0.461987 -0.192686 -0.100960 O 1.836016 0.321279 -0.798634 C 0.716549 1.968657 0.651981 H 0.289782 1.353192 -1.372360 C -2.231698 0.946941 -0.242009 O -0.655612 -1.096603 -0.910658 H -0.695968 -0.328527 0.967047 N 2.437096 -0.489145 0.137645 O 3.490846 -0.913630 -0.213034 O 1.855615 -0.675235 1.173168 C -3.320228 -0.057140 -0.399063 H -2.170770 1.470080 0.706650 H -1.965623 1.539259 -1.110034 C -3.453576 -1.001233 0.790127 H -4.256667 0.498367 -0.535857 H -3.157107 -0.624986 -1.314800 H -4.335281 -1.630815 0.686729 H -2.583489 -1.653203 0.855312 H -3.545396 -0.444940 1.724389 H 0.782957 1.529865 1.645059 H -0.139041 2.641447 0.621943 H 1.611695 2.559050 0.464888 Rotational constants (GHz): 2.1895000 0.5637100 0.5202600 Vibrational harmonic frequencies (cm-1): i434.8692 35.7646 63.5421 65.2527 91.8181 124.7098 158.6304 174.6061 206.2011 222.7999 274.6158 289.6385 341.7705 401.7255 407.8663 491.3363 568.5087 627.7551 636.3546 747.2084 768.2832 820.2352 873.0625 898.7422 921.3623 930.8507 938.5517 964.1490 985.2791 1067.9528 1098.5530 1114.4454 1146.7410 1173.0442 1198.5348 1283.2427 1314.2007 1369.6144 1375.0375 1383.7204 1413.3722 1414.1896 1417.5334 1458.2516 1469.1527 1496.7899 1501.1195 1504.7558 1516.3063 1605.2970 1754.5890 2979.0379 3014.5273 3063.1718 3082.0874 3107.7682 3118.1872 3121.4277 3135.7720 3148.9190 3153.2653 3166.1461 3219.6392 Zero-point correction (Hartree): 0.185482 2-ONO2-3-hexoxyl_ts2.RRptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26124968 Electronic state : 2-A Cartesian coordinates (Angs): C 0.481092 0.994503 -0.486836 C -0.201748 1.150532 0.890055 O 1.728103 0.314577 -0.293506 C 0.834533 2.344509 -1.071111 H -0.127937 0.418182 -1.176960 C -2.196577 0.745217 0.481370 O 0.062424 0.368977 1.803832 H -0.517221 2.184257 1.116010 N 1.621110 -1.051133 -0.077037 O 2.621668 -1.534882 0.341034 O 0.587506 -1.583464 -0.370875 C -2.410059 -0.727051 0.327630 H -2.547767 1.199738 1.398212 H -2.301406 1.374015 -0.398999 C -2.512110 -1.200687 -1.117320 H -1.612984 -1.260399 0.851247 H -3.330958 -0.983324 0.860647 H -2.715059 -2.269614 -1.156048 H -3.318466 -0.685261 -1.640377 H -1.584480 -1.030962 -1.660913 H 1.486130 2.894438 -0.393022 H -0.079128 2.921028 -1.216360 H 1.333103 2.232027 -2.030792 Rotational constants (GHz): 1.3267400 0.8608700 0.6969000 Vibrational harmonic frequencies (cm-1): i466.1448 53.4033 72.4488 92.9971 109.7085 129.1065 148.5367 181.1233 217.3181 237.2369 250.6797 296.7413 329.2081 363.2526 394.5631 504.3646 577.3031 640.0183 659.5445 743.8241 753.6358 809.8903 847.5671 896.3343 921.7014 944.0010 963.7071 985.7605 988.9798 1071.4701 1102.3416 1113.2505 1151.6139 1171.8974 1179.5203 1292.4129 1315.6228 1357.7602 1371.1690 1383.3210 1410.8651 1416.4963 1419.4841 1469.3590 1469.9616 1488.5570 1499.6436 1503.5347 1506.9869 1593.4792 1765.6263 2944.8104 3041.2395 3068.6272 3072.5604 3083.8337 3116.6396 3136.8390 3140.2358 3149.0994 3156.9678 3166.4600 3222.7157 Zero-point correction (Hartree): 0.185596 2-ONO2-3-hexoxyl_ts2.RRptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26352362 Electronic state : 2-A Cartesian coordinates (Angs): C 0.713839 1.068961 -0.314606 C -0.250712 1.020067 0.889795 O 1.809291 0.183919 -0.047794 C 1.325976 2.445037 -0.461005 H 0.227911 0.757094 -1.235722 C -2.135978 1.083319 -0.087903 O -0.289371 0.031650 1.616383 H -0.530426 2.012535 1.283965 N 1.523046 -1.165694 -0.193910 O 2.350141 -1.869354 0.286506 O 0.537301 -1.464665 -0.806984 C -2.401541 -0.198340 -0.798227 H -2.711714 1.279992 0.808825 H -1.921633 1.962053 -0.688530 C -2.647766 -1.382645 0.127144 H -3.289336 -0.029139 -1.423944 H -1.593551 -0.424079 -1.495770 H -2.915120 -2.267779 -0.447317 H -1.755097 -1.604220 0.707646 H -3.462162 -1.167404 0.820011 H 1.857240 2.724571 0.447999 H 0.533437 3.172593 -0.636155 H 2.017334 2.472842 -1.299714 Rotational constants (GHz): 1.3512100 0.9030000 0.6660800 Vibrational harmonic frequencies (cm-1): i418.7061 53.7035 71.9220 73.5528 115.0148 138.9106 157.1571 194.7459 221.0994 234.7778 263.4365 301.7744 316.6267 370.2317 406.4722 496.1788 579.3422 642.5292 661.3948 741.6864 745.0288 809.8415 853.3025 896.0158 916.2310 927.3106 941.6954 967.9894 985.2494 1070.9035 1095.7568 1113.7762 1149.3612 1180.2184 1196.8568 1277.2217 1323.0703 1358.0464 1373.9575 1383.6460 1413.1886 1417.8555 1420.6696 1457.2045 1470.3634 1488.8237 1500.3975 1503.8440 1507.6490 1611.2002 1766.7423 2948.7961 2993.1992 3069.0871 3072.8103 3096.6094 3119.7299 3131.5603 3138.5607 3147.9954 3162.2473 3164.4871 3216.3297 Zero-point correction (Hartree): 0.185501 2-ONO2-3-hexoxyl_ts2.RRptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26241380 Electronic state : 2-A Cartesian coordinates (Angs): C 0.700746 1.001608 -0.403887 C -0.084383 1.016830 0.925343 O 1.905575 0.252168 -0.200812 C 1.142592 2.396063 -0.789638 H 0.130059 0.535095 -1.203026 C -2.070059 0.823541 0.237174 O 0.034453 0.097808 1.729827 H -0.376144 2.025903 1.266383 N 1.744479 -1.127242 -0.183581 O 2.690551 -1.697110 0.253235 O 0.731431 -1.577079 -0.637664 C -2.271298 -0.596291 -0.166920 H -2.537885 1.138792 1.162177 H -2.049791 1.584272 -0.537903 C -3.754325 -0.865537 -0.454483 H -1.678624 -0.833102 -1.049674 H -1.923039 -1.249640 0.633253 H -3.898564 -1.905018 -0.745757 H -4.363041 -0.672422 0.428509 H -4.121119 -0.232765 -1.262717 H 1.761977 2.829961 -0.005491 H 0.263128 3.026053 -0.923522 H 1.705970 2.379990 -1.719381 Rotational constants (GHz): 1.4521900 0.7267100 0.5880100 Vibrational harmonic frequencies (cm-1): i407.5089 43.2221 69.0917 74.4778 83.3095 116.9210 144.4514 177.4849 217.2531 233.2753 249.2721 296.2359 313.3684 357.8219 400.9232 499.1109 577.2790 631.6065 653.6946 743.1289 764.2259 809.4748 850.6420 905.7904 914.1847 923.0521 940.0836 976.2396 985.2068 1047.2839 1086.0683 1123.0737 1150.1390 1180.0701 1212.3784 1311.9652 1322.4993 1344.7683 1357.8270 1383.7472 1403.2958 1411.7410 1418.6998 1474.6670 1488.0266 1491.7040 1501.2628 1502.7196 1511.5982 1613.6976 1767.9771 2945.6251 3062.6025 3072.8235 3085.3868 3116.8354 3121.4134 3129.5778 3139.2217 3143.2690 3147.1332 3164.8970 3215.7989 Zero-point correction (Hartree): 0.185444 2-ONO2-3-hexoxyl_ts2.RRtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26345503 Electronic state : 2-A Cartesian coordinates (Angs): C -0.256657 0.751169 0.534087 C 0.959048 1.416222 -0.109105 O -1.008340 0.167284 -0.548400 C -1.081628 1.799443 1.257308 H 0.062369 -0.039473 1.208995 C 1.852444 -0.264345 -1.095079 O 0.841169 2.203104 -1.042266 H 1.829968 1.468335 0.568346 N -1.906546 -0.811400 -0.178533 O -2.547655 -1.225917 -1.091389 O -1.938309 -1.141951 0.975756 C 1.884512 -1.456987 -0.200945 H 1.157654 -0.265105 -1.923360 H 2.791216 0.239734 -1.289792 C 2.731009 -1.275829 1.054184 H 0.870249 -1.771941 0.054978 H 2.297722 -2.284931 -0.792677 H 2.807132 -2.207124 1.612166 H 3.739466 -0.952815 0.794091 H 2.304219 -0.525180 1.720057 H -1.399397 2.557680 0.543833 H -0.474417 2.276644 2.026537 H -1.947658 1.345777 1.734236 Rotational constants (GHz): 1.2479200 0.8107100 0.6556000 Vibrational harmonic frequencies (cm-1): i382.6301 44.3226 64.3921 85.4688 96.6807 124.9731 155.4893 195.0919 212.5916 237.7000 253.9236 284.8624 315.5883 370.8657 421.8158 459.6411 568.6398 647.2591 677.3462 755.0962 797.9145 819.1138 862.5878 886.9331 898.0975 924.8211 935.9351 960.8106 987.4885 1081.0462 1083.0389 1103.7147 1118.7987 1155.2445 1190.9790 1275.4706 1339.6280 1361.9718 1368.7741 1384.9995 1405.7276 1419.0014 1420.9153 1473.0757 1476.8144 1492.3468 1499.8127 1505.0168 1506.4878 1622.0785 1753.0215 2954.7208 3003.4531 3065.1366 3073.0634 3077.9563 3129.2214 3137.3455 3145.0180 3149.3678 3149.9037 3166.9175 3249.5219 Zero-point correction (Hartree): 0.185409 2-ONO2-3-hexoxyl_ts2.RRtmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26227467 Electronic state : 2-A Cartesian coordinates (Angs): C 0.196286 0.858780 -0.541978 C -1.092627 1.488220 -0.016314 O 0.807729 0.217017 0.594093 C 1.087182 1.956700 -1.095762 H -0.031094 0.108259 -1.296663 C -2.178435 -0.200509 0.653769 O -1.093316 2.196991 0.985843 H -1.852465 1.622564 -0.807565 N 1.812536 -0.677379 0.295721 O 2.327054 -1.142712 1.262352 O 2.044527 -0.899612 -0.862057 C -2.349420 -1.194862 -0.450687 H -1.518629 -0.450500 1.474889 H -3.034265 0.399452 0.930728 C -1.319347 -2.318682 -0.448617 H -3.352917 -1.623549 -0.356481 H -2.358404 -0.685066 -1.420803 H -1.547987 -3.055844 -1.216462 H -0.312467 -1.950972 -0.640740 H -1.310455 -2.826473 0.515511 H 1.309742 2.667249 -0.301509 H 0.563508 2.481312 -1.894982 H 2.007893 1.543855 -1.500274 Rotational constants (GHz): 1.1900400 0.9186000 0.6574700 Vibrational harmonic frequencies (cm-1): i409.8090 38.1335 85.6454 90.8130 96.2905 115.9487 148.7946 175.4844 206.3847 235.0249 250.0646 281.7099 312.1964 374.0295 395.7151 463.3314 565.0720 632.9302 673.3502 748.0688 799.3402 819.4454 862.6076 887.7030 908.8481 936.9860 949.5306 971.4787 994.6869 1077.9341 1084.6625 1100.9853 1120.1381 1151.6153 1171.3508 1281.1026 1332.7535 1359.9741 1366.3102 1379.2730 1405.8372 1418.6120 1424.0849 1467.5157 1477.6429 1492.2783 1500.8766 1503.3245 1508.5815 1614.4136 1752.5124 2945.9574 3024.5356 3043.3832 3075.0194 3075.9545 3125.8226 3142.9303 3149.8387 3151.4082 3153.0616 3171.3235 3248.2222 Zero-point correction (Hartree): 0.185258 2-ONO2-3-hexoxyl_ts2.RRtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26287161 Electronic state : 2-A Cartesian coordinates (Angs): C -0.703404 0.766497 0.522530 C 0.309758 1.792990 0.016814 O -0.940320 -0.133146 -0.578870 C -1.983310 1.476558 0.922293 H -0.281572 0.205258 1.352608 C 1.930369 0.504075 -0.541595 O 0.124386 2.421567 -1.018422 H 0.947304 2.199347 0.823016 N -1.496610 -1.347180 -0.235520 O -1.725131 -2.038954 -1.176705 O -1.672670 -1.578544 0.929669 C 2.174786 -0.488892 0.544502 H 1.491217 0.155534 -1.466578 H 2.647781 1.307142 -0.655594 C 3.478631 -1.258015 0.285909 H 2.245953 0.014586 1.511961 H 1.348438 -1.198867 0.605179 H 3.653247 -1.987590 1.075553 H 3.431715 -1.787579 -0.664733 H 4.328750 -0.577586 0.253262 H -2.382225 2.006048 0.058930 H -1.769682 2.201213 1.707992 H -2.715760 0.766100 1.298955 Rotational constants (GHz): 1.1513200 0.8248300 0.5852400 Vibrational harmonic frequencies (cm-1): i345.0147 37.6747 63.8493 82.7543 96.5645 105.9491 133.1124 176.2460 210.6744 234.6535 249.9773 266.3671 304.7772 375.3464 409.5493 459.8009 566.4175 633.5459 672.2532 766.9216 798.3208 819.1135 866.0881 887.3933 914.9417 923.5436 935.4764 969.9514 993.5473 1049.5659 1080.9160 1113.2776 1121.1665 1154.5787 1212.4346 1313.6449 1334.3619 1342.0129 1364.4350 1382.5223 1404.3924 1406.3336 1421.2692 1479.2486 1492.0891 1492.3940 1499.0402 1500.4026 1510.3725 1628.5198 1752.5804 2947.3273 3053.2666 3066.5655 3074.4356 3099.3637 3136.8914 3141.9577 3143.3205 3149.3282 3150.7274 3168.5063 3247.5501 Zero-point correction (Hartree): 0.185419 2-ONO2-3-hexoxyl_ts2.RRtmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26304191 Electronic state : 2-A Cartesian coordinates (Angs): C -0.649228 1.051971 0.281374 C 0.801031 1.491032 0.086126 O -0.749165 -0.241787 -0.344138 C -1.576645 2.048362 -0.389103 H -0.868871 0.951907 1.342638 C 1.806548 0.039635 1.237614 O 1.347780 1.417184 -1.015845 H 1.104188 2.271165 0.804934 N -1.836470 -0.999440 0.036710 O -1.904272 -2.039190 -0.538656 O -2.564579 -0.556934 0.882566 C 2.825177 -0.622249 0.375842 H 2.168627 0.710363 2.007356 H 0.943864 -0.553154 1.521852 C 2.236626 -1.579483 -0.651417 H 3.433313 0.139589 -0.114411 H 3.502085 -1.165131 1.048331 H 3.027311 -2.099786 -1.189448 H 1.605964 -2.327904 -0.169075 H 1.626742 -1.036258 -1.369871 H -1.340288 2.098101 -1.450713 H -1.430269 3.036010 0.048051 H -2.616531 1.761390 -0.250658 Rotational constants (GHz): 1.4184300 0.8104700 0.6148000 Vibrational harmonic frequencies (cm-1): i436.1576 40.6927 55.1658 70.7125 90.2577 137.1009 167.2286 190.3813 216.9963 234.1330 259.5498 280.1178 307.6014 362.5681 425.9332 476.7294 564.6706 641.1599 673.2494 740.3759 797.5368 819.5692 879.4294 892.4890 929.2311 934.0404 954.0876 961.1277 986.5743 1079.8708 1087.4945 1116.3296 1121.8451 1153.0746 1194.4765 1281.9493 1333.2979 1360.3723 1372.8353 1375.7304 1406.0621 1417.5067 1419.9460 1453.2769 1465.6254 1491.9966 1500.1008 1501.2894 1511.7187 1595.2029 1752.5802 2960.8134 3010.0519 3065.6135 3074.7272 3092.1568 3122.4271 3128.3408 3134.5080 3150.2071 3159.8920 3168.4326 3223.4869 Zero-point correction (Hartree): 0.185379 2-ONO2-3-hexoxyl_ts2.RRtmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26302360 Electronic state : 2-A Cartesian coordinates (Angs): C -0.469754 1.070025 0.292159 C 0.929439 1.532922 -0.110816 O -0.752359 -0.076873 -0.526937 C -1.471903 2.178296 0.018925 H -0.487195 0.774648 1.339251 C 2.160024 0.235949 1.032357 O 1.354456 1.396372 -1.255202 H 1.293160 2.355017 0.531206 N -1.716929 -0.928822 -0.036281 O -1.917120 -1.863060 -0.745942 O -2.228059 -0.660114 1.017142 C 1.801857 -1.190312 0.792261 H 3.090474 0.589237 0.604616 H 1.920289 0.655861 2.003479 C 2.066833 -1.671563 -0.628910 H 2.404044 -1.783090 1.495516 H 0.766162 -1.377903 1.085965 H 1.847067 -2.733737 -0.721508 H 1.454628 -1.124576 -1.342090 H 3.113269 -1.515550 -0.893055 H -1.454303 2.430324 -1.040357 H -1.210356 3.064794 0.596071 H -2.473067 1.864217 0.306541 Rotational constants (GHz): 1.2939600 0.9216800 0.6761900 Vibrational harmonic frequencies (cm-1): i430.2293 40.7669 47.9885 76.9427 105.3535 140.2445 165.4016 185.2737 193.5990 229.2378 242.9352 280.3141 315.4445 378.4457 411.8985 497.8227 575.4804 648.1801 662.5076 751.3950 796.4594 819.7071 863.4647 892.1552 909.3132 935.3869 941.0815 971.5233 991.2825 1078.3394 1090.3904 1111.4190 1124.5438 1154.0541 1196.9671 1271.7190 1328.8005 1355.3899 1366.0237 1373.8429 1406.0659 1416.9125 1423.6937 1464.2447 1473.1839 1491.8280 1500.0728 1501.3354 1506.1090 1612.6318 1751.6026 2949.9598 2991.3407 3069.7421 3073.8894 3075.8787 3124.4357 3126.9530 3139.8806 3151.1534 3164.3080 3164.9405 3222.4835 Zero-point correction (Hartree): 0.185269 2-ONO2-3-hexoxyl_ts2.RRtmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26180575 Electronic state : 2-A Cartesian coordinates (Angs): C 0.791979 0.882976 -0.408873 C -0.335692 1.787234 0.087331 O 0.917349 -0.162003 0.569737 C 2.082014 1.679867 -0.500504 H 0.533757 0.444646 -1.370468 C -2.046888 0.741916 -0.560611 O -0.565007 1.942105 1.284003 H -0.582599 2.578266 -0.643558 N 1.506527 -1.321658 0.118578 O 1.597845 -2.156656 0.961759 O 1.845288 -1.375758 -1.033061 C -2.003057 -0.646759 -0.018568 H -2.752550 1.422763 -0.100801 H -1.928132 0.873097 -1.631470 C -3.365482 -1.331723 -0.193418 H -1.240260 -1.232727 -0.534242 H -1.737554 -0.618881 1.038532 H -3.330398 -2.347826 0.196886 H -4.141822 -0.786883 0.342734 H -3.649519 -1.380153 -1.244515 H 2.332459 2.079101 0.481229 H 1.957355 2.508771 -1.196717 H 2.892541 1.048847 -0.859294 Rotational constants (GHz): 1.2152800 0.8385900 0.5930200 Vibrational harmonic frequencies (cm-1): i424.8949 34.7339 43.7078 73.8801 100.9476 103.1592 147.4124 186.9875 190.8730 234.5767 244.8350 258.9738 314.8689 359.8143 409.9729 502.4627 574.4985 643.2262 661.5569 772.4495 796.0317 820.3404 861.6026 901.2420 916.3167 927.0105 937.9957 984.0465 996.9830 1054.2230 1086.5858 1120.4514 1121.3679 1155.2196 1215.9717 1313.3196 1331.7017 1337.8063 1359.8108 1374.5543 1404.0548 1406.2223 1423.4386 1477.3667 1491.1734 1492.2116 1501.3053 1501.7574 1510.2587 1615.4526 1751.1771 2944.3511 3063.3202 3067.7582 3072.8056 3112.6647 3122.6122 3128.1858 3139.5803 3142.5416 3150.7347 3162.4881 3221.1267 Zero-point correction (Hartree): 0.185384 2-ONO2-3-hexoxyl_ts2.RRtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26465910 Electronic state : 2-A Cartesian coordinates (Angs): C 0.593061 0.799198 -0.353892 C -0.862375 0.905253 0.093219 O 1.194711 -0.205451 0.482995 C 1.270926 2.144257 -0.158197 H 0.642625 0.473591 -1.391370 C -1.590721 -0.981743 -0.578491 O -1.182410 0.910863 1.276911 H -1.499045 1.393818 -0.667486 N 2.388454 -0.717233 0.016818 O 2.879508 -1.505650 0.760502 O 2.786379 -0.339000 -1.050925 C -2.914695 -1.143652 0.080542 H -1.577353 -0.779083 -1.644882 H -0.761605 -1.567572 -0.203015 C -3.928863 -0.075855 -0.312537 H -3.298424 -2.134844 -0.192542 H -2.775313 -1.151536 1.161568 H -4.911897 -0.305873 0.094094 H -3.626892 0.895529 0.077834 H -4.022474 -0.003290 -1.397356 H 1.226264 2.416894 0.895013 H 0.749807 2.905289 -0.738870 H 2.305617 2.106849 -0.490446 Rotational constants (GHz): 1.9182300 0.5676200 0.5023200 Vibrational harmonic frequencies (cm-1): i392.2534 51.0859 56.2590 67.5741 94.1205 109.8023 159.7562 183.8017 202.9078 230.9055 259.3052 277.7807 307.1605 398.0878 404.8794 468.5945 571.3035 614.5876 668.5553 743.8959 798.9196 820.2024 881.3030 885.5288 917.5461 925.5620 935.6409 951.8465 984.4664 1079.0264 1083.9850 1110.7669 1117.8222 1153.8724 1196.2709 1281.8370 1333.7958 1357.1129 1373.4228 1384.2604 1406.6238 1412.1270 1421.1302 1460.5625 1472.7951 1492.0646 1500.5614 1501.3083 1515.3166 1632.3167 1755.4657 2940.4198 3013.3535 3062.2732 3074.5710 3106.4037 3120.3558 3124.4332 3134.4765 3145.8817 3149.7981 3169.4017 3230.5320 Zero-point correction (Hartree): 0.185183 2-ONO2-3-hexoxyl_ts2.RRtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26302965 Electronic state : 2-A Cartesian coordinates (Angs): C 0.801327 0.824919 -0.423906 C -0.576165 1.324687 0.006880 O 1.151518 -0.220340 0.501975 C 1.791905 1.973303 -0.344830 H 0.752154 0.407624 -1.427619 C -1.749413 -0.404587 -0.428032 O -0.847861 1.543476 1.181293 H -1.109333 1.851321 -0.806289 N 2.169981 -1.053188 0.087021 O 2.460613 -1.873860 0.898232 O 2.631490 -0.878922 -1.007578 C -3.129819 -0.037173 -0.008207 H -1.543496 -0.486017 -1.490446 H -1.194586 -1.086365 0.204584 C -4.092825 -1.215180 -0.202458 H -3.115626 0.264516 1.038533 H -3.481665 0.819154 -0.586767 H -5.098329 -0.939857 0.113047 H -4.136169 -1.519841 -1.247991 H -3.775411 -2.075100 0.386588 H 1.832599 2.339488 0.679723 H 1.463927 2.785493 -0.993546 H 2.779934 1.653255 -0.667017 Rotational constants (GHz): 1.5875000 0.5729900 0.4781900 Vibrational harmonic frequencies (cm-1): i372.0577 36.3961 46.1608 61.2423 75.3063 96.8057 126.4834 174.7768 201.3606 230.5463 243.1602 259.5619 305.5000 352.0823 411.1601 466.3162 571.5439 611.2123 668.7309 756.7447 798.2951 820.1514 880.1307 890.5269 909.4270 923.2962 932.6498 960.3850 986.9709 1053.5371 1080.5688 1115.6184 1126.3554 1153.7070 1212.1398 1314.5751 1334.1286 1336.4396 1357.9042 1377.8380 1403.8543 1406.4180 1420.8312 1476.7345 1491.5265 1493.6210 1500.5089 1501.4009 1512.4683 1634.3110 1755.0608 2940.1956 3063.8600 3068.7613 3074.8656 3116.3177 3123.5902 3128.1878 3140.2089 3140.8010 3150.0389 3169.9288 3230.0292 Zero-point correction (Hartree): 0.184995 2-ONO2-3-hexoxyl_ts2.RRtpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25225796 Electronic state : 2-A Cartesian coordinates (Angs): C 0.633104 -0.716838 0.932850 C -0.256879 -1.512208 -0.061521 O 0.610557 0.726931 0.809284 C 2.036263 -1.285449 1.010096 H 0.153429 -0.802303 1.908697 C -1.566853 -0.172275 -1.073525 O 0.249640 -2.142720 -0.987268 H -1.196995 -1.871517 0.392824 N 1.201677 1.276157 -0.309670 O 1.206515 2.469440 -0.289165 O 1.603228 0.533401 -1.156747 C -2.793543 0.043480 -0.252659 H -0.921745 0.681478 -1.231765 H -1.648340 -0.825504 -1.931210 C -2.555186 0.787310 1.055466 H -3.488757 0.622708 -0.874177 H -3.291724 -0.910708 -0.069132 H -3.498046 1.010243 1.551575 H -1.950910 0.192410 1.740824 H -2.026195 1.723901 0.880859 H 2.491261 -1.353807 0.028362 H 1.978664 -2.289812 1.427697 H 2.646669 -0.670715 1.670068 Rotational constants (GHz): 1.2434000 0.9421300 0.7222400 Vibrational harmonic frequencies (cm-1): i423.2938 41.0969 58.3852 68.3067 116.6934 123.9969 183.5396 194.2920 202.2395 262.2888 289.7256 295.7657 318.3093 396.5752 402.8407 446.1001 603.7610 642.2826 677.7086 745.9215 770.6919 812.2275 828.9058 897.6844 900.1090 918.2689 936.5777 975.2092 1000.4763 1038.8964 1092.9991 1120.9934 1131.6099 1170.6577 1190.9153 1281.4267 1337.1393 1365.7346 1373.9934 1383.8312 1408.8025 1417.2149 1419.6289 1465.3842 1470.4528 1485.9297 1502.5478 1505.7225 1507.2966 1593.8159 1753.8037 2942.0411 3010.3651 3069.3096 3079.4601 3082.3854 3097.6860 3136.9263 3147.3248 3149.3324 3164.2953 3199.5086 3258.4216 Zero-point correction (Hartree): 0.185593 2-ONO2-3-hexoxyl_ts2.RRtppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25988116 Electronic state : 2-A Cartesian coordinates (Angs): C -0.511093 -1.073418 -0.536452 C 0.252627 -1.143024 0.791114 O -0.702783 0.296824 -0.911687 C -1.753018 -1.957993 -0.521742 H 0.129413 -1.409204 -1.351078 C 2.261388 -1.109215 0.121170 O 0.235571 -0.199024 1.579408 H 0.417845 -2.174196 1.147832 N -1.493845 1.082013 -0.072338 O -1.264268 2.242823 -0.187836 O -2.319338 0.534541 0.593712 C 2.494650 0.099289 -0.719917 H 2.704305 -1.117579 1.109838 H 2.249570 -2.073769 -0.376168 C 2.420527 1.419268 0.037317 H 3.496940 -0.016038 -1.156037 H 1.810813 0.111610 -1.571865 H 2.722421 2.244997 -0.604568 H 1.408673 1.608355 0.388075 H 3.081045 1.402037 0.904865 H -2.331315 -1.845922 0.388737 H -1.432209 -2.995478 -0.614938 H -2.384523 -1.719659 -1.376044 Rotational constants (GHz): 1.4601600 0.9156100 0.7080900 Vibrational harmonic frequencies (cm-1): i441.3648 56.0859 69.0053 82.1311 122.9413 128.0926 165.2100 192.4464 201.0112 248.7752 280.8886 298.8012 319.6033 362.7975 410.4628 500.1371 586.7740 654.7986 683.1741 747.8766 779.5233 805.6325 853.2516 892.8541 906.8284 917.7724 940.5588 966.6138 976.8686 1058.4451 1093.1324 1113.3718 1144.4321 1163.3495 1195.5102 1275.5793 1327.5793 1363.1699 1370.0873 1375.1682 1412.6869 1416.3596 1422.6973 1462.9994 1473.7133 1492.7023 1499.5434 1504.4058 1509.5280 1607.5163 1771.7299 2961.2649 2992.9497 3070.2521 3078.5207 3080.1813 3108.7065 3122.7165 3139.0900 3146.2807 3166.4339 3190.5227 3219.4756 Zero-point correction (Hartree): 0.185627 2-ONO2-3-hexoxyl_ts2.RRtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25875729 Electronic state : 2-A Cartesian coordinates (Angs): C -0.537744 -0.949207 -0.603890 C 0.102121 -1.088568 0.785531 O -0.828849 0.426853 -0.874835 C -1.683430 -1.935391 -0.802048 H 0.206870 -1.142270 -1.375241 C 2.146495 -0.898528 0.338253 O -0.018803 -0.203293 1.630472 H 0.274436 -2.137527 1.082629 N -1.761050 1.053967 -0.050007 O -1.676998 2.238812 -0.088771 O -2.544439 0.367334 0.534283 C 2.337671 0.478521 -0.200634 H 2.505602 -1.086840 1.342734 H 2.261054 -1.735831 -0.343683 C 3.828768 0.775418 -0.406723 H 1.810078 0.596379 -1.148148 H 1.908039 1.199202 0.495203 H 3.963129 1.783028 -0.797686 H 4.372492 0.700647 0.534609 H 4.276394 0.074978 -1.111854 H -2.358473 -1.962781 0.046258 H -1.257652 -2.927673 -0.950626 H -2.245187 -1.670209 -1.696274 Rotational constants (GHz): 1.5981500 0.7056000 0.6002500 Vibrational harmonic frequencies (cm-1): i441.1047 24.5332 66.2368 78.7164 84.7251 119.6960 150.9837 181.2862 207.2193 247.2889 255.7447 285.2837 318.3328 353.0901 400.5154 506.5619 584.3591 640.5142 678.9876 759.7538 778.9541 801.1662 846.3576 906.0992 911.9001 916.5492 927.2447 971.8627 984.3259 1047.3191 1073.4374 1122.6340 1141.5193 1165.9238 1212.0197 1317.8249 1328.2663 1346.0362 1364.1041 1371.8052 1403.8118 1411.8412 1418.1060 1476.8986 1491.1450 1492.6180 1501.7934 1507.3383 1512.0834 1609.4577 1772.3542 2957.8702 3062.5604 3075.7271 3078.2906 3106.4624 3114.2548 3120.3689 3138.1266 3141.4188 3146.3504 3188.3387 3219.1736 Zero-point correction (Hartree): 0.185501 2-ONO2-3-hexoxyl_ts2.RRtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25943377 Electronic state : 2-A Cartesian coordinates (Angs): C -0.798984 -1.128910 -0.458143 C 0.347457 -0.968378 0.542442 O -1.160290 0.153268 -0.989296 C -1.927517 -1.983013 0.109988 H -0.430847 -1.615798 -1.360615 C 1.950931 -0.763495 -0.808952 O 0.459247 0.051135 1.221657 H 0.760658 -1.929100 0.898653 N -1.721881 1.081193 -0.109707 O -1.588297 2.200261 -0.486800 O -2.303397 0.667107 0.846690 C 3.123209 -0.291424 -0.018390 H 1.952477 -1.790947 -1.156262 H 1.465088 -0.052337 -1.468606 C 3.143649 1.217456 0.184174 H 3.139450 -0.804724 0.947595 H 4.033419 -0.614268 -0.537484 H 4.011202 1.519959 0.768226 H 3.186653 1.731704 -0.776398 H 2.245378 1.541212 0.706490 H -2.192169 -1.699334 1.122441 H -1.600554 -3.022717 0.103880 H -2.808169 -1.899594 -0.524687 Rotational constants (GHz): 1.6111000 0.7361800 0.6015600 Vibrational harmonic frequencies (cm-1): i445.2787 20.5739 54.7611 67.8576 112.3108 132.1948 146.3114 184.5621 196.1130 251.7567 262.2477 282.0631 311.4931 365.7901 403.8310 479.5804 576.6714 634.3850 690.4732 741.9540 780.1951 808.6286 864.8039 903.3753 908.6524 915.7847 952.9824 956.1690 974.4947 1056.8239 1088.1980 1109.0936 1144.2334 1160.3518 1189.7095 1280.2731 1331.7215 1365.8949 1368.5560 1373.1005 1410.4372 1416.8545 1418.7868 1457.2967 1472.8539 1488.9763 1502.8654 1505.2621 1511.3339 1613.6059 1774.5796 2951.4178 3021.5202 3059.2224 3069.9157 3079.6165 3105.7535 3119.6292 3137.6624 3147.6163 3155.4658 3189.8082 3218.3218 Zero-point correction (Hartree): 0.185162 2-ONO2-3-hexoxyl_ts2.RRtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26055233 Electronic state : 2-A Cartesian coordinates (Angs): C -0.622732 1.032682 0.575193 C 0.532946 0.643667 -0.348494 O -1.364884 -0.136807 0.946775 C -1.421989 2.206410 0.018819 H -0.226700 1.327812 1.546546 C 1.883334 -0.108689 1.084492 O 0.450503 -0.322074 -1.105625 H 1.211918 1.485349 -0.576388 N -2.067586 -0.801441 -0.059848 O -2.301234 -1.931922 0.222803 O -2.396311 -0.176304 -1.021910 C 2.932457 -0.841629 0.325175 H 2.162686 0.835420 1.542972 H 1.150549 -0.691476 1.630031 C 3.711075 0.040869 -0.643632 H 3.620815 -1.283614 1.056409 H 2.470322 -1.671516 -0.209015 H 4.540391 -0.506960 -1.087119 H 3.063826 0.377203 -1.453015 H 4.119705 0.916325 -0.136107 H -1.653012 2.088674 -1.033907 H -0.832222 3.112610 0.156037 H -2.350313 2.317255 0.576821 Rotational constants (GHz): 1.8269200 0.6432600 0.5740500 Vibrational harmonic frequencies (cm-1): i435.1941 30.4106 55.6871 76.2301 101.7813 121.1639 150.0140 187.8639 205.2972 256.5175 277.7603 289.9522 313.6328 379.2787 405.9236 481.7335 576.8639 640.9342 690.4310 745.9144 782.3524 809.3094 865.9485 893.6475 908.8848 921.7307 933.2571 957.4532 973.8777 1058.3219 1088.2886 1110.2998 1145.4583 1161.7175 1199.0534 1282.7122 1333.1654 1367.6554 1372.7517 1377.0682 1409.7958 1412.6103 1419.4931 1459.4179 1473.4290 1491.0827 1500.6466 1508.4672 1514.6209 1617.1587 1774.3640 2951.8366 3015.5693 3061.1366 3079.4415 3104.4875 3106.3610 3116.8081 3133.3338 3145.5242 3146.9349 3192.3417 3219.2785 Zero-point correction (Hartree): 0.185407 2-ONO2-3-hexoxyl_ts2.RRttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26383114 Electronic state : 2-A Cartesian coordinates (Angs): C 0.191072 0.968194 -0.291335 C -0.391321 0.551315 1.069857 O 1.594356 0.686414 -0.333331 C 0.105374 2.477836 -0.432786 H -0.302318 0.472902 -1.124314 C -1.568369 -1.167484 0.782240 O 0.351406 0.154015 1.967631 H -1.333587 1.076204 1.306516 N 1.921683 -0.651296 -0.398227 O 3.078685 -0.862683 -0.235577 O 1.038493 -1.428452 -0.643940 C -2.291721 -1.114169 -0.520662 H -0.777969 -1.896016 0.887297 H -2.158432 -1.013808 1.678481 C -3.189229 0.107092 -0.689199 H -1.583389 -1.203019 -1.345541 H -2.910668 -2.019715 -0.573190 H -3.783096 0.035354 -1.598528 H -3.873043 0.203865 0.154932 H -2.605138 1.026453 -0.748471 H 0.632318 2.961526 0.388408 H -0.938618 2.787373 -0.409316 H 0.543798 2.796909 -1.375639 Rotational constants (GHz): 1.5035000 0.7715400 0.6738700 Vibrational harmonic frequencies (cm-1): i440.4863 55.6370 75.4855 86.5710 117.3432 144.4185 168.8032 204.9176 221.9296 234.4172 275.6009 297.5432 321.6707 368.8020 421.3054 500.6946 567.6668 686.9636 724.4542 754.5589 764.5866 808.3494 831.8778 900.3902 925.9503 932.9068 950.4124 976.7889 992.0692 1062.6251 1090.5264 1110.7329 1134.9095 1185.8402 1194.9711 1276.8615 1315.5145 1358.2088 1366.3780 1369.2365 1410.2182 1415.2065 1423.7427 1474.9754 1479.7408 1488.9421 1502.1201 1505.2754 1508.1662 1596.4161 1762.0219 2950.3445 3006.4594 3064.1845 3076.6012 3095.1393 3128.1012 3135.9703 3143.8430 3146.9877 3155.2512 3163.4479 3253.1717 Zero-point correction (Hartree): 0.186045 2-ONO2-3-hexoxyl_ts2.RRttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25998361 Electronic state : 2-A Cartesian coordinates (Angs): C -0.380260 0.805370 0.578121 C 0.755349 1.357378 -0.284153 O -1.425824 0.333755 -0.294113 C -0.956852 1.923642 1.428851 H -0.027894 -0.016383 1.191283 C 1.556502 -0.428228 -1.109830 O 0.524552 2.025324 -1.288751 H 1.693440 1.499905 0.283713 N -1.832877 -0.975081 -0.134009 O -2.748973 -1.260486 -0.836127 O -1.247294 -1.671260 0.652011 C 2.764425 -0.811218 -0.322368 H 0.678221 -1.054227 -1.000645 H 1.708468 -0.034787 -2.104832 C 2.476877 -1.188058 1.126789 H 3.216606 -1.671353 -0.833134 H 3.511025 -0.015887 -0.374420 H 3.358096 -1.617911 1.599304 H 2.185987 -0.315606 1.713116 H 1.668130 -1.917970 1.184698 H -1.352391 2.705717 0.783169 H -0.175200 2.349455 2.057883 H -1.750276 1.542639 2.069305 Rotational constants (GHz): 1.2356400 0.8054600 0.6512800 Vibrational harmonic frequencies (cm-1): i423.6434 17.2202 39.9480 63.7431 75.6147 113.1068 176.8364 183.8065 223.0964 231.9105 250.3813 279.6867 324.1674 365.8965 405.9613 485.1926 569.4334 660.6269 678.0451 746.3862 787.8449 813.5152 870.7984 886.6291 899.8358 922.1648 927.8803 977.2805 994.6435 1062.8533 1085.3118 1107.0255 1120.9421 1163.5222 1191.3427 1279.6020 1335.6240 1357.7701 1371.7144 1377.1154 1406.9071 1418.3416 1418.5932 1465.3573 1469.9315 1490.5317 1499.3968 1504.7736 1511.1477 1611.9617 1750.6612 2943.8236 3008.2026 3061.3277 3070.3389 3078.1870 3126.6262 3142.4979 3146.5385 3150.3574 3157.2127 3182.6721 3249.3610 Zero-point correction (Hartree): 0.185190 2-ONO2-3-hexoxyl_ts2.RRttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26137733 Electronic state : 2-A Cartesian coordinates (Angs): C -1.036657 -0.650897 -0.593010 C -0.268245 -1.632695 0.292822 O -1.556698 0.433796 0.197652 C -2.248863 -1.368770 -1.163853 H -0.405373 -0.255706 -1.382431 C 1.551843 -0.589867 0.733104 O -0.663554 -1.913041 1.418206 H 0.345630 -2.343561 -0.291421 N -0.913707 1.649153 0.098940 O -1.385742 2.479616 0.806901 O 0.011945 1.752456 -0.661510 C 2.352068 -0.455115 -0.517874 H 1.111357 0.305194 1.154270 H 1.883804 -1.306835 1.472378 C 3.598824 0.403744 -0.260877 H 2.653553 -1.439484 -0.878882 H 1.761222 0.022424 -1.299881 H 4.194957 0.490710 -1.168418 H 3.310322 1.405314 0.056112 H 4.221870 -0.034946 0.517797 H -2.895127 -1.693033 -0.350159 H -1.925736 -2.245470 -1.724266 H -2.801950 -0.709700 -1.829554 Rotational constants (GHz): 1.1681400 0.8514600 0.6088000 Vibrational harmonic frequencies (cm-1): i352.0997 20.3938 48.4321 64.9016 93.7318 120.7057 144.2923 195.2508 230.8904 241.4603 250.9598 269.5994 302.2433 354.6318 396.7737 486.1659 561.6736 623.5621 703.8535 756.0146 779.2817 814.5086 852.8118 887.0095 910.3785 919.2123 926.4094 982.6184 996.7875 1046.2419 1056.4927 1110.5666 1121.6015 1171.7606 1208.8337 1311.5926 1328.6810 1338.7872 1356.1087 1370.6753 1402.3844 1407.3997 1419.2713 1475.7338 1490.3636 1491.8036 1499.8880 1500.2879 1509.5619 1630.2634 1750.9330 2935.9938 3065.0228 3071.8531 3074.5568 3113.6883 3140.6269 3143.9586 3150.9283 3151.2511 3158.2452 3171.7789 3242.8456 Zero-point correction (Hartree): 0.185339 2-ONO2-3-hexoxyl_ts2.RRtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26481920 Electronic state : 2-A Cartesian coordinates (Angs): C 1.004057 1.064442 -0.296179 C -0.274057 0.978908 0.562765 O 1.924267 0.051069 0.121438 C 1.720366 2.375527 -0.039431 H 0.791635 0.940096 -1.356355 C -1.760285 0.678407 -0.885735 O -0.424821 0.060857 1.366330 H -0.753837 1.957002 0.743608 N 1.550725 -1.243757 -0.191681 O 2.208808 -2.065834 0.356609 O 0.664807 -1.390956 -0.987741 C -2.998380 0.341895 -0.126257 H -1.694975 1.659492 -1.344604 H -1.269793 -0.119946 -1.428547 C -3.084192 -1.132291 0.245763 H -3.058117 0.965058 0.771108 H -3.861136 0.627470 -0.739702 H -3.995649 -1.341752 0.803209 H -3.084332 -1.752967 -0.650683 H -2.230636 -1.417244 0.858152 H 1.953744 2.479044 1.019366 H 1.076159 3.201615 -0.338359 H 2.642315 2.426016 -0.614062 Rotational constants (GHz): 1.4573400 0.7948000 0.6057700 Vibrational harmonic frequencies (cm-1): i443.2883 31.2614 73.7188 76.2116 123.0514 133.1543 157.3444 191.4299 210.8456 230.5018 260.8643 288.8928 327.4795 368.4283 401.3798 498.6774 576.2066 640.4635 703.2359 745.1677 750.1958 810.4848 858.1213 903.0222 927.0308 929.7696 951.6125 965.9121 988.1917 1067.0818 1090.0878 1109.0724 1139.9473 1185.2250 1190.4132 1278.6367 1321.4940 1352.1597 1365.0144 1373.8680 1411.3028 1417.0419 1420.0660 1460.2918 1475.1689 1489.2281 1502.5199 1503.4010 1510.5983 1605.9932 1765.4172 2946.2947 3019.9532 3057.4874 3070.1011 3074.9133 3116.7495 3125.8719 3137.7333 3151.4967 3155.8677 3163.3110 3230.8736 Zero-point correction (Hartree): 0.185460 2-ONO2-3-hexoxyl_ts2.RRtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26553805 Electronic state : 2-A Cartesian coordinates (Angs): C -0.748332 1.088340 0.377552 C 0.497049 0.646464 -0.416060 O -1.910135 0.461464 -0.175401 C -0.982998 2.575427 0.199448 H -0.670589 0.832652 1.432743 C 1.695028 -0.249151 1.059943 O 0.413552 -0.220413 -1.282865 H 1.278064 1.425289 -0.477779 N -2.004183 -0.900112 0.048929 O -2.845773 -1.424802 -0.603655 O -1.283360 -1.378702 0.880635 C 2.776798 -0.950810 0.315901 H 1.965710 0.646158 1.612619 H 0.915313 -0.852710 1.504495 C 3.647607 -0.027173 -0.528213 H 3.399369 -1.467469 1.057270 H 2.331943 -1.724765 -0.309535 H 4.501112 -0.565199 -0.936453 H 3.076665 0.372707 -1.365579 H 4.028622 0.805680 0.065490 H -1.086928 2.819082 -0.856991 H -0.133178 3.124400 0.603302 H -1.882012 2.886005 0.726773 Rotational constants (GHz): 1.6593600 0.6877100 0.5748300 Vibrational harmonic frequencies (cm-1): i427.3766 45.8756 73.2845 84.7955 109.4516 124.1575 157.2450 193.5053 220.9039 237.2520 273.7673 293.0427 329.9391 376.1163 407.2845 498.1655 576.5793 640.4613 702.8141 744.9614 750.1672 811.5150 859.5009 898.1849 924.7744 929.8184 937.6185 964.8468 989.4801 1069.6430 1092.6640 1112.4927 1139.7357 1186.2629 1196.6371 1281.5898 1323.7537 1353.8994 1371.9020 1380.4492 1410.4767 1412.8144 1421.3450 1459.4959 1474.5105 1490.5640 1501.0029 1504.0825 1517.6052 1613.1433 1765.8212 2947.9108 3013.4737 3060.5112 3075.0674 3104.3040 3115.7065 3119.6517 3132.9223 3145.6867 3151.9061 3162.8129 3235.6478 Zero-point correction (Hartree): 0.185673 2-ONO2-3-hexoxyl_ts2.RRtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26417184 Electronic state : 2-A Cartesian coordinates (Angs): C 0.916905 1.040954 -0.386109 C -0.209356 0.837624 0.647604 O 2.050140 0.252652 -0.009443 C 1.404455 2.475716 -0.357570 H 0.602731 0.757536 -1.388737 C -1.794235 0.152264 -0.552074 O -0.112069 -0.021996 1.518164 H -0.826775 1.738519 0.815989 N 1.893283 -1.112606 -0.173547 O 2.748148 -1.747362 0.351575 O 0.971499 -1.491191 -0.841970 C -2.924926 -0.069581 0.391488 H -1.865921 0.991385 -1.237915 H -1.283215 -0.718373 -0.942873 C -4.147008 -0.634717 -0.342813 H -2.606808 -0.759937 1.172034 H -3.195788 0.868622 0.879976 H -4.967034 -0.800167 0.354732 H -4.492432 0.050298 -1.117043 H -3.907032 -1.586025 -0.816653 H 1.743958 2.741662 0.642588 H 0.586164 3.138637 -0.636629 H 2.222416 2.615696 -1.060404 Rotational constants (GHz): 1.6156300 0.6289400 0.5251400 Vibrational harmonic frequencies (cm-1): i409.4880 43.8567 61.4276 77.1395 88.6225 112.2517 130.3651 188.7863 216.7317 232.8712 249.1363 286.7695 323.2572 354.7666 388.1819 496.8543 576.0754 631.2634 698.6288 749.1190 762.5837 811.1430 856.2896 911.5020 915.9588 924.8548 931.0536 973.4370 988.1274 1053.8293 1077.9203 1126.5514 1141.2341 1186.3459 1214.2969 1316.4820 1320.0211 1338.3208 1355.0694 1370.7164 1404.0792 1410.8994 1420.6897 1479.6276 1489.6846 1494.3862 1501.2344 1503.6170 1512.9136 1616.2553 1766.1491 2940.7950 3063.6256 3067.3911 3074.4960 3113.8572 3118.4727 3122.1136 3139.0963 3141.3321 3150.6009 3163.6049 3231.1068 Zero-point correction (Hartree): 0.185461 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.2-ONO2-3-hexoxyl.15Hshift.RRupt 7.016e+42 0.23 0.23 4.722e+42 18.4 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmt 8.128e+42 0.42 0.42 4.012e+42 15.7 TS.2-ONO2-3-hexoxyl.15Hshift.RRupp 6.412e+42 0.36 0.36 3.511e+42 13.7 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtp 2.964e+42 0.00 0.00 2.964e+42 11.6 TS.2-ONO2-3-hexoxyl.15Hshift.RRumt 7.019e+42 0.51 0.51 2.955e+42 11.5 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtt 4.523e+42 0.37 0.37 2.430e+42 9.48 TS.2-ONO2-3-hexoxyl.15Hshift.RRutt 6.372e+42 0.79 0.79 1.673e+42 6.53 TS.2-ONO2-3-hexoxyl.15Hshift.RRump 5.369e+42 0.73 0.73 1.562e+42 6.1 TS.2-ONO2-3-hexoxyl.15Hshift.RRutp 1.000e+43 1.35 1.35 1.027e+42 4.01 TS.2-ONO2-3-hexoxyl.15Hshift.RRdpt 7.950e+42 1.67 1.67 4.729e+41 1.85 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmp 2.606e+42 1.54 1.54 1.950e+41 0.761 TS.2-ONO2-3-hexoxyl.15Hshift.RRutm 8.169e+42 2.97 2.97 5.396e+40 0.211 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtm 4.407e+42 2.76 2.76 4.183e+40 0.163 TS.2-ONO2-3-hexoxyl.15Hshift.RRumm 5.773e+42 4.47 4.47 3.055e+39 0.0119 TS.2-ONO2-3-hexoxyl.15Hshift.RRupm 6.582e+42 5.01 5.01 1.405e+39 0.00548 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmm 2.025e+42 4.50 4.50 1.020e+39 0.00398 TS.2-ONO2-3-hexoxyl.15Hshift.RRdpm 4.604e+42 5.50 5.50 4.260e+38 0.00166 Total 2.563e+43 100 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26439180 Electronic state : 2-A Cartesian coordinates (Angs): C -2.003954 -1.200511 0.889313 C -1.656680 -1.205660 -0.578736 C -0.904322 1.212985 -0.280462 O -1.246397 1.129155 1.059032 C -1.703926 0.217053 -1.143393 H -1.550405 -0.114776 1.268205 H -3.066252 -1.104897 1.102267 H -1.520814 -1.957426 1.499734 H -2.374704 -1.815711 -1.133967 H -0.682435 -1.658763 -0.747704 H -1.340255 0.246771 -2.171221 H -2.740247 0.557907 -1.146193 H -1.235307 2.215253 -0.595388 C 0.608154 1.242671 -0.575380 O 1.225120 -0.033642 -0.919961 C 1.404363 2.032164 0.442992 H 0.707726 1.716887 -1.553268 N 1.450901 -0.939836 0.086655 O 0.997188 -0.707454 1.170742 O 2.074475 -1.892034 -0.273151 H 1.233275 1.668310 1.450284 H 1.082083 3.072331 0.397013 H 2.466125 1.992553 0.204347 Rotational constants (GHz): 1.4008400 1.0761100 0.8258400 Vibrational harmonic frequencies (cm-1): i1414.5233 55.3394 82.0139 130.0778 134.6121 186.0976 222.1045 263.5804 278.3472 289.8425 354.7422 396.8602 449.2190 467.5276 550.9196 570.3183 668.5427 709.7189 763.2632 808.6258 827.7625 863.3460 875.8759 909.2970 926.7993 957.9048 1007.1460 1018.7217 1067.3257 1083.6589 1101.1570 1132.8667 1170.4684 1191.9475 1211.7918 1265.4474 1276.5454 1286.2597 1343.9397 1350.1737 1368.6653 1376.8815 1394.0925 1416.9080 1428.1531 1457.9652 1479.7025 1487.1463 1504.1220 1510.2713 1550.3972 1747.8478 2968.7190 3051.6844 3074.7889 3080.2164 3090.2486 3108.2371 3118.1533 3141.5200 3145.7779 3192.0242 3193.9587 Zero-point correction (Hartree): 0.184845 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26928615 Electronic state : 2-A Cartesian coordinates (Angs): C 2.904606 -0.631176 -0.531515 C 1.598023 -1.361928 -0.720116 C 0.612699 0.209063 0.990152 O 1.864732 0.775203 1.203350 C 0.755138 -1.258879 0.552742 H 2.595076 0.276225 0.282063 H 3.658516 -1.183010 0.024697 H 3.317939 -0.134442 -1.405007 H 1.782358 -2.417870 -0.935172 H 1.039027 -0.961329 -1.564633 H -0.216966 -1.733017 0.425735 H 1.263467 -1.773861 1.369405 H 0.122243 0.197371 1.969533 C -0.238509 1.098769 0.042131 O -1.179144 0.317732 -0.741443 C 0.554548 1.869852 -0.993622 H -0.819596 1.795620 0.643817 N -2.226731 -0.224500 -0.036990 O -2.290641 0.006279 1.140137 O -2.960422 -0.880524 -0.709185 H 1.121789 1.208685 -1.645105 H 1.251012 2.529727 -0.484432 H -0.122993 2.463686 -1.603480 Rotational constants (GHz): 1.8449400 0.7506400 0.7035300 Vibrational harmonic frequencies (cm-1): i1547.8978 55.7384 72.1218 108.6149 123.3892 204.6920 238.2054 240.6935 307.6548 341.9215 365.4355 417.2128 425.3306 477.8828 488.6256 628.0088 645.5421 721.1841 753.5870 788.0173 824.5231 857.9051 883.8464 913.8385 932.8140 961.1857 998.3530 1053.1940 1072.1267 1079.5106 1113.4541 1127.5084 1150.5220 1198.6689 1205.7620 1249.5973 1272.0690 1280.6752 1339.6094 1348.8114 1360.5364 1373.8110 1378.7593 1414.1133 1421.4507 1460.0424 1484.0685 1491.7265 1503.3432 1507.5105 1533.5372 1747.2379 3035.9207 3054.5302 3081.6239 3091.6849 3105.5942 3112.0373 3119.7860 3136.6541 3166.4251 3180.4373 3185.5497 Zero-point correction (Hartree): 0.185020 TS.2-ONO2-3-hexoxyl.15Hshift.RRdmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27055056 Electronic state : 2-A Cartesian coordinates (Angs): C 2.168038 -1.362133 -0.828426 C 1.794143 -1.352138 0.634865 C 1.154085 1.091167 0.290177 O 1.652276 1.042659 -1.004579 C 1.867497 0.072692 1.196765 H 1.865603 -0.223790 -1.209171 H 3.236430 -1.396867 -1.028337 H 1.603239 -2.042079 -1.459306 H 2.483730 -1.979962 1.205078 H 0.797609 -1.763378 0.771921 H 1.458714 0.122537 2.206893 H 2.912865 0.381421 1.248752 H 1.411471 2.086479 0.681324 C -0.377702 1.033505 0.320609 O -0.724571 -0.225129 -0.309726 C -1.006201 2.179174 -0.442547 H -0.721933 1.002355 1.353703 N -1.965981 -0.729069 -0.004796 O -2.658042 -0.112080 0.756992 O -2.197697 -1.762562 -0.553343 H -0.614916 2.194570 -1.458358 H -0.756597 3.121970 0.043643 H -2.089232 2.083519 -0.465991 Rotational constants (GHz): 1.5557500 0.8562000 0.6772300 Vibrational harmonic frequencies (cm-1): i1377.4590 41.5985 57.3998 81.2832 99.1222 183.7128 230.1935 232.4059 262.6376 297.0916 345.2475 387.6799 448.6635 474.0879 547.9441 598.4698 655.8962 700.4208 796.8645 819.9486 825.0196 862.6460 886.1056 916.8036 934.8761 978.5906 1007.5924 1036.1047 1070.8308 1075.4494 1111.6165 1134.6216 1160.7069 1181.1328 1204.0902 1250.0876 1277.6561 1283.9215 1344.6599 1352.1980 1356.7293 1364.5945 1382.1944 1413.5881 1423.9696 1454.5678 1481.4683 1494.8114 1497.2959 1502.1056 1532.8604 1745.9058 2989.2834 3054.9771 3072.4766 3077.5436 3107.9190 3110.9871 3116.1241 3142.0553 3151.9464 3168.1978 3190.9308 Zero-point correction (Hartree): 0.184504 TS.2-ONO2-3-hexoxyl.15Hshift.RRdpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26283375 Electronic state : 2-A Cartesian coordinates (Angs): C -2.870996 -0.632680 0.599851 C -1.669118 -1.463270 0.218034 C -0.774210 0.627614 -0.927002 O -1.976923 1.279478 -0.673474 C -0.994928 -0.890133 -1.031148 H -2.594907 0.489969 0.141971 H -3.784815 -0.872451 0.061394 H -3.045525 -0.496354 1.663657 H -1.976814 -2.489269 -0.000557 H -0.953499 -1.517456 1.032836 H -0.061968 -1.405038 -1.250894 H -1.656799 -1.030435 -1.888305 H -0.459477 0.948703 -1.930152 C 0.284730 1.193451 0.040735 O 1.635156 0.836572 -0.372728 C 0.019928 1.108240 1.532924 H 0.319741 2.255697 -0.203771 N 2.159232 -0.372681 0.011367 O 1.464821 -1.128471 0.635243 O 3.287064 -0.524456 -0.341055 H -0.087595 0.099907 1.910829 H -0.896951 1.662270 1.728272 H 0.830602 1.598907 2.070904 Rotational constants (GHz): 1.9263600 0.7581700 0.6883000 Vibrational harmonic frequencies (cm-1): i1432.5812 45.6327 66.3249 86.9188 121.5632 181.8437 229.1788 267.1303 284.2826 303.7414 358.2679 397.2944 425.8801 467.3013 498.3857 631.1116 659.7004 706.3687 765.4711 779.8747 821.5062 854.4476 876.7317 905.9950 931.2135 957.3880 997.9206 1059.2202 1072.7825 1088.2917 1110.0600 1125.2949 1166.5311 1200.6439 1212.6856 1262.6071 1281.1174 1285.4967 1346.2823 1351.8922 1373.0040 1383.0735 1391.7653 1412.5352 1422.2120 1457.6022 1482.2478 1490.3253 1502.4647 1519.4654 1531.7968 1746.7033 2992.6163 3055.2206 3073.5037 3086.8750 3097.6306 3106.0589 3139.4852 3148.6855 3154.0536 3185.5950 3218.1666 Zero-point correction (Hartree): 0.184886 TS.2-ONO2-3-hexoxyl.15Hshift.RRdpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26868574 Electronic state : 2-A Cartesian coordinates (Angs): C 3.406507 -0.243656 0.404891 C 2.469048 0.837838 0.877906 C 0.848439 0.071470 -0.951931 O 1.751893 -0.930503 -1.279527 C 1.532097 1.265727 -0.254906 H 2.704436 -0.857714 -0.411755 H 4.228944 0.104507 -0.215720 H 3.730205 -0.964522 1.150457 H 3.036675 1.715979 1.198980 H 1.905402 0.497969 1.742161 H 0.770621 1.962992 0.093463 H 2.120638 1.777425 -1.018334 H 0.459197 0.466216 -1.900417 C -0.357744 -0.547494 -0.225421 O -1.310913 0.540904 -0.148515 C -0.094142 -1.136827 1.144535 H -0.762463 -1.307666 -0.890864 N -2.630495 0.174098 0.013883 O -2.893217 -0.995637 0.014033 O -3.363659 1.105846 0.131480 H 0.002745 -0.348317 1.888372 H 0.826863 -1.718722 1.115331 H -0.907858 -1.794058 1.440925 Rotational constants (GHz): 2.4483500 0.5736200 0.5495000 Vibrational harmonic frequencies (cm-1): i1429.5624 38.3685 71.9928 81.0767 92.7651 181.5433 216.3613 261.3516 272.6079 309.1663 358.0560 393.7875 430.7615 459.0733 499.1804 623.9388 657.4815 715.2041 752.4355 802.4939 821.8107 853.7273 886.2039 903.7961 928.1324 967.4434 985.2184 1056.1453 1075.2148 1091.6564 1108.5820 1126.6069 1165.3769 1198.7327 1213.0988 1256.0452 1278.9152 1285.4887 1343.9568 1351.7585 1363.7518 1380.8918 1384.2690 1412.8222 1427.7959 1459.1216 1477.7117 1489.4854 1501.0065 1519.0830 1546.1412 1753.7364 2999.3960 3050.6661 3075.5272 3078.9826 3105.2833 3120.8957 3126.4038 3147.4933 3157.1105 3166.5566 3185.9355 Zero-point correction (Hartree): 0.184636 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26710166 Electronic state : 2-A Cartesian coordinates (Angs): C -3.047843 -1.018361 -0.544783 C -2.877437 0.452424 -0.250201 C -0.600040 -0.122987 0.647008 O -0.852844 -1.478152 0.465076 C -1.908295 0.637799 0.921283 H -1.937626 -1.500717 -0.203274 H -3.731266 -1.537193 0.122848 H -3.198298 -1.293331 -1.584534 H -3.837899 0.905781 0.007419 H -2.510158 0.981042 -1.131055 H -1.712011 1.690449 1.121084 H -2.343078 0.204454 1.822902 H 0.024323 -0.040608 1.542825 C 0.159132 0.456172 -0.552349 O 1.344312 -0.324756 -0.857918 C 0.426700 1.950147 -0.496738 H -0.417583 0.222460 -1.448392 N 2.385949 -0.280530 0.035868 O 2.266991 0.402441 1.018463 O 3.315393 -0.946511 -0.294773 H 0.752363 2.271400 0.489025 H -0.485430 2.486066 -0.757365 H 1.190896 2.218569 -1.224654 Rotational constants (GHz): 2.2498900 0.6541500 0.5961000 Vibrational harmonic frequencies (cm-1): i1563.2939 45.0080 68.4625 86.8711 124.9630 196.8053 208.6598 250.7468 301.6002 352.5404 383.7697 401.7849 432.6274 461.9298 527.2366 565.9939 644.1797 683.3893 756.7997 821.9684 840.6687 865.7311 888.5538 916.3305 934.6637 980.5516 988.5953 1034.1086 1055.4612 1101.3853 1120.8966 1143.6926 1163.4625 1185.1389 1201.7073 1243.5608 1270.4323 1278.7604 1306.5301 1346.7090 1363.5215 1371.8607 1399.5344 1414.1176 1424.4423 1460.1041 1484.8146 1496.6567 1503.4553 1509.4154 1536.9850 1748.2746 3051.1398 3055.8351 3077.9588 3080.9510 3094.7133 3103.2046 3111.0461 3133.1128 3145.4442 3171.3066 3190.6705 Zero-point correction (Hartree): 0.184784 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43360787 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32519156 T1 diagnostic: 0.020232 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27857663 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30573301 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28761432 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31171717 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.06671284 E(UHF/Aug-CC-pVTZ) (Hartree): -588.05520765 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27145786 Electronic state : 2-A Cartesian coordinates (Angs): C -2.013257 -1.732046 -0.016950 C -2.301307 -0.473694 -0.794133 C -0.723442 0.745165 0.744192 O -0.461323 -0.451564 1.393972 C -2.125587 0.749244 0.109927 H -1.102372 -1.359938 0.738763 H -2.798027 -2.031348 0.674104 H -1.605710 -2.565323 -0.580894 H -3.324187 -0.483193 -1.180451 H -1.636321 -0.411459 -1.654930 H -2.281975 1.677972 -0.441203 H -2.859558 0.715778 0.916376 H -0.708772 1.514374 1.529866 C 0.358823 1.124702 -0.293087 O 1.622359 0.564037 0.099970 C 0.590610 2.619847 -0.343910 H 0.111703 0.743407 -1.280286 N 1.779025 -0.779490 -0.184268 O 1.010514 -1.287966 -0.954462 O 2.717747 -1.264877 0.359790 H 0.961957 2.976202 0.616310 H -0.349359 3.126787 -0.560143 H 1.310043 2.876823 -1.118040 Rotational constants (GHz): 1.4792100 0.9677600 0.7132200 Vibrational harmonic frequencies (cm-1): i1428.5749 45.5431 74.3374 107.4104 142.9667 206.0026 214.4562 253.5802 282.9482 328.7384 359.5188 409.5515 431.5171 461.8911 516.0646 604.1030 643.1091 681.8221 743.6831 813.8522 840.2716 857.8882 888.8930 918.8471 925.9198 976.7897 988.4689 1047.8161 1059.2603 1093.9684 1129.6336 1145.9072 1176.1056 1177.4024 1207.0128 1248.1393 1269.0180 1276.2502 1322.4331 1347.3653 1358.7439 1372.4949 1406.5638 1413.6765 1421.7435 1457.4183 1479.8814 1489.0263 1493.0728 1505.8190 1550.6205 1758.0519 2986.5354 3052.7861 3072.0527 3074.7515 3105.0589 3111.1066 3122.3430 3136.7304 3151.3986 3161.1380 3194.2482 Zero-point correction (Hartree): 0.184745 TS.2-ONO2-3-hexoxyl.15Hshift.RRdtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27078273 Electronic state : 2-A Cartesian coordinates (Angs): C 2.777459 -1.138470 0.927997 C 2.721519 0.359978 0.754770 C 0.911846 -0.021329 -0.936680 O 1.067319 -1.398806 -0.821897 C 2.241894 0.695521 -0.659885 H 1.858774 -1.536645 0.172189 H 3.652395 -1.612167 0.489533 H 2.551068 -1.523570 1.917794 H 3.707922 0.802492 0.914559 H 2.053505 0.806246 1.492977 H 2.146299 1.769540 -0.812170 H 2.963040 0.320231 -1.387219 H 0.631907 0.171933 -1.981313 C -0.228782 0.472893 -0.042758 O -1.396515 -0.147550 -0.629118 C -0.407327 1.976899 -0.015590 H -0.099364 0.064955 0.958172 N -2.475608 -0.303406 0.210800 O -2.354079 0.034942 1.356940 O -3.427042 -0.772754 -0.329986 H -0.424900 2.376513 -1.030148 H 0.408997 2.446010 0.531550 H -1.337508 2.238688 0.483850 Rotational constants (GHz): 2.0937000 0.6167400 0.5838000 Vibrational harmonic frequencies (cm-1): i1541.5776 53.1606 71.2294 94.5028 107.6329 164.4877 239.0921 250.1943 260.9300 364.6717 377.5477 405.7333 446.7785 470.1581 519.0212 562.8997 639.5224 698.9006 741.0195 821.8189 853.8695 864.9361 896.2533 918.4376 928.1135 982.2323 989.0162 1043.9632 1055.2844 1098.2332 1123.2709 1141.2663 1160.3967 1184.8949 1202.0007 1242.1462 1269.6557 1278.4267 1306.3887 1346.9218 1363.0361 1365.3980 1391.4141 1416.4503 1424.5956 1460.0584 1483.1413 1495.8583 1498.2524 1510.5642 1538.3499 1751.1685 3008.0645 3055.0944 3071.5137 3080.5113 3099.8173 3110.0068 3122.8563 3134.5214 3148.7526 3159.8647 3190.2875 Zero-point correction (Hartree): 0.184656 TS.2-ONO2-3-hexoxyl.15Hshift.RRumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26416231 Electronic state : 2-A Cartesian coordinates (Angs): C 2.719866 0.897271 0.773537 C 2.925122 -0.097666 -0.339662 C 0.632025 -0.980157 0.084557 O 0.511270 -0.115447 1.170227 C 1.579031 -0.415196 -0.982636 H 1.654639 0.513436 1.258737 H 3.449687 0.886749 1.577894 H 2.482898 1.904690 0.438529 H 3.375631 -1.013498 0.047451 H 3.607743 0.303727 -1.093652 H 1.138685 0.493972 -1.395860 H 1.681018 -1.141746 -1.790066 H 1.006058 -1.963868 0.406201 C -0.780854 -1.201456 -0.478465 O -1.277409 0.036626 -1.039148 C -1.711530 -1.910743 0.487331 H -0.686343 -1.794071 -1.389499 N -1.561910 1.070858 -0.141507 O -2.237031 0.810297 0.805971 O -1.140915 2.126968 -0.498039 H -1.690699 -1.460506 1.474196 H -1.382874 -2.947345 0.565210 H -2.732352 -1.897409 0.111355 Rotational constants (GHz): 1.6489200 0.8530900 0.7128200 Vibrational harmonic frequencies (cm-1): i1365.2460 39.7488 58.2054 87.8676 130.2274 192.9857 216.2018 243.0671 284.4145 309.9376 339.1976 395.8618 441.5400 478.0032 514.5310 591.6425 636.9255 700.1958 747.2888 808.1247 832.3511 889.6664 893.4272 917.5310 922.6756 950.4676 993.6977 1017.3883 1055.5247 1084.9664 1132.2599 1147.4987 1159.7811 1171.6786 1231.5127 1255.1411 1275.2767 1311.4147 1337.5081 1356.2571 1369.5750 1372.1624 1381.5715 1419.2879 1426.5674 1458.4172 1479.8005 1489.7669 1492.6586 1508.6399 1568.5746 1764.7678 2983.4896 3048.1932 3071.9682 3079.3297 3091.9923 3097.3451 3108.0063 3125.2843 3150.5550 3188.1030 3188.4945 Zero-point correction (Hartree): 0.184569 TS.2-ONO2-3-hexoxyl.15Hshift.RRump ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27024284 Electronic state : 2-A Cartesian coordinates (Angs): C 3.115602 -0.597782 -0.754429 C 2.563130 -1.102173 0.554691 C 0.830475 0.678090 0.448487 O 1.384844 1.151744 -0.738533 C 1.062525 -0.827719 0.612922 H 2.449770 0.424367 -0.937005 H 4.158612 -0.294724 -0.757178 H 2.860699 -1.210230 -1.616326 H 3.056730 -0.605544 1.391835 H 2.745870 -2.174368 0.663618 H 0.566619 -1.354209 -0.206592 H 0.624863 -1.167217 1.551185 H 1.273026 1.192196 1.316118 C -0.658256 1.057449 0.462539 O -1.378863 0.320480 -0.552098 C -0.887472 2.518666 0.137230 H -1.068989 0.799611 1.435353 N -2.005414 -0.841902 -0.153835 O -1.994323 -1.132482 1.010685 O -2.508657 -1.428770 -1.059844 H -0.553267 2.733830 -0.874983 H -0.313947 3.135079 0.828327 H -1.942126 2.767565 0.232172 Rotational constants (GHz): 1.5462700 0.7743500 0.6207700 Vibrational harmonic frequencies (cm-1): i1394.8926 56.5063 65.1083 98.0746 101.0543 185.8013 228.5133 232.3157 271.3861 297.9235 311.2637 391.7602 455.2329 480.1081 513.4795 577.7787 632.4483 718.0022 762.6241 814.8533 821.0783 893.6567 900.0408 926.7331 931.9998 976.6727 1000.3354 1024.9098 1054.9269 1074.8460 1133.1731 1144.9605 1164.9145 1182.7566 1231.5943 1256.9838 1278.1921 1314.3857 1345.9224 1356.4511 1361.5912 1373.5874 1386.4204 1417.7914 1425.3923 1458.8043 1480.5507 1488.7517 1491.2708 1502.5502 1565.3138 1750.0437 2972.8559 3052.6063 3063.3945 3080.7059 3096.4556 3109.0973 3130.3690 3139.9630 3156.0487 3171.0438 3188.3910 Zero-point correction (Hartree): 0.184695 TS.2-ONO2-3-hexoxyl.15Hshift.RRumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27047742 Electronic state : 2-A Cartesian coordinates (Angs): C 3.388103 -0.499462 -0.728754 C 2.984793 -0.785706 0.696109 C 0.980632 0.645601 0.354187 O 1.397423 0.934191 -0.943939 C 1.463690 -0.736702 0.807973 H 2.558510 0.346909 -1.067466 H 4.366874 -0.052115 -0.875909 H 3.197922 -1.315503 -1.422142 H 3.426422 -0.049891 1.370491 H 3.347655 -1.768141 1.009373 H 1.017261 -1.494069 0.162436 H 1.129910 -0.918406 1.830782 H 1.366433 1.397004 1.060307 C -0.545141 0.776373 0.419296 O -1.067909 -0.307716 -0.384587 C -1.043837 2.106750 -0.102500 H -0.850829 0.611544 1.451689 N -2.362293 -0.680046 -0.104382 O -2.927044 -0.129484 0.801121 O -2.767539 -1.541002 -0.821118 H -0.762805 2.219345 -1.147535 H -0.586280 2.914119 0.468657 H -2.123902 2.180497 0.000304 Rotational constants (GHz): 2.0432500 0.6081600 0.5462900 Vibrational harmonic frequencies (cm-1): i1385.0081 57.2551 66.1326 74.9398 108.6754 182.7546 214.6287 225.7470 260.8369 273.9050 336.7137 396.0327 458.3588 479.7630 510.3120 583.7516 618.5332 699.9082 787.7095 820.0507 823.8070 889.8471 895.1749 924.9777 937.1005 980.5006 999.5486 1030.6597 1058.9197 1079.6504 1134.2792 1149.0361 1155.2379 1179.0522 1231.7527 1257.0142 1276.4905 1314.8175 1347.8752 1358.6320 1364.5466 1371.4554 1383.6008 1417.1807 1425.0711 1459.0996 1481.3448 1492.1662 1492.9763 1503.3179 1566.8404 1749.1565 2974.8967 3051.3109 3073.8082 3079.3070 3093.7166 3108.6848 3113.6507 3127.5118 3153.2757 3170.5968 3187.8773 Zero-point correction (Hartree): 0.184581 TS.2-ONO2-3-hexoxyl.15Hshift.RRupm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26368948 Electronic state : 2-A Cartesian coordinates (Angs): C -3.461041 -0.385887 0.210984 C -2.415397 -1.442492 -0.034987 C -0.799009 0.343230 -0.626527 O -1.798549 1.301734 -0.450822 C -1.027423 -0.880096 0.267186 H -2.892245 0.628648 -0.183142 H -4.380017 -0.469643 -0.362186 H -3.647770 -0.172620 1.261187 H -2.453324 -1.776584 -1.073342 H -2.597548 -2.319857 0.591257 H -0.957618 -0.590855 1.316920 H -0.260122 -1.627573 0.074039 H -0.769379 -0.001621 -1.669530 C 0.511317 1.124320 -0.383003 O 1.656101 0.352499 -0.838737 C 0.648967 1.792143 0.971405 H 0.528809 1.905327 -1.142494 N 2.256488 -0.546607 0.013909 O 1.790157 -0.703968 1.107297 O 3.208331 -1.074568 -0.471006 H 0.409295 1.135928 1.800087 H -0.033383 2.638997 0.986140 H 1.665085 2.163227 1.099488 Rotational constants (GHz): 2.0160400 0.6699400 0.5859500 Vibrational harmonic frequencies (cm-1): i1329.9465 41.1602 58.6614 86.3949 133.9375 193.5489 211.4612 232.3237 294.9388 296.8115 331.7756 399.0434 424.2344 470.2754 513.8345 590.7038 639.0918 700.8835 770.4202 799.3526 819.7886 870.6173 891.3390 920.6522 931.0809 958.1472 996.7911 1047.3522 1062.8241 1109.7105 1121.9437 1139.1950 1167.7471 1194.0617 1234.3831 1256.9817 1278.3921 1326.4705 1350.5381 1360.6477 1368.2141 1378.2665 1408.2782 1414.9559 1428.6677 1457.8193 1473.4568 1489.0666 1493.5133 1511.3220 1575.2291 1750.6993 2995.0261 3051.5937 3080.8415 3089.8013 3097.3375 3104.1885 3107.3413 3142.9760 3158.1850 3185.4894 3195.2375 Zero-point correction (Hartree): 0.184953 TS.2-ONO2-3-hexoxyl.15Hshift.RRupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27101845 Electronic state : 2-A Cartesian coordinates (Angs): C 3.455831 -0.547885 0.311827 C 2.526188 -1.226622 -0.663556 C 0.650711 0.027349 0.352578 O 1.520529 0.662076 1.238177 C 1.349157 -0.301892 -0.969091 H 2.670125 0.084259 1.029082 H 4.023781 -1.195517 0.973412 H 4.069735 0.237681 -0.123224 H 2.154171 -2.162983 -0.245072 H 3.053628 -1.474002 -1.588547 H 1.720314 0.621129 -1.418864 H 0.640172 -0.760726 -1.658691 H 0.267745 -0.905638 0.787449 C -0.548605 0.980665 0.186778 O -1.573070 0.315323 -0.587640 C -0.242255 2.253627 -0.569354 H -0.945418 1.202357 1.173892 N -2.385295 -0.565525 0.103690 O -2.233889 -0.664958 1.288225 O -3.165066 -1.125724 -0.601211 H -0.038263 2.045750 -1.617980 H 0.632147 2.722841 -0.122435 H -1.085278 2.938332 -0.510348 Rotational constants (GHz): 1.8886600 0.6266100 0.5784900 Vibrational harmonic frequencies (cm-1): i1394.4781 55.0507 62.4035 73.3388 115.3078 200.3675 212.2909 249.8668 266.5587 293.8471 352.6892 403.0400 410.4355 474.9791 517.8748 596.6621 632.9615 699.6228 747.8516 811.1852 819.6728 887.2900 902.0451 926.0916 927.5201 962.9661 994.4776 1050.9303 1056.4076 1094.4077 1130.2459 1130.8998 1170.1157 1201.4236 1232.6900 1253.5517 1278.0375 1322.7597 1346.9658 1353.2058 1365.9300 1378.1465 1396.3584 1414.7523 1426.6895 1458.4390 1481.2609 1490.5291 1496.0809 1510.3322 1556.2686 1756.1243 3008.3748 3051.8280 3070.0389 3083.0320 3098.3068 3107.7334 3127.1789 3139.4645 3163.1245 3165.3978 3186.7291 Zero-point correction (Hartree): 0.184874 TS.2-ONO2-3-hexoxyl.15Hshift.RRupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43337541 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32567019 T1 diagnostic: 0.021315 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27615809 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30540843 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28591101 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31206954 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07200685 E(UHF/Aug-CC-pVTZ) (Hartree): -588.05994548 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27105522 Electronic state : 2-A Cartesian coordinates (Angs): C -3.743471 0.011502 -0.173550 C -2.912789 -1.203206 0.157640 C -0.891721 0.078432 -0.482883 O -1.670719 1.192922 -0.791322 C -1.530612 -0.757669 0.630185 H -2.903895 0.781592 -0.647449 H -4.508666 -0.115004 -0.934022 H -4.110528 0.555891 0.693743 H -2.808722 -1.843624 -0.719547 H -3.396106 -1.799181 0.936201 H -1.633658 -0.141559 1.525649 H -0.888841 -1.606164 0.866134 H -0.757030 -0.562061 -1.364707 C 0.498039 0.632075 -0.115521 O 1.312783 -0.559949 -0.008983 C 0.543138 1.439116 1.162095 H 0.855602 1.217596 -0.959564 N 2.671505 -0.369912 -0.157221 O 3.060572 0.733211 -0.418987 O 3.300957 -1.369486 -0.003942 H 0.370380 0.799648 2.026229 H -0.232852 2.201855 1.124174 H 1.509528 1.925301 1.271777 Rotational constants (GHz): 2.5630500 0.5404800 0.4930500 Vibrational harmonic frequencies (cm-1): i1370.7715 57.4208 67.7098 79.0513 100.2441 164.1969 222.3217 248.9242 256.2492 296.0417 315.8719 401.9083 429.9904 475.3255 512.2937 595.2399 629.2097 709.3906 758.6501 815.0505 820.5433 887.2852 900.2941 924.8271 929.0800 965.8907 993.0195 1051.4112 1057.2824 1096.2499 1124.3327 1137.6142 1171.4321 1187.2419 1232.8533 1255.1564 1277.9659 1322.7417 1340.5212 1352.6612 1365.1566 1372.5835 1396.6233 1415.3327 1426.4244 1458.6360 1481.4630 1491.4946 1494.9820 1509.2848 1562.4722 1755.4484 3004.0141 3051.6022 3071.9052 3081.6256 3098.0467 3107.4152 3129.3826 3132.0837 3159.2497 3166.4719 3185.7835 Zero-point correction (Hartree): 0.184716 TS.2-ONO2-3-hexoxyl.15Hshift.RRutm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26672948 Electronic state : 2-A Cartesian coordinates (Angs): C -3.279140 -1.166247 -0.085784 C -3.101728 0.150800 0.625850 C -0.673515 0.059120 0.078550 O -0.865956 -1.176498 -0.539812 C -1.941881 0.923095 0.002408 H -2.108181 -1.480857 -0.331322 H -3.704069 -1.978212 0.496950 H -3.725273 -1.089535 -1.074694 H -2.893611 -0.016607 1.683749 H -4.015285 0.748644 0.568210 H -2.158717 1.142767 -1.047240 H -1.778510 1.865848 0.523705 H -0.400402 -0.065522 1.131189 C 0.467625 0.757899 -0.671304 O 1.609487 -0.114970 -0.871977 C 0.852875 2.115702 -0.110215 H 0.151138 0.856698 -1.709857 N 2.320639 -0.504782 0.237055 O 1.974990 -0.090087 1.310653 O 3.230675 -1.227259 -0.021326 H 0.891313 2.112181 0.975910 H 0.129116 2.859810 -0.437765 H 1.829025 2.406553 -0.495555 Rotational constants (GHz): 2.1386200 0.6321300 0.5606600 Vibrational harmonic frequencies (cm-1): i1438.9858 38.4554 61.8512 79.0940 117.3618 186.2758 197.2589 250.4304 276.0087 322.5948 352.7885 400.4681 426.6586 475.8027 499.6974 545.5841 641.3900 685.8688 760.5245 821.4448 828.0297 888.1420 896.6736 924.2559 935.4784 975.2544 988.3245 1057.1277 1068.9881 1107.2946 1130.3198 1136.3641 1148.9417 1187.0774 1231.3098 1253.0974 1272.0207 1304.8801 1339.1627 1364.6656 1371.1501 1381.2740 1394.1559 1414.5280 1423.2776 1459.1887 1478.9778 1490.4023 1500.4554 1506.9409 1560.3575 1750.3939 3046.0901 3051.2643 3058.0652 3081.9335 3097.9733 3107.5783 3109.2452 3125.8009 3151.5846 3171.8173 3188.0232 Zero-point correction (Hartree): 0.184754 TS.2-ONO2-3-hexoxyl.15Hshift.RRutp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26896385 Electronic state : 2-A Cartesian coordinates (Angs): C 2.965880 -1.505194 0.041283 C 3.202960 -0.036943 -0.203943 C 0.737662 0.283521 -0.349035 O 0.555831 -1.082618 -0.145760 C 2.023876 0.777631 0.324548 H 1.748273 -1.600998 -0.137535 H 3.439339 -2.193953 -0.652216 H 3.083353 -1.815251 1.077088 H 3.318496 0.152941 -1.272328 H 4.124861 0.292825 0.282486 H 1.927359 0.643831 1.405758 H 2.167651 1.838062 0.121045 H 0.782238 0.515449 -1.423458 C -0.500438 0.981857 0.226501 O -1.653990 0.494724 -0.491126 C -0.502468 2.481698 0.015853 H -0.607511 0.723438 1.277206 N -2.303440 -0.607659 0.052779 O -2.084999 -0.889486 1.193397 O -3.054538 -1.118170 -0.716607 H -0.326336 2.726604 -1.031456 H 0.269586 2.949300 0.622737 H -1.466487 2.890350 0.310751 Rotational constants (GHz): 1.8677300 0.6786100 0.5517400 Vibrational harmonic frequencies (cm-1): i1412.3640 49.3695 58.5796 77.3775 85.7490 181.6381 209.2233 228.4430 260.4644 324.5694 346.6020 398.8193 425.5948 474.0328 494.6193 545.9448 623.3908 690.4090 740.8379 811.9603 828.3667 891.3692 910.7854 919.1900 923.9716 975.4063 985.4738 1058.9590 1081.6853 1102.0086 1122.1655 1140.2675 1161.5361 1184.0946 1230.1526 1253.7856 1273.7890 1306.0983 1338.0431 1355.7950 1366.1953 1371.0047 1390.0373 1412.5991 1422.2079 1459.9014 1478.3235 1490.7630 1495.7495 1500.7538 1563.4075 1766.2993 2989.3944 3050.2996 3057.4265 3077.1000 3096.5735 3108.0956 3126.8289 3139.1802 3157.2276 3164.7497 3187.0751 Zero-point correction (Hartree): 0.184399 TS.2-ONO2-3-hexoxyl.15Hshift.RRutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27003383 Electronic state : 2-A Cartesian coordinates (Angs): C 3.471427 -1.104171 0.334372 C 3.378914 0.285102 -0.242467 C 0.901493 0.022930 -0.364262 O 1.034144 -1.284032 0.103218 C 2.043872 0.916149 0.141909 H 2.307573 -1.500314 0.213895 H 4.098554 -1.810803 -0.201147 H 3.635342 -1.137266 1.409019 H 3.458770 0.248222 -1.330225 H 4.198838 0.911441 0.119038 H 1.967636 1.002420 1.229812 H 1.949520 1.912746 -0.287080 H 0.894046 0.045508 -1.463408 C -0.450466 0.538332 0.134623 O -1.406386 -0.316200 -0.539030 C -0.728485 1.986784 -0.211295 H -0.518017 0.352664 1.204416 N -2.643176 -0.409013 0.057819 O -2.815246 0.170752 1.095372 O -3.411047 -1.080318 -0.556832 H -0.526003 2.173300 -1.266265 H -0.107440 2.646710 0.391124 H -1.768829 2.226092 -0.003010 Rotational constants (GHz): 2.5331500 0.5435900 0.4858200 Vibrational harmonic frequencies (cm-1): i1430.3924 56.5762 69.0454 84.8781 100.0729 163.7076 226.1880 247.2967 262.9189 293.9979 362.9177 396.5245 433.3171 478.9088 497.2003 544.4416 637.8454 690.1384 747.0607 821.0576 832.1274 891.0214 906.2147 921.7264 932.7363 982.9979 984.8402 1058.4120 1083.5601 1101.8365 1127.6070 1137.1188 1150.5118 1187.4230 1231.4047 1254.0786 1270.7788 1304.8838 1336.0460 1357.5586 1363.7934 1372.7674 1384.9886 1416.6585 1421.0500 1459.0340 1478.2384 1490.2382 1492.9809 1507.7224 1566.0423 1751.2261 2998.2845 3050.3614 3054.9692 3074.4222 3096.6540 3109.5444 3127.5421 3132.6028 3154.1028 3163.3895 3188.8534 Zero-point correction (Hartree): 0.184583 ################################################################################# (R,S)-3-ONO2-2-hexoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- 3-ONO2-2-hexoxyl.RSpptt 6.092e+43 0.00 0.00 6.092e+43 20.2 3-ONO2-2-hexoxyl.RStttt 6.049e+43 0.25 0.25 3.942e+43 13 3-ONO2-2-hexoxyl.RStptt 4.846e+43 0.18 0.18 3.573e+43 11.8 3-ONO2-2-hexoxyl.RSpptp 4.614e+43 0.33 0.33 2.623e+43 8.68 3-ONO2-2-hexoxyl.RSttpt 4.275e+43 0.31 0.31 2.552e+43 8.45 3-ONO2-2-hexoxyl.RStptp 4.275e+43 0.36 0.36 2.336e+43 7.73 3-ONO2-2-hexoxyl.RStttp 4.571e+43 0.53 0.53 1.868e+43 6.18 3-ONO2-2-hexoxyl.RSttmt 3.630e+43 0.79 0.79 9.572e+42 3.17 3-ONO2-2-hexoxyl.RSpppt 1.776e+43 0.37 0.37 9.519e+42 3.15 3-ONO2-2-hexoxyl.RSmttt 9.192e+43 1.38 1.38 9.003e+42 2.98 3-ONO2-2-hexoxyl.RStmtt 3.401e+43 1.02 1.02 6.107e+42 2.02 3-ONO2-2-hexoxyl.RStmtp 2.583e+43 1.06 1.06 4.327e+42 1.43 3-ONO2-2-hexoxyl.RSttmm 2.148e+43 0.96 0.96 4.212e+42 1.39 3-ONO2-2-hexoxyl.RSmptp 4.170e+43 1.37 1.37 4.128e+42 1.37 3-ONO2-2-hexoxyl.RSmtmt 2.960e+43 1.18 1.18 4.066e+42 1.35 3-ONO2-2-hexoxyl.RSttpp 2.600e+43 1.11 1.11 4.017e+42 1.33 3-ONO2-2-hexoxyl.RSpptm 3.396e+43 1.31 1.31 3.706e+42 1.23 3-ONO2-2-hexoxyl.RSpttt 3.613e+43 1.58 1.58 2.503e+42 0.829 3-ONO2-2-hexoxyl.RSptpt 1.995e+43 1.32 1.32 2.162e+42 0.716 3-ONO2-2-hexoxyl.RSmtmm 1.929e+43 1.51 1.51 1.513e+42 0.501 3-ONO2-2-hexoxyl.RSppmt 4.120e+43 2.01 2.01 1.391e+42 0.46 3-ONO2-2-hexoxyl.RSpppp 8.495e+42 1.22 1.22 1.079e+42 0.357 3-ONO2-2-hexoxyl.RSptmt 2.056e+43 1.78 1.78 1.017e+42 0.337 3-ONO2-2-hexoxyl.RSttpm 2.272e+43 1.92 1.92 8.952e+41 0.296 3-ONO2-2-hexoxyl.RStmmt 1.907e+43 1.94 1.94 7.219e+41 0.239 3-ONO2-2-hexoxyl.RStmtm 1.702e+43 1.87 1.87 7.195e+41 0.238 3-ONO2-2-hexoxyl.RSptpp 1.159e+43 1.89 1.89 4.728e+41 0.156 3-ONO2-2-hexoxyl.RStmmm 1.138e+43 2.26 2.26 2.510e+41 0.0831 3-ONO2-2-hexoxyl.RSmtpt 1.740e+43 2.76 2.76 1.633e+41 0.054 3-ONO2-2-hexoxyl.RSpppm 1.058e+43 2.51 2.51 1.522e+41 0.0504 3-ONO2-2-hexoxyl.RSptmm 1.273e+43 2.64 2.64 1.484e+41 0.0491 3-ONO2-2-hexoxyl.RSmtmp 2.149e+43 2.97 2.97 1.433e+41 0.0474 3-ONO2-2-hexoxyl.RSpttm 3.451e+43 3.39 3.39 1.118e+41 0.037 3-ONO2-2-hexoxyl.RSptmp 1.116e+43 3.10 3.10 5.951e+40 0.0197 3-ONO2-2-hexoxyl.RStmpt 2.283e+43 3.66 3.66 4.759e+40 0.0158 3-ONO2-2-hexoxyl.RSptpm 1.075e+43 3.36 3.36 3.663e+40 0.0121 3-ONO2-2-hexoxyl.RSmtpp 2.075e+43 4.25 4.25 1.598e+40 0.00529 3-ONO2-2-hexoxyl.RSmmtt 2.364e+43 5.34 5.34 2.863e+39 0.000948 3-ONO2-2-hexoxyl.RStmpm 1.263e+43 5.45 5.45 1.274e+39 0.000422 3-ONO2-2-hexoxyl.RSmmmm 2.287e+43 6.82 6.82 2.279e+38 7.54e-05 3-ONO2-2-hexoxyl.RSpmpm 1.029e+43 6.40 6.40 2.095e+38 6.93e-05 3-ONO2-2-hexoxyl.RSmmmp 1.786e+43 7.97 7.97 2.568e+37 8.5e-06 Total 3.021e+44 100 3-ONO2-2-hexoxyl.RSmmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27973317 Electronic state : 2-A Cartesian coordinates (Angs): C 0.411445 1.400386 -0.150855 C 0.287527 -0.095874 -0.493574 O -0.051046 2.174437 -1.181169 C -0.071010 1.897090 1.209723 H 1.503824 1.584129 -0.193662 C 0.912980 -1.067141 0.496242 O -1.044116 -0.475106 -0.933566 H 0.793391 -0.203175 -1.453324 N -2.033545 -0.674292 0.001988 O -3.040144 -1.097198 -0.471844 O -1.799775 -0.409460 1.149257 C 2.409020 -0.812315 0.700516 H 0.406670 -1.022207 1.456042 H 0.769866 -2.074775 0.097942 C 3.235819 -0.849433 -0.580530 H 2.554365 0.143560 1.210594 H 2.778658 -1.573238 1.388328 H 4.300296 -0.810317 -0.355549 H 3.044512 -1.767408 -1.138579 H 3.014846 -0.009438 -1.240541 H 0.265795 1.238385 2.008551 H -1.155640 1.940022 1.239130 H 0.324189 2.896844 1.376592 Rotational constants (GHz): 1.4657100 0.7765000 0.6553300 Vibrational harmonic frequencies (cm-1): 39.2420 55.3208 72.7781 119.1712 147.0982 172.6789 226.3520 245.7452 266.6643 288.9342 306.4438 338.2828 383.0796 448.8380 505.6692 558.3058 657.4552 735.8780 787.3605 801.9482 822.5881 902.8855 906.0408 928.6957 946.1827 987.7973 1014.3802 1051.6511 1069.3517 1104.3731 1135.0802 1152.7979 1196.7244 1211.4253 1246.7461 1274.5237 1300.1568 1353.1928 1372.7363 1387.9137 1400.0639 1409.9849 1421.7875 1437.0138 1485.7266 1498.1488 1498.7701 1504.0846 1512.4601 1515.9390 1752.8805 2909.4313 3054.6488 3059.5644 3069.3861 3084.4468 3097.5846 3108.5920 3125.1226 3139.2141 3156.5152 3160.4277 3177.3202 Zero-point correction (Hartree): 0.189319 3-ONO2-2-hexoxyl.RSmmmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27784940 Electronic state : 2-A Cartesian coordinates (Angs): C 0.475451 1.362909 -0.179274 C 0.112132 -0.001154 -0.786451 O -0.077844 2.383141 -0.909387 C 0.282309 1.572977 1.320369 H 1.554822 1.475950 -0.398365 C 0.859439 -1.220965 -0.262324 O -1.326417 -0.181583 -0.905320 H 0.341298 0.097481 -1.848734 N -2.049370 -0.601287 0.187800 O -3.195615 -0.799831 -0.064708 O -1.483775 -0.719351 1.239919 C 2.364333 -1.155726 -0.569213 H 0.712145 -1.349063 0.806858 H 0.416168 -2.089353 -0.752283 C 3.202655 -0.589526 0.573800 H 2.717567 -2.163786 -0.785236 H 2.535223 -0.579042 -1.482579 H 4.259764 -0.572593 0.312099 H 2.913391 0.427038 0.841151 H 3.088487 -1.203780 1.467438 H 0.685999 0.738523 1.890231 H -0.774555 1.665912 1.556560 H 0.786564 2.491630 1.612789 Rotational constants (GHz): 1.4960000 0.7781900 0.6544500 Vibrational harmonic frequencies (cm-1): 50.5597 56.8542 83.7383 118.9926 142.5927 160.9592 217.8505 238.2772 265.7086 281.4073 307.3165 339.8906 382.2535 434.4246 500.2284 555.2266 661.8267 749.8366 786.0760 791.5659 821.1391 893.9241 920.5552 928.7328 944.6430 987.0458 1013.4615 1051.6536 1081.0919 1095.7611 1133.5549 1164.9291 1187.6463 1209.3537 1252.6935 1277.9014 1303.6134 1354.6385 1374.5772 1386.9437 1390.6424 1407.5946 1420.8145 1431.1737 1482.9861 1496.7658 1498.0707 1505.6863 1510.4924 1513.0092 1751.6937 2926.0385 3052.5394 3066.3176 3078.8510 3084.7512 3093.3761 3102.2858 3132.9878 3139.0032 3147.0596 3163.5067 3171.3830 Zero-point correction (Hartree): 0.189262 3-ONO2-2-hexoxyl.RSmmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28215057 Electronic state : 2-A Cartesian coordinates (Angs): C 1.497666 -1.332522 0.009645 C 0.234870 -0.693932 -0.580570 O 2.530932 -1.340305 -0.893161 C 2.069583 -0.687561 1.282994 H 1.241437 -2.372210 0.263815 C -1.053588 -1.024545 0.158849 O 0.439429 0.701641 -0.930595 H 0.147055 -1.095523 -1.592097 N 0.266837 1.676565 0.023483 O 0.412682 2.776493 -0.408681 O -0.007615 1.345469 1.144622 C -2.279545 -0.322616 -0.413812 H -1.182591 -2.105235 0.048294 H -0.967720 -0.822455 1.224729 C -3.561912 -0.790745 0.260952 H -2.179706 0.756890 -0.290495 H -2.332034 -0.508235 -1.489352 H -4.433168 -0.282285 -0.148559 H -3.704399 -1.863737 0.126405 H -3.529310 -0.590184 1.332353 H 1.299304 -0.640207 2.047943 H 2.422410 0.319609 1.072516 H 2.904990 -1.287247 1.634231 Rotational constants (GHz): 1.2836000 0.8628800 0.6373700 Vibrational harmonic frequencies (cm-1): 46.0524 59.5399 74.8294 115.9704 123.5921 160.6440 240.2122 247.1980 270.0535 298.1448 305.3227 322.4199 343.8552 378.7388 518.7342 594.5772 648.7558 743.1156 771.3260 819.0669 839.3158 889.0756 894.6628 912.6915 934.7823 985.5337 1034.0618 1058.5255 1072.5538 1083.0476 1135.9318 1171.6046 1173.9770 1237.0870 1270.9024 1302.5769 1340.3341 1349.6756 1377.1149 1382.9503 1396.6837 1414.7745 1416.8593 1435.0746 1476.2453 1489.8285 1499.4394 1505.1041 1510.0291 1512.2089 1748.2704 2984.7835 3055.9029 3059.4962 3062.9147 3085.0637 3088.9616 3098.6282 3127.8454 3139.7926 3140.5090 3170.0763 3180.5906 Zero-point correction (Hartree): 0.189379 3-ONO2-2-hexoxyl.RSmptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28866493 Electronic state : 2-A Cartesian coordinates (Angs): C -0.956164 -1.453217 0.589948 C 0.190749 -0.490394 0.248042 O -2.056375 -0.760280 1.024146 C -1.458327 -2.251273 -0.628675 H -0.608658 -2.162176 1.353261 C 1.400417 -1.156753 -0.379898 O -0.289588 0.471227 -0.705224 H 0.475696 0.034640 1.155656 N -0.874538 1.618385 -0.176731 O -1.476950 2.238986 -0.992999 O -0.685814 1.870145 0.976746 C 2.576239 -0.205589 -0.598076 H 1.700301 -1.974089 0.282575 H 1.110266 -1.603028 -1.332017 C 3.072175 0.465721 0.677775 H 3.389256 -0.774340 -1.050924 H 2.287178 0.553512 -1.326267 H 3.989379 1.021483 0.490033 H 2.341920 1.171116 1.074963 H 3.282371 -0.272988 1.453634 H -0.685013 -2.951186 -0.937980 H -1.692094 -1.572732 -1.445791 H -2.349564 -2.810499 -0.356070 Rotational constants (GHz): 1.2097300 0.9530800 0.6610400 Vibrational harmonic frequencies (cm-1): 33.4573 62.1046 66.2964 87.8627 117.2391 165.8435 208.3638 237.1910 261.9777 286.0033 306.8235 336.2783 399.3560 461.9603 495.5229 570.8986 652.5554 739.2864 770.2362 812.9535 858.6245 876.5112 897.9726 931.1616 943.9244 998.7000 1033.6600 1049.9458 1063.6725 1106.4795 1133.5030 1150.8912 1178.1726 1269.3976 1278.8475 1297.6768 1322.5229 1340.8308 1367.3489 1382.7403 1386.7867 1408.1724 1420.5618 1435.6092 1478.8765 1488.1760 1496.2945 1503.9195 1506.0131 1517.6830 1766.2863 3006.7115 3053.9314 3057.6927 3072.1206 3083.8697 3102.5434 3108.9995 3128.1345 3138.4250 3151.7879 3167.6258 3174.6195 Zero-point correction (Hartree): 0.189565 3-ONO2-2-hexoxyl.RSmtmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28809149 Electronic state : 2-A Cartesian coordinates (Angs): C -0.823586 1.405975 0.354541 C -0.138630 0.050410 0.151131 O -0.270500 2.085755 1.409200 C -0.925852 2.268753 -0.900937 H -1.846337 1.187415 0.713353 C -0.776452 -0.839007 -0.903818 O 1.207582 0.400283 -0.247998 H -0.084572 -0.445018 1.117861 N 2.175153 -0.548670 0.010977 O 3.256081 -0.227782 -0.370223 O 1.841533 -1.555508 0.571110 C -2.255428 -1.128132 -0.647791 H -0.646200 -0.366070 -1.878555 H -0.225220 -1.780461 -0.926095 C -2.520044 -1.763151 0.713986 H -2.840657 -0.210630 -0.751604 H -2.607884 -1.796972 -1.433421 H -3.561357 -2.066715 0.807813 H -1.896124 -2.646903 0.854736 H -2.305543 -1.075918 1.533687 H -1.513322 1.768135 -1.669274 H 0.068079 2.470958 -1.295835 H -1.404557 3.211800 -0.648889 Rotational constants (GHz): 1.2881000 0.8272500 0.6135100 Vibrational harmonic frequencies (cm-1): 64.9843 69.6683 78.9765 88.0880 123.6578 175.5666 196.2670 239.4216 241.2075 285.8088 305.2754 343.6352 398.2107 452.7351 514.4627 563.3468 645.1402 755.7335 775.4123 819.3892 826.4341 897.0094 906.1359 937.2785 956.2699 989.1915 997.4996 1047.5398 1067.2561 1100.2418 1132.8171 1159.9721 1190.9287 1206.6829 1253.5881 1282.6576 1294.4254 1353.1025 1362.9657 1383.9740 1392.8577 1401.0644 1422.6272 1429.9241 1486.0849 1499.2772 1501.9863 1502.4963 1511.1409 1515.0060 1756.5875 2941.2699 3055.4834 3061.1052 3072.7212 3079.6190 3097.6861 3114.9676 3126.5204 3138.3346 3140.7651 3156.0001 3167.7091 Zero-point correction (Hartree): 0.189211 3-ONO2-2-hexoxyl.RSmtmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28563870 Electronic state : 2-A Cartesian coordinates (Angs): C -0.795437 1.300862 0.385159 C -0.008102 -0.011788 0.344112 O -0.188807 2.220596 1.203593 C -1.115789 1.904443 -0.981711 H -1.743721 1.084124 0.907794 C -0.693897 -1.185948 -0.337043 O 1.203381 0.337006 -0.365473 H 0.258143 -0.266404 1.368687 N 2.310377 -0.438649 -0.086378 O 3.265243 -0.134189 -0.728501 O 2.201237 -1.300945 0.739996 C -2.009617 -1.602755 0.335800 H -0.863903 -0.943173 -1.388109 H 0.009010 -2.017881 -0.314342 C -3.258513 -0.974257 -0.276486 H -2.105039 -2.686053 0.268650 H -1.960917 -1.376444 1.404769 H -4.158577 -1.340669 0.215374 H -3.264062 0.112911 -0.199576 H -3.330537 -1.226276 -1.335234 H -1.661677 1.195308 -1.601422 H -0.192075 2.173344 -1.489896 H -1.719584 2.798673 -0.847955 Rotational constants (GHz): 1.4801900 0.7423300 0.5794100 Vibrational harmonic frequencies (cm-1): 56.3720 75.5862 83.4741 93.7240 137.3422 160.0990 190.9546 216.2452 229.9503 275.2822 303.2353 345.3822 379.2929 443.2208 500.4296 560.0457 649.6606 758.0438 773.3519 803.5098 820.2130 892.5699 912.4452 929.6424 954.6972 992.3761 1000.6707 1045.8698 1076.5839 1099.9859 1133.7954 1167.0598 1176.2279 1207.9462 1251.1411 1296.4521 1305.9249 1352.8752 1376.8274 1382.6265 1389.5414 1398.6288 1420.0931 1429.5717 1484.8615 1494.9741 1499.0220 1505.2394 1508.9696 1513.0707 1756.7414 2955.6055 3052.9954 3066.0536 3073.9247 3083.8632 3101.7123 3119.3556 3129.8617 3132.9218 3139.4774 3161.9284 3169.1457 Zero-point correction (Hartree): 0.189085 3-ONO2-2-hexoxyl.RSmtmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28839608 Electronic state : 2-A Cartesian coordinates (Angs): C 0.320545 1.695110 -0.336986 C -0.007854 0.198170 -0.360996 O -0.609966 2.415195 -1.041112 C 0.570737 2.274186 1.053316 H 1.237167 1.823099 -0.940680 C 1.031758 -0.701211 0.283866 O -1.259605 0.112193 0.359096 H -0.188896 -0.086970 -1.395969 N -2.050523 -0.978008 0.059558 O -3.047283 -1.022428 0.708471 O -1.668758 -1.735060 -0.788860 C 2.415440 -0.562141 -0.344223 H 1.079548 -0.480653 1.352595 H 0.694287 -1.734218 0.185618 C 3.384414 -1.610080 0.188134 H 2.332420 -0.653454 -1.430529 H 2.817404 0.434215 -0.144082 H 4.374718 -1.494140 -0.249171 H 3.483007 -1.530026 1.271294 H 3.029556 -2.615210 -0.040069 H 1.428774 1.796414 1.524248 H -0.303913 2.123108 1.683344 H 0.764247 3.340497 0.967061 Rotational constants (GHz): 1.2106800 0.7918500 0.5530500 Vibrational harmonic frequencies (cm-1): 63.9126 67.8994 82.3567 86.1091 111.3175 151.9539 190.1994 222.8750 245.5972 266.5950 297.8650 334.2122 378.9309 422.7408 544.2722 562.5857 652.8567 746.7440 769.7774 818.5256 822.6794 899.6030 923.0064 942.9831 960.4258 992.3421 1014.8800 1052.5130 1070.8439 1111.7211 1134.1121 1165.4029 1190.4003 1212.7192 1261.4610 1280.5704 1309.3025 1333.4832 1363.1043 1374.0531 1398.8479 1400.6676 1416.2432 1426.5861 1486.6972 1493.8367 1502.1381 1503.3185 1504.4964 1515.0826 1756.6262 2946.7506 3046.3748 3063.4260 3069.1226 3078.3988 3079.6891 3111.5269 3125.8686 3131.9141 3141.7483 3154.8283 3168.6313 Zero-point correction (Hartree): 0.188987 3-ONO2-2-hexoxyl.RSmtpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28365692 Electronic state : 2-A Cartesian coordinates (Angs): C 2.057948 -0.129352 0.260976 C 0.587325 -0.091966 0.695579 O 2.514316 -1.418410 0.152545 C 2.405479 0.670930 -0.996186 H 2.641703 0.293212 1.097430 C 0.048541 1.296598 1.041924 O -0.115249 -0.708749 -0.404705 H 0.501840 -0.755224 1.553932 N -1.330001 -1.273213 -0.082696 O -1.874584 -1.776007 -1.015126 O -1.703436 -1.189334 1.053498 C -0.534579 2.126666 -0.110186 H -0.714231 1.191729 1.813806 H 0.877343 1.841798 1.501417 C -1.989736 1.808861 -0.447720 H -0.470319 3.175588 0.182243 H 0.073376 2.020668 -1.008344 H -2.401694 2.575189 -1.103263 H -2.099217 0.859156 -0.968146 H -2.602093 1.776003 0.454043 H 2.229670 1.732090 -0.833009 H 1.799712 0.333915 -1.835205 H 3.455666 0.517944 -1.232049 Rotational constants (GHz): 1.3397600 0.9356600 0.6847900 Vibrational harmonic frequencies (cm-1): 51.9745 73.3578 79.5192 93.6690 112.0738 174.1704 211.6229 242.9192 254.1711 278.8026 292.9190 314.3062 351.5780 427.3913 541.8604 569.8241 676.2176 769.1394 791.1218 812.0794 822.4339 859.6478 874.4658 910.5929 950.7185 987.5376 994.4227 1044.2166 1069.7853 1092.3286 1131.9005 1159.5398 1177.4613 1206.0785 1280.4860 1301.1067 1319.1458 1359.8742 1371.3904 1378.8033 1395.7773 1399.6299 1418.1171 1433.6769 1488.0972 1491.2875 1494.1439 1501.0394 1506.0204 1523.0603 1755.0262 2950.6274 3057.1221 3069.7948 3076.4564 3082.1072 3105.1152 3119.8285 3123.3667 3135.7269 3153.4651 3164.1383 3168.6645 Zero-point correction (Hartree): 0.189140 3-ONO2-2-hexoxyl.RSmtpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28600335 Electronic state : 2-A Cartesian coordinates (Angs): C 1.772387 -0.929755 -0.322226 C 0.539742 -0.098329 -0.693647 O 2.920944 -0.181382 -0.350019 C 1.660208 -1.708791 0.989999 H 1.910586 -1.661520 -1.137573 C -0.742786 -0.918339 -0.866169 O 0.444683 0.861675 0.381755 H 0.780328 0.449026 -1.602883 N -0.360177 1.947266 0.124836 O -0.446699 2.698544 1.044709 O -0.873933 2.017415 -0.957947 C -1.647265 -0.980418 0.363492 H -1.316839 -0.513929 -1.699073 H -0.452974 -1.934382 -1.151157 C -2.795252 -1.958821 0.153045 H -1.074120 -1.260941 1.247597 H -2.053177 0.012390 0.565482 H -3.463938 -1.974875 1.012048 H -3.382155 -1.684931 -0.724447 H -2.420955 -2.971928 -0.000977 H 0.836014 -2.418359 0.942396 H 1.490090 -1.023233 1.817751 H 2.586217 -2.251480 1.162037 Rotational constants (GHz): 1.0675700 1.0047000 0.6242000 Vibrational harmonic frequencies (cm-1): 63.5461 72.0808 88.2067 95.7456 128.5362 162.9281 226.5975 242.4339 246.0125 265.1816 290.2871 322.1333 336.4420 399.8282 548.8095 600.1252 707.4871 738.3783 771.0887 822.3849 830.4689 869.2093 889.4318 903.9650 957.0805 992.9005 996.2098 1054.5558 1076.7769 1083.5969 1134.1662 1162.3125 1188.8768 1204.9728 1276.1595 1311.6334 1316.0462 1343.7736 1362.7242 1372.1613 1395.8163 1401.8134 1417.3178 1428.5825 1484.8245 1496.0573 1499.9144 1505.1157 1505.5144 1516.0387 1751.9874 2948.6934 3050.3145 3059.2479 3075.7768 3081.4456 3101.1571 3115.0549 3124.0906 3132.8759 3139.8404 3161.0458 3169.4487 Zero-point correction (Hartree): 0.189127 3-ONO2-2-hexoxyl.RSmttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28804787 Electronic state : 2-A Cartesian coordinates (Angs): C 1.475618 -1.370434 -0.402725 C 0.247783 -0.454068 -0.417311 O 2.580073 -0.737047 -0.909320 C 1.880678 -1.848230 1.003933 H 1.248896 -2.260032 -1.006712 C -1.051453 -1.139739 -0.037928 O 0.525749 0.601426 0.526007 H 0.171328 -0.014558 -1.409157 N 0.306689 1.901584 0.105836 O 0.578050 2.702719 0.943395 O -0.121499 2.082563 -0.997657 C -2.273794 -0.241732 -0.193385 H -1.163356 -2.024979 -0.670658 H -0.985647 -1.490943 0.994671 C -3.560110 -0.965662 0.180374 H -2.155231 0.641655 0.437692 H -2.329345 0.118826 -1.222440 H -4.426637 -0.315615 0.071441 H -3.713994 -1.839201 -0.454552 H -3.526354 -1.308669 1.215192 H 1.055151 -2.403164 1.444889 H 2.119273 -0.993786 1.631787 H 2.747766 -2.498727 0.929858 Rotational constants (GHz): 1.1175500 0.8934100 0.5867500 Vibrational harmonic frequencies (cm-1): 29.8135 58.2381 66.4711 87.6348 105.3785 121.5347 202.7317 227.7656 247.7583 265.1531 294.5696 332.4459 352.5135 410.9832 527.0735 576.6383 629.6251 741.3280 765.7566 813.9217 868.0464 877.3486 914.3093 918.7445 950.7385 1000.4623 1037.2804 1062.8616 1076.6727 1083.4188 1135.9977 1155.1965 1175.5285 1248.2637 1271.8311 1293.0384 1338.2635 1348.1051 1359.4285 1375.8633 1390.1009 1413.7694 1416.1681 1434.9481 1475.3863 1484.8432 1493.3375 1505.2651 1506.1873 1510.1235 1758.8847 3000.3512 3049.1857 3059.0273 3064.5758 3083.3694 3088.8613 3104.2016 3128.2310 3138.0152 3139.9602 3169.6257 3179.9013 Zero-point correction (Hartree): 0.188958 3-ONO2-2-hexoxyl.RSpmpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28103796 Electronic state : 2-A Cartesian coordinates (Angs): C -1.665757 0.428027 -0.201556 C -0.598635 0.107579 0.862325 O -1.480264 -0.213341 -1.398776 C -3.041745 -0.076879 0.277564 H -1.729689 1.513740 -0.337137 C 0.010135 -1.287790 0.790480 O 0.408417 1.143053 1.023942 H -1.088408 0.216006 1.830531 N 1.097044 1.578044 -0.090980 O 2.007112 2.296628 0.181047 O 0.715177 1.224824 -1.170085 C 1.119182 -1.536563 -0.228066 H 0.392519 -1.531875 1.784082 H -0.813124 -1.980114 0.593949 C 1.604742 -2.978498 -0.145775 H 0.761928 -1.315660 -1.231363 H 1.958709 -0.866509 -0.029344 H 2.409303 -3.163642 -0.855591 H 1.977712 -3.211491 0.852791 H 0.794267 -3.673448 -0.369533 H -3.330588 0.477873 1.168421 H -2.998050 -1.139487 0.510175 H -3.784952 0.083726 -0.498973 Rotational constants (GHz): 1.1149600 1.0254200 0.6794800 Vibrational harmonic frequencies (cm-1): 53.9171 89.0519 96.3936 130.0474 145.5184 174.6728 208.5056 222.5763 255.2770 261.0409 305.9780 328.1394 345.4279 460.2783 474.3435 635.9633 684.5069 748.0994 798.8564 810.3975 817.8810 883.7413 910.0322 934.1129 952.5037 978.3569 1023.0527 1045.8445 1075.2926 1115.6383 1136.5207 1155.2201 1188.6284 1273.9876 1291.2579 1310.4652 1332.5449 1358.2137 1377.7137 1384.1216 1404.3190 1413.8364 1415.4798 1429.7531 1471.2258 1485.3432 1497.1036 1504.8463 1505.5059 1510.6861 1754.4062 3032.3243 3053.6669 3057.4296 3066.5708 3077.7548 3092.6622 3100.4172 3116.1523 3138.6408 3146.5462 3159.3070 3169.9001 Zero-point correction (Hartree): 0.189949 3-ONO2-2-hexoxyl.RSppmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28672482 Electronic state : 2-A Cartesian coordinates (Angs): C -0.159492 1.464139 0.059345 C 0.002509 -0.044412 -0.160954 O -0.154346 1.801913 1.387422 C 0.924282 2.285022 -0.650788 H -1.131022 1.785741 -0.342766 C 1.273571 -0.619729 0.455547 O -1.088455 -0.732991 0.501328 H -0.050889 -0.274196 -1.224988 N -2.303401 -0.692672 -0.147799 O -3.171962 -1.248058 0.445977 O -2.358848 -0.131436 -1.209899 C 2.397184 -0.813764 -0.560129 H 1.600656 0.025380 1.274264 H 1.031105 -1.584633 0.901962 C 3.670567 -1.322834 0.101237 H 2.065898 -1.522997 -1.322204 H 2.603507 0.122504 -1.081640 H 4.462612 -1.480667 -0.629053 H 4.033410 -0.610839 0.843393 H 3.489187 -2.269309 0.611716 H 0.968690 2.008299 -1.703330 H 1.894653 2.100336 -0.192743 H 0.693168 3.343138 -0.564189 Rotational constants (GHz): 1.5093700 0.6678200 0.5483800 Vibrational harmonic frequencies (cm-1): 57.8265 69.6764 73.8287 84.1529 102.4600 140.6620 202.5394 245.0432 266.6712 274.1641 280.4786 289.8529 316.1788 392.9975 462.4088 635.8622 698.7866 739.5035 751.7132 821.6800 830.9486 851.8163 900.7485 917.7717 959.8372 984.8029 1017.2633 1039.2070 1064.4977 1085.6717 1122.9736 1151.0403 1192.7537 1225.7416 1256.8064 1304.4567 1328.2380 1342.2419 1372.2495 1376.9404 1391.5918 1406.1892 1415.7771 1427.2036 1484.5068 1492.2352 1500.0945 1503.7692 1508.4052 1518.1159 1750.7675 2992.6561 3057.1400 3061.4007 3070.5676 3076.5190 3091.1696 3109.0200 3117.0359 3130.4762 3139.5048 3154.6963 3172.0938 Zero-point correction (Hartree): 0.188640 3-ONO2-2-hexoxyl.RSpppm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28667037 Electronic state : 2-A Cartesian coordinates (Angs): C 0.330454 1.236552 0.254615 C -0.081427 0.098090 -0.691337 O 0.729880 0.800821 1.486210 C 1.305073 2.213763 -0.397286 H -0.595126 1.792932 0.494907 C 1.031304 -0.839130 -1.144938 O -1.039520 -0.765745 -0.041318 H -0.557421 0.538843 -1.566521 N -2.323526 -0.278344 0.058005 O -3.064976 -1.019268 0.619799 O -2.557628 0.799630 -0.421257 C 1.807688 -1.574030 -0.044160 H 0.557922 -1.564981 -1.806866 H 1.717441 -0.259706 -1.767119 C 3.040761 -0.831574 0.462199 H 1.138627 -1.798281 0.786827 H 2.128135 -2.533869 -0.450192 H 3.590429 -1.444734 1.175268 H 3.715054 -0.595165 -0.363386 H 2.787036 0.097968 0.970985 H 0.896615 2.595850 -1.332599 H 2.255588 1.725454 -0.605166 H 1.485223 3.048567 0.275797 Rotational constants (GHz): 1.7170600 0.7461400 0.6314700 Vibrational harmonic frequencies (cm-1): 62.2509 78.2977 91.4355 107.1547 148.0701 173.6203 203.7312 248.2785 255.7991 269.2865 289.2293 354.2617 406.2299 438.6015 480.5609 614.2689 701.8099 737.6573 793.8507 806.8211 821.8413 886.9582 893.1170 937.7730 966.3420 989.5938 1019.1674 1031.5680 1091.6311 1108.4140 1115.0351 1158.1992 1189.9360 1210.7057 1252.3100 1282.4033 1311.5463 1353.9953 1378.0872 1379.1829 1393.6457 1406.4629 1418.9593 1422.9615 1478.4853 1485.2576 1494.8833 1503.0996 1505.8754 1514.5369 1752.2269 2931.1091 3055.5310 3066.4317 3075.4354 3076.1460 3108.5958 3109.7669 3112.5545 3129.8692 3135.5279 3151.9594 3164.7198 Zero-point correction (Hartree): 0.189391 3-ONO2-2-hexoxyl.RSpppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28877549 Electronic state : 2-A Cartesian coordinates (Angs): C 0.420015 1.342544 0.424545 C 0.056769 0.344158 -0.688521 O 0.824132 0.727780 1.575682 C 1.386704 2.419447 -0.058496 H -0.523726 1.830056 0.731378 C 1.250351 -0.417218 -1.253513 O -0.859258 -0.654860 -0.194032 H -0.438636 0.887069 -1.492424 N -2.167526 -0.246230 -0.042350 O -2.879344 -1.100521 0.379104 O -2.445692 0.883335 -0.346090 C 2.199509 -1.070508 -0.250165 H 0.860094 -1.172678 -1.938821 H 1.805468 0.296539 -1.865166 C 1.598802 -2.232745 0.532684 H 3.066372 -1.423427 -0.812301 H 2.579430 -0.317355 0.446451 H 2.366580 -2.728356 1.125359 H 0.816572 -1.892702 1.206769 H 1.164909 -2.971009 -0.143207 H 1.012482 2.901093 -0.961808 H 2.361214 1.982849 -0.273140 H 1.510314 3.171584 0.716839 Rotational constants (GHz): 1.4124600 0.8776200 0.6715400 Vibrational harmonic frequencies (cm-1): 71.2463 82.8948 91.9780 114.4770 120.9388 188.7128 217.9697 248.2052 252.4551 269.8337 335.5993 350.6354 372.5291 460.4464 481.2606 624.0962 694.4099 736.5656 802.9309 819.9647 822.9071 854.9568 905.9986 934.5074 963.3275 987.1845 1020.4847 1037.8669 1091.9349 1109.4056 1118.6736 1147.1886 1182.3225 1202.7442 1259.4433 1281.3103 1308.7269 1355.7777 1363.0648 1386.4820 1399.7632 1404.9653 1419.9236 1426.6168 1475.9981 1489.0186 1493.3880 1501.3518 1505.7184 1515.1287 1753.8023 2937.1707 3044.2933 3064.2719 3067.2201 3073.0093 3086.6383 3105.7418 3113.6918 3131.4606 3147.4286 3162.6491 3163.7655 Zero-point correction (Hartree): 0.189440 3-ONO2-2-hexoxyl.RSpppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28980283 Electronic state : 2-A Cartesian coordinates (Angs): C -0.016714 1.441981 0.248134 C -0.079867 0.185821 -0.641138 O 0.281357 1.152266 1.549381 C 0.871557 2.528185 -0.350044 H -1.049536 1.829271 0.319701 C 1.272683 -0.465458 -0.886660 O -0.874725 -0.839702 -0.011954 H -0.546499 0.450558 -1.589101 N -2.238059 -0.645614 -0.036006 O -2.844715 -1.504910 0.518610 O -2.659293 0.328276 -0.601743 C 2.074685 -0.788765 0.368891 H 1.098911 -1.379339 -1.458704 H 1.847504 0.200071 -1.534766 C 3.368316 -1.516898 0.027063 H 2.305452 0.133623 0.908944 H 1.466287 -1.392457 1.042828 H 3.947888 -1.734707 0.922489 H 3.160326 -2.461816 -0.476299 H 3.990935 -0.916229 -0.637977 H 0.594955 2.733231 -1.384339 H 1.915477 2.218171 -0.322351 H 0.769759 3.442284 0.229797 Rotational constants (GHz): 1.5013600 0.7429400 0.5887700 Vibrational harmonic frequencies (cm-1): 62.8799 74.0032 80.1377 104.6313 116.0130 154.8572 221.1780 244.5752 258.5701 273.4752 289.2154 330.6166 355.6088 465.3204 485.6115 633.5475 704.6073 743.7899 777.8041 813.5920 821.2551 873.3548 911.3098 935.1819 966.4940 994.1273 1025.7460 1040.9688 1077.0186 1107.6933 1119.4240 1168.7286 1181.2216 1205.3799 1262.6544 1280.6960 1325.2038 1336.9740 1355.8793 1368.7095 1400.6092 1412.9782 1415.4412 1422.7450 1478.0266 1485.2028 1493.5230 1504.5336 1505.5438 1510.8812 1753.3438 2937.6473 3049.5154 3058.1511 3064.5430 3072.3754 3094.2091 3109.1263 3115.6457 3128.0200 3140.6456 3145.8347 3162.7538 Zero-point correction (Hartree): 0.189109 3-ONO2-2-hexoxyl.RSpptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28804713 Electronic state : 2-A Cartesian coordinates (Angs): C 1.737486 0.324577 0.094339 C 0.341824 -0.264416 -0.141078 O 2.172669 0.137120 1.379524 C 2.755727 -0.167157 -0.933905 H 1.674556 1.422336 -0.001998 C 0.188797 -1.667791 0.428090 O -0.649899 0.527423 0.557446 H 0.107227 -0.243182 -1.205315 N -1.012633 1.702646 -0.060805 O -1.848929 2.308257 0.530585 O -0.470187 1.985730 -1.096828 C -0.900626 -2.497790 -0.246732 H 1.148471 -2.177797 0.327728 H 0.002520 -1.573926 1.499026 C -2.290277 -1.872008 -0.199108 H -0.616861 -2.675654 -1.287256 H -0.927630 -3.476583 0.234406 H -3.033835 -2.557598 -0.602850 H -2.573391 -1.622377 0.823542 H -2.338653 -0.953895 -0.785524 H 2.444541 0.122696 -1.936366 H 2.846466 -1.252160 -0.895047 H 3.728197 0.268888 -0.720162 Rotational constants (GHz): 1.0907600 1.0004100 0.6336400 Vibrational harmonic frequencies (cm-1): 50.9907 60.5484 63.9833 86.7249 118.6286 167.3814 201.8947 228.5952 262.5742 274.6324 316.9745 340.9678 355.7298 445.9210 485.6851 615.7902 667.1181 735.3959 781.4893 822.4382 864.9783 880.8632 898.5336 923.1235 956.0375 983.5625 999.7328 1019.5772 1070.6133 1102.8400 1112.2972 1158.1152 1192.4457 1206.8343 1270.8504 1274.6817 1315.0662 1335.5607 1359.3608 1382.4092 1397.5580 1407.1452 1420.9855 1424.1401 1476.7177 1491.5190 1491.6034 1500.0929 1503.6203 1511.4033 1749.2913 2955.4201 3053.0871 3063.8614 3073.7174 3076.7775 3094.5028 3106.4405 3120.1741 3131.5049 3139.1253 3150.0606 3168.0748 Zero-point correction (Hartree): 0.188855 3-ONO2-2-hexoxyl.RSpptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28966966 Electronic state : 2-A Cartesian coordinates (Angs): C -1.703107 -0.400225 0.035306 C -0.172292 -0.364839 0.120989 O -2.155856 -0.505481 -1.251795 C -2.321688 -1.466464 0.940423 H -2.085056 0.580927 0.367545 C 0.483790 -1.557210 -0.553961 O 0.332553 0.788928 -0.589206 H 0.131988 -0.286203 1.163048 N 0.236796 1.990269 0.077248 O 0.664382 2.909438 -0.545203 O -0.246058 1.987503 1.178802 C 2.009830 -1.494309 -0.583773 H 0.167861 -2.445927 -0.002733 H 0.085866 -1.642388 -1.566373 C 2.637385 -1.304276 0.792353 H 2.375059 -2.421343 -1.027184 H 2.324614 -0.687599 -1.245481 H 3.721305 -1.392413 0.741268 H 2.412289 -0.319632 1.204457 H 2.273769 -2.053886 1.498076 H -1.962495 -1.351580 1.962348 H -2.062335 -2.462443 0.585759 H -3.404113 -1.368560 0.929735 Rotational constants (GHz): 1.0591700 0.9992800 0.6446800 Vibrational harmonic frequencies (cm-1): 37.9634 53.4904 76.8839 80.8065 123.5754 171.1592 201.1850 221.8223 247.0833 272.0264 288.1155 343.9664 378.5808 444.0772 500.9395 616.1071 650.9925 749.6574 759.7680 822.0086 863.4585 892.8187 898.7897 915.4361 958.6535 983.9586 997.9595 1025.2193 1072.7428 1093.6318 1112.5304 1163.4163 1190.1818 1215.2675 1268.7704 1280.5816 1313.8302 1340.7565 1363.0249 1381.0072 1399.7111 1407.2873 1418.5558 1423.6815 1481.4005 1489.1071 1495.9149 1504.1091 1505.1831 1513.2025 1751.2215 2952.5699 3054.5368 3065.8369 3077.1958 3078.3944 3104.0742 3110.4163 3128.7960 3131.2476 3138.5544 3154.2374 3168.6047 Zero-point correction (Hartree): 0.188920 3-ONO2-2-hexoxyl.RSpptt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45220686 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34923835 T1 diagnostic: 0.019208 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29524558 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33210990 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30083001 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33609284 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.11736246 E(UHF/Aug-CC-pVTZ) (Hartree): -588.11075799 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28988248 Electronic state : 2-A Cartesian coordinates (Angs): C -0.662632 1.583225 0.159196 C 0.034970 0.282804 -0.261460 O -0.451457 1.887500 1.476432 C -0.331426 2.755806 -0.763770 H -1.753141 1.418611 0.105477 C 1.499833 0.243601 0.133205 O -0.557267 -0.843074 0.427537 H -0.084974 0.128898 -1.333517 N -1.767527 -1.275042 -0.067087 O -2.212444 -2.207159 0.523203 O -2.232375 -0.690163 -1.009803 C 2.236849 -0.987389 -0.379963 H 1.973291 1.144778 -0.263516 H 1.564360 0.303951 1.221489 C 3.706210 -0.972992 0.020075 H 1.755681 -1.884627 0.010551 H 2.149728 -1.031481 -1.468658 H 4.226643 -1.855015 -0.349683 H 4.211472 -0.092641 -0.379568 H 3.811032 -0.951994 1.105286 H -0.584819 2.509283 -1.793913 H 0.728676 2.998480 -0.710692 H -0.899729 3.629888 -0.456285 Rotational constants (GHz): 1.1459200 0.8184000 0.5616100 Vibrational harmonic frequencies (cm-1): 41.6027 68.0234 71.4298 83.8788 94.1660 142.3438 200.1555 234.4853 245.7207 259.6075 285.3404 312.8448 346.6646 447.2819 493.8873 623.9114 651.5358 737.7431 763.1829 822.5115 860.2481 881.2922 916.7974 928.4833 957.7095 985.9638 1019.4812 1028.5438 1074.2595 1084.0788 1128.3343 1164.3192 1198.6693 1212.1631 1261.2467 1280.6591 1310.5721 1334.8819 1356.3063 1365.9693 1400.8049 1413.9645 1416.5058 1420.3590 1479.2139 1490.1937 1497.4895 1502.5414 1504.5219 1512.7915 1750.9161 2951.0184 3054.2154 3060.5228 3066.3469 3077.2545 3094.9315 3107.1734 3118.1909 3130.6946 3139.3773 3152.7815 3167.6322 Zero-point correction (Hartree): 0.188600 3-ONO2-2-hexoxyl.RSptmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28677533 Electronic state : 2-A Cartesian coordinates (Angs): C -1.368605 -1.312259 -0.384328 C -0.265289 -0.264022 -0.201444 O -1.601149 -2.044023 0.750327 C -2.721823 -0.678316 -0.748351 H -1.080051 -1.988643 -1.199284 C -0.507148 0.714723 0.942864 O 0.895684 -1.094381 0.049260 H -0.110830 0.254070 -1.148370 N 2.113533 -0.472564 -0.117734 O 3.037962 -1.156704 0.189374 O 2.115323 0.648499 -0.548106 C -1.096936 2.054862 0.495986 H -1.153643 0.228033 1.674937 H 0.442487 0.904996 1.444904 C -0.103750 2.935908 -0.253778 H -1.980704 1.890069 -0.123352 H -1.446329 2.583046 1.384143 H -0.555892 3.891782 -0.515067 H 0.776462 3.131135 0.359105 H 0.244285 2.467631 -1.173813 H -2.596622 -0.037627 -1.620098 H -3.097299 -0.085709 0.083210 H -3.437855 -1.463345 -0.974707 Rotational constants (GHz): 1.2469300 0.9100000 0.5911400 Vibrational harmonic frequencies (cm-1): 72.3284 79.7120 80.7990 97.9765 121.7122 172.6804 232.4524 238.9541 276.3599 284.2831 311.5174 330.0914 391.0032 426.1403 442.5814 623.2477 683.3248 743.0587 760.1640 822.5061 842.7334 890.9357 912.3414 942.0556 958.8410 981.7063 1029.3727 1038.4204 1066.4581 1088.8694 1121.9683 1144.4329 1181.1331 1239.0891 1257.1907 1294.4494 1346.8321 1354.1255 1364.7229 1379.8675 1390.5926 1411.0039 1424.9467 1431.7754 1478.2452 1492.9827 1497.1691 1506.4761 1507.5104 1511.1536 1752.4025 3010.1040 3066.9842 3068.9024 3074.0941 3079.0321 3100.5262 3105.0029 3117.3279 3137.9989 3141.1167 3160.1134 3174.3053 Zero-point correction (Hartree): 0.189694 3-ONO2-2-hexoxyl.RSptmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28601986 Electronic state : 2-A Cartesian coordinates (Angs): C -0.919706 -1.573519 -0.280956 C -0.098880 -0.282194 -0.188813 O -1.016406 -2.225748 0.919845 C -2.364913 -1.309368 -0.733747 H -0.453453 -2.238802 -1.019017 C -0.508166 0.653363 0.951935 O 1.242085 -0.806560 -0.000276 H -0.121334 0.226571 -1.154141 N 2.263242 0.096694 -0.183002 O 3.340625 -0.354941 0.046481 O 1.972408 1.202647 -0.549758 C -0.898709 2.064577 0.514227 H -1.329154 0.192926 1.506098 H 0.325299 0.705667 1.652803 C -2.178640 2.123311 -0.310409 H -1.026520 2.673466 1.410266 H -0.075397 2.504213 -0.048276 H -2.416842 3.149824 -0.585431 H -2.090583 1.551980 -1.235979 H -3.025720 1.722940 0.249078 H -2.350715 -0.827606 -1.709832 H -2.876560 -0.664369 -0.023167 H -2.897330 -2.253878 -0.805149 Rotational constants (GHz): 1.3529200 0.8411500 0.5868300 Vibrational harmonic frequencies (cm-1): 71.3299 72.4411 83.1523 109.2622 144.7071 172.2358 224.9986 243.6741 265.7900 290.3967 311.2870 325.8334 411.4481 428.7172 438.5803 623.4563 671.7563 746.5846 774.6294 821.5729 849.0574 901.0416 904.7522 931.6990 957.1644 981.4409 1021.6718 1034.0741 1065.3782 1097.3278 1126.5368 1131.5154 1175.1490 1243.0373 1260.0466 1296.8353 1328.1647 1352.5373 1361.7824 1387.1502 1391.4676 1408.5936 1419.6876 1431.0319 1477.7998 1489.3522 1497.5881 1501.8704 1510.2844 1514.6882 1752.6426 3014.0619 3056.8892 3069.8081 3075.9136 3084.0639 3093.8801 3107.6567 3113.8291 3131.5205 3134.5635 3167.2031 3175.8292 Zero-point correction (Hartree): 0.189677 3-ONO2-2-hexoxyl.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28781829 Electronic state : 2-A Cartesian coordinates (Angs): C -0.596197 -1.828298 -0.198772 C 0.015137 -0.427886 -0.291523 O -0.714968 -2.274721 1.090830 C -2.020422 -1.859344 -0.780304 H 0.023146 -2.528816 -0.773370 C -0.722115 0.635898 0.515321 O 1.362712 -0.639001 0.193338 H 0.081972 -0.143333 -1.342812 N 2.246634 0.377767 -0.096661 O 3.329694 0.208293 0.367045 O 1.848011 1.290892 -0.767633 C -1.561970 1.561625 -0.359247 H -1.341614 0.145959 1.269981 H 0.006978 1.235113 1.061595 C -2.329888 2.582749 0.468317 H -0.898470 2.070431 -1.061818 H -2.261327 0.975111 -0.959906 H -2.915221 3.248534 -0.163978 H -3.012809 2.088787 1.160715 H -1.645465 3.194102 1.057437 H -1.996108 -1.492638 -1.805400 H -2.683345 -1.230811 -0.188823 H -2.395038 -2.878987 -0.768393 Rotational constants (GHz): 1.1824400 0.8433700 0.5583500 Vibrational harmonic frequencies (cm-1): 58.2947 73.2497 85.1144 97.3224 124.8037 152.9733 222.0281 245.8699 261.4654 281.5108 290.7544 322.8967 365.7715 414.3057 456.3365 629.1664 679.7260 740.9043 749.6205 822.8551 849.6060 897.5342 921.5376 935.0252 957.8794 992.4488 1032.4586 1046.6331 1063.9949 1081.1961 1121.0482 1146.2268 1185.2866 1243.1568 1261.6387 1301.9212 1327.4371 1350.4274 1361.2438 1381.6813 1392.7456 1410.4525 1416.5800 1434.2402 1480.1919 1491.6384 1499.8138 1504.3924 1510.2056 1516.5609 1753.3023 3013.2622 3056.2277 3060.4145 3071.6151 3079.2576 3088.3230 3095.0985 3115.6156 3128.6363 3138.4451 3159.5269 3175.3560 Zero-point correction (Hartree): 0.189373 3-ONO2-2-hexoxyl.RSptpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28535917 Electronic state : 2-A Cartesian coordinates (Angs): C 0.954234 -1.358272 -0.240126 C -0.080103 -0.464308 0.452897 O 1.430401 -0.850908 -1.420518 C 2.067533 -1.802652 0.705563 H 0.408476 -2.257948 -0.580732 C 0.415219 0.879247 0.972800 O -1.105701 -0.276053 -0.549234 H -0.511672 -1.033632 1.275199 N -2.365935 0.016161 -0.068370 O -3.152207 0.245231 -0.931950 O -2.537096 -0.000601 1.119624 C 1.039384 1.821555 -0.064628 H -0.443086 1.359562 1.442926 H 1.124107 0.682909 1.781555 C 2.549034 1.671475 -0.225926 H 0.545955 1.680727 -1.027125 H 0.827710 2.845632 0.243987 H 2.938063 2.420089 -0.915033 H 3.054441 1.805530 0.732489 H 2.829930 0.696653 -0.624122 H 1.651690 -2.279969 1.592318 H 2.664776 -0.947821 1.017809 H 2.716186 -2.508480 0.192468 Rotational constants (GHz): 1.6429800 0.7239000 0.6362200 Vibrational harmonic frequencies (cm-1): 60.2564 78.7294 90.3512 113.1890 162.4333 165.0989 211.5600 220.5571 253.6445 280.6705 294.3306 349.2489 408.4593 453.2724 466.3059 616.1812 693.8162 740.0874 794.6418 808.9009 820.5953 880.5370 919.5579 934.3072 959.7581 989.3062 1001.3869 1037.5473 1088.9533 1100.3084 1111.3257 1153.2673 1193.8117 1208.0106 1250.4238 1287.1545 1321.8115 1357.7477 1379.1183 1383.4881 1394.9864 1406.0444 1419.5153 1423.7270 1484.3664 1486.4505 1497.9207 1504.2481 1506.8801 1514.7668 1754.2590 2931.4824 3056.2968 3065.4006 3074.5216 3076.9748 3107.0911 3112.3600 3113.6499 3129.0293 3134.7360 3153.2475 3166.2058 Zero-point correction (Hartree): 0.189439 3-ONO2-2-hexoxyl.RSptpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28753915 Electronic state : 2-A Cartesian coordinates (Angs): C 1.436148 -1.037482 -0.491741 C 0.233799 -0.643987 0.376930 O 1.727471 -0.119788 -1.466708 C 2.655659 -1.410450 0.345648 H 1.122113 -1.916999 -1.083420 C 0.473201 0.569685 1.266013 O -0.831398 -0.426084 -0.574137 H -0.036317 -1.501059 0.992717 N -2.109128 -0.483509 -0.059815 O -2.944379 -0.180345 -0.851966 O -2.244373 -0.828943 1.081969 C 1.040506 1.816460 0.588856 H -0.468524 0.814146 1.760743 H 1.149596 0.242580 2.058928 C 0.097062 2.476445 -0.411716 H 1.282778 2.528934 1.379753 H 1.988570 1.579264 0.096860 H 0.496193 3.436106 -0.737434 H -0.047474 1.854020 -1.291403 H -0.880048 2.658272 0.040622 H 2.401262 -2.159072 1.095505 H 3.045645 -0.528367 0.851633 H 3.433288 -1.806001 -0.303010 Rotational constants (GHz): 1.4874100 0.8164200 0.6973500 Vibrational harmonic frequencies (cm-1): 53.0395 73.5370 93.6301 110.8763 148.8935 167.5855 209.4925 239.8162 257.6738 281.4044 325.7481 354.4141 365.6038 460.3733 477.1736 619.9870 689.1894 741.7571 805.2970 814.0369 829.3695 859.6806 920.5346 931.5466 961.4351 983.1806 1003.1163 1044.5793 1089.8650 1098.9336 1119.9474 1136.6809 1186.1922 1203.5142 1254.8234 1290.2783 1300.7848 1354.9813 1367.4084 1385.1901 1397.8359 1404.2703 1417.0483 1425.9729 1481.6724 1488.6352 1491.9022 1502.1494 1507.5263 1514.8860 1753.1952 2936.4429 3041.2582 3060.9873 3067.1531 3073.8737 3085.5663 3108.3851 3111.6294 3126.9187 3148.2509 3160.7381 3164.9035 Zero-point correction (Hartree): 0.189276 3-ONO2-2-hexoxyl.RSptpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28816717 Electronic state : 2-A Cartesian coordinates (Angs): C 0.910501 -1.603038 -0.146698 C -0.028542 -0.555478 0.468453 O 1.306595 -1.296670 -1.422238 C 2.082805 -1.932058 0.771824 H 0.304338 -2.514190 -0.302435 C 0.627475 0.786897 0.752876 O -1.092538 -0.418497 -0.498542 H -0.450114 -0.969613 1.382879 N -2.288935 0.057159 -0.001070 O -3.111834 0.221179 -0.845066 O -2.377533 0.240570 1.181948 C 1.371154 1.401491 -0.427681 H -0.148303 1.471595 1.101444 H 1.309559 0.654001 1.596718 C 1.887468 2.795516 -0.094283 H 2.209632 0.760609 -0.714444 H 0.709518 1.439750 -1.293998 H 2.431050 3.226982 -0.933114 H 1.063183 3.465634 0.152563 H 2.560734 2.767883 0.763904 H 1.736598 -2.196182 1.770847 H 2.748798 -1.073584 0.849402 H 2.644866 -2.765631 0.357959 Rotational constants (GHz): 1.2813900 0.7934900 0.6113900 Vibrational harmonic frequencies (cm-1): 54.6467 75.8068 82.2339 111.7850 123.7562 150.6645 194.2236 234.6260 250.8649 281.8846 290.6589 339.7383 361.6807 462.5423 478.5049 624.3135 707.0789 744.3639 763.4656 820.1977 835.8473 870.1266 918.9609 937.6295 961.8982 987.5834 1006.9524 1049.5327 1075.8765 1103.6429 1115.7853 1161.1354 1181.8173 1203.1618 1257.7071 1282.6683 1323.6959 1332.8664 1360.4281 1372.8477 1399.5876 1408.5062 1415.6643 1424.0252 1481.4356 1485.6226 1493.2395 1504.7820 1505.1809 1511.8827 1753.9312 2938.6482 3045.2812 3058.2342 3062.5918 3073.5107 3092.5499 3107.3884 3120.3661 3126.7884 3139.6857 3147.4528 3164.0174 Zero-point correction (Hartree): 0.188982 3-ONO2-2-hexoxyl.RSpttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28507883 Electronic state : 2-A Cartesian coordinates (Angs): C -1.976144 -0.606194 0.090405 C -0.611183 -0.045870 -0.321661 O -2.296187 -0.349773 1.398266 C -3.126650 -0.022711 -0.749126 H -1.967401 -1.693575 -0.065462 C -0.453046 1.440305 -0.057875 O 0.329096 -0.815977 0.471536 H -0.436518 -0.279505 -1.370399 N 1.482733 -1.236291 -0.156657 O 2.213731 -1.830031 0.572341 O 1.632487 -0.974881 -1.317533 C 0.908399 2.043131 -0.420193 H -1.225152 1.935409 -0.650263 H -0.686529 1.632097 0.991462 C 1.978759 1.887421 0.656740 H 1.257780 1.622163 -1.364629 H 0.761065 3.109583 -0.596313 H 2.895585 2.394920 0.359786 H 1.639679 2.329166 1.594511 H 2.232843 0.850085 0.865343 H -2.882344 -0.115657 -1.806466 H -3.279826 1.026633 -0.508030 H -4.042143 -0.568466 -0.539552 Rotational constants (GHz): 1.4264500 0.8111500 0.6433900 Vibrational harmonic frequencies (cm-1): 46.2690 65.0504 73.0928 87.7697 123.4016 164.5884 182.4562 220.2542 241.8208 283.4084 301.1319 340.3876 361.6990 417.2626 460.9430 610.7655 632.8651 741.3803 776.0968 816.3734 858.6890 893.0674 909.6853 934.9906 958.4505 984.0225 1025.2996 1025.7202 1055.8359 1105.2084 1116.1466 1138.1042 1186.9535 1239.2059 1262.5495 1303.9889 1331.0340 1355.1675 1369.3805 1388.9529 1397.6190 1411.5745 1428.7335 1430.5011 1478.5724 1483.9384 1493.9901 1505.8271 1509.3166 1509.9006 1751.0053 3003.5384 3064.3052 3067.9274 3071.2531 3081.4987 3101.4406 3109.3266 3130.7408 3134.4559 3158.4767 3162.0046 3176.5819 Zero-point correction (Hartree): 0.189206 3-ONO2-2-hexoxyl.RSpttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28783530 Electronic state : 2-A Cartesian coordinates (Angs): C 1.945164 -0.675760 0.006671 C 0.529725 -0.176628 0.307055 O 2.317919 -0.497513 -1.300213 C 3.005587 0.052578 0.851669 H 1.999019 -1.745603 0.249147 C 0.287813 1.270968 -0.076974 O -0.320595 -1.041811 -0.487634 H 0.308226 -0.354185 1.357942 N -1.517522 -1.432481 0.081209 O -2.207477 -2.044257 -0.671720 O -1.728176 -1.143171 1.225712 C -1.151321 1.739857 0.109743 H 0.946318 1.891902 0.535800 H 0.594530 1.405662 -1.116423 C -1.311910 3.206374 -0.268913 H -1.816728 1.134218 -0.509393 H -1.458674 1.583562 1.145324 H -2.341766 3.537107 -0.144405 H -0.678060 3.840469 0.352495 H -1.029045 3.371288 -1.309174 H 2.716824 0.012758 1.901057 H 3.089210 1.091869 0.542137 H 3.969091 -0.431985 0.722359 Rotational constants (GHz): 1.1085100 0.8748100 0.5839100 Vibrational harmonic frequencies (cm-1): 55.1938 64.1901 80.8332 93.9011 113.8058 135.2029 185.0438 234.3136 252.6518 269.8157 290.5610 328.5689 349.7158 404.4371 488.2561 620.4260 624.2716 738.6827 766.8385 814.6674 877.9467 889.4624 916.5258 938.4727 956.6945 992.2245 1021.9627 1027.6889 1055.8005 1082.7473 1125.0697 1152.3094 1191.9737 1239.1266 1269.3975 1297.1188 1340.0270 1351.8698 1358.1104 1382.6436 1403.1371 1416.7856 1417.6959 1427.7965 1479.3380 1484.4055 1498.5628 1505.4896 1509.8616 1513.0690 1753.7717 3005.8313 3055.6155 3059.2025 3066.4036 3080.9431 3090.2958 3109.1951 3127.8839 3131.4169 3139.6514 3161.2375 3176.8469 Zero-point correction (Hartree): 0.189072 3-ONO2-2-hexoxyl.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28743306 Electronic state : 2-A Cartesian coordinates (Angs): C 0.263113 1.295160 0.334963 C 0.204149 -0.052424 -0.405462 O 1.512047 1.844435 0.167304 C -0.708055 2.333459 -0.256888 H 0.043876 1.180709 1.400862 C 0.850043 -1.202552 0.351820 O -1.112453 -0.414088 -0.901715 H 0.715899 0.105850 -1.355135 N -2.098883 -0.628586 0.031293 O -3.096778 -1.081908 -0.432830 O -1.872013 -0.325908 1.172496 C 2.337207 -0.977194 0.630915 H 0.321725 -1.353889 1.292609 H 0.727921 -2.107846 -0.247382 C 3.194550 -0.878319 -0.625764 H 2.470837 -0.078707 1.239132 H 2.684188 -1.809950 1.243903 H 4.252707 -0.856368 -0.369675 H 3.026272 -1.736468 -1.278854 H 2.977471 0.029067 -1.187589 H -1.730263 2.024723 -0.050945 H -0.561634 2.414017 -1.332219 H -0.529284 3.299934 0.206695 Rotational constants (GHz): 1.6392100 0.7733600 0.6108300 Vibrational harmonic frequencies (cm-1): 58.9604 76.2394 91.2071 123.8370 142.6145 161.0907 207.8152 225.1594 245.6755 291.9839 335.6898 375.0185 386.5882 436.5775 456.3247 492.4153 685.8320 752.5999 778.8837 823.2016 836.4803 905.9137 916.8824 926.3740 945.7112 986.7109 1029.8498 1056.8851 1064.1003 1110.3946 1116.9977 1153.6066 1179.5324 1239.2747 1281.4737 1292.1360 1330.1282 1352.6407 1377.8772 1389.6101 1393.3432 1399.8106 1415.6128 1420.9380 1481.7068 1495.3941 1497.1452 1501.1469 1507.3101 1518.4317 1749.2344 3047.0383 3055.0062 3062.7331 3067.2272 3084.7389 3096.5347 3108.0699 3128.5734 3131.2715 3144.6700 3169.3012 3175.0015 Zero-point correction (Hartree): 0.189750 3-ONO2-2-hexoxyl.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28760259 Electronic state : 2-A Cartesian coordinates (Angs): C -0.041368 1.426135 0.308288 C 0.072644 0.196215 -0.610044 O 0.973700 2.303807 0.009125 C -1.336215 2.222946 0.064946 H 0.002969 1.145493 1.364890 C 1.119246 -0.813674 -0.170538 O -1.193225 -0.442753 -0.925364 H 0.332467 0.586125 -1.595706 N -1.886267 -1.009353 0.117591 O -2.827071 -1.648709 -0.232965 O -1.500830 -0.791991 1.235421 C 2.521163 -0.211575 -0.121346 H 0.860278 -1.213628 0.810595 H 1.105126 -1.645096 -0.879064 C 3.565970 -1.261155 0.235479 H 2.758907 0.242410 -1.085731 H 2.552926 0.598051 0.611754 H 4.563309 -0.826548 0.278460 H 3.351436 -1.707778 1.207001 H 3.579477 -2.063180 -0.503416 H -2.187547 1.633399 0.397225 H -1.442472 2.451863 -0.993621 H -1.302233 3.148176 0.634028 Rotational constants (GHz): 1.4254000 0.7828500 0.5701100 Vibrational harmonic frequencies (cm-1): 57.9257 80.5750 81.6297 110.7006 120.0308 144.8986 212.1570 235.6495 248.5522 257.9355 314.6529 360.4995 377.4856 412.3191 442.1025 530.3434 684.6706 745.7990 778.4360 821.9505 831.8866 909.5933 926.2587 929.1616 946.6610 1000.8860 1033.3087 1054.2692 1072.5908 1111.2928 1114.3253 1161.3683 1180.6397 1246.9265 1285.0988 1303.9863 1318.5242 1343.2287 1370.8084 1391.2161 1395.6322 1399.9384 1413.7895 1417.6218 1481.5516 1488.2459 1499.0270 1501.8293 1505.0352 1512.9531 1749.2700 3047.2296 3052.6528 3061.0835 3067.0881 3084.2108 3085.3475 3095.6695 3119.5049 3130.1836 3140.0730 3168.9362 3174.1672 Zero-point correction (Hartree): 0.189410 3-ONO2-2-hexoxyl.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28164598 Electronic state : 2-A Cartesian coordinates (Angs): C 0.766539 -1.318219 -0.248721 C 0.271578 -0.434522 0.912367 O 2.031770 -1.753658 0.043593 C -0.156016 -2.502163 -0.542986 H 0.890126 -0.740003 -1.174067 C 1.063179 0.833247 1.207960 O -1.165785 -0.212150 0.956011 H 0.364347 -1.073503 1.793277 N -1.778475 0.340965 -0.140289 O -2.918130 0.625601 0.052035 O -1.140064 0.454771 -1.152525 C 1.007850 2.028113 0.254147 H 0.742257 1.167294 2.196210 H 2.101349 0.508895 1.314029 C 1.697509 1.832854 -1.092980 H -0.022370 2.354494 0.104771 H 1.501549 2.848854 0.777572 H 1.862776 2.793853 -1.578411 H 2.669263 1.351952 -0.966246 H 1.101504 1.229517 -1.773643 H -1.117454 -2.158889 -0.917901 H -0.318910 -3.081635 0.365365 H 0.308732 -3.139942 -1.290560 Rotational constants (GHz): 1.2331700 1.0376000 0.7340600 Vibrational harmonic frequencies (cm-1): 45.8251 69.0775 98.8307 140.5078 145.5874 182.9134 196.2076 218.4837 242.8750 278.5183 306.4336 371.3065 378.4652 407.6013 433.0829 567.2901 679.9045 754.5932 783.8085 804.4312 818.8322 876.4625 885.7547 909.6832 949.4963 962.6029 998.0842 1048.9900 1075.7707 1109.6197 1121.4828 1161.3528 1191.7035 1202.2601 1268.0756 1280.2380 1313.4552 1364.6225 1377.9805 1391.8796 1397.1727 1407.0564 1422.7569 1423.4511 1476.3399 1487.6476 1495.9400 1496.9160 1502.4039 1522.7960 1748.1082 3010.4275 3061.7281 3064.0373 3069.5084 3077.9363 3082.3693 3099.1203 3109.2187 3130.2110 3154.9677 3155.9658 3171.9574 Zero-point correction (Hartree): 0.189047 3-ONO2-2-hexoxyl.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28407382 Electronic state : 2-A Cartesian coordinates (Angs): C -0.810237 -1.416694 -0.292466 C -0.175449 -0.537886 0.801476 O -0.411955 -2.713245 -0.094461 C -2.336103 -1.329903 -0.342352 H -0.414442 -1.161079 -1.286818 C 1.343840 -0.470675 0.782435 O -0.792592 0.765554 0.992966 H -0.473652 -1.004495 1.742261 N -0.892822 1.613335 -0.083936 O -1.251301 2.708609 0.214641 O -0.645823 1.179361 -1.176757 C 2.024812 0.249801 -0.377394 H 1.668417 -0.019164 1.722592 H 1.680606 -1.510245 0.806799 C 3.537967 0.090194 -0.293136 H 1.664589 -0.137497 -1.331469 H 1.773746 1.311138 -0.361720 H 4.037437 0.619182 -1.103170 H 3.918233 0.484787 0.650114 H 3.821455 -0.961369 -0.351294 H -2.658298 -0.335335 -0.640735 H -2.752320 -1.556036 0.638987 H -2.711616 -2.054487 -1.060480 Rotational constants (GHz): 1.1458500 0.9988700 0.6311700 Vibrational harmonic frequencies (cm-1): 41.7522 68.9198 96.5109 115.9895 146.9431 169.7946 183.7530 209.6545 243.7502 256.5942 301.6767 322.7837 363.5987 396.5139 441.5770 609.2444 673.4029 729.9588 786.3004 813.8541 818.1359 873.0126 887.3216 921.6197 943.3331 964.9699 1001.8260 1052.9568 1080.0451 1104.0517 1120.9135 1164.9556 1196.5185 1206.1870 1268.9726 1287.9238 1321.7948 1346.9365 1364.5380 1380.2570 1398.9102 1415.6255 1416.5781 1422.4658 1476.0653 1487.9507 1489.7363 1496.5604 1505.0920 1510.1122 1748.6860 2980.2024 3058.0081 3059.4124 3073.9895 3078.9699 3090.2828 3092.6227 3110.6163 3131.6081 3139.7932 3156.9742 3174.2533 Zero-point correction (Hartree): 0.188617 3-ONO2-2-hexoxyl.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28727306 Electronic state : 2-A Cartesian coordinates (Angs): C 1.834001 -0.406764 0.205845 C 0.430211 -0.603848 -0.395480 O 2.522542 -1.589015 0.134015 C 2.628709 0.737983 -0.420344 H 1.749695 -0.218848 1.289649 C -0.468722 -1.482807 0.455833 O -0.188530 0.635512 -0.831606 H 0.575646 -1.077685 -1.368642 N -0.527600 1.539939 0.144138 O -1.193310 2.441073 -0.258396 O -0.120173 1.347471 1.258866 C -1.824166 -1.828307 -0.160729 H 0.106864 -2.397728 0.609402 H -0.607861 -1.030294 1.438793 C -2.851040 -0.698419 -0.114863 H -1.681802 -2.161334 -1.191926 H -2.223454 -2.685207 0.383447 H -3.838603 -1.065599 -0.390882 H -2.923499 -0.284351 0.892935 H -2.603160 0.112493 -0.797257 H 2.162531 1.697095 -0.205653 H 2.682245 0.609643 -1.500940 H 3.636402 0.734877 -0.012485 Rotational constants (GHz): 1.3719600 0.9679200 0.6508800 Vibrational harmonic frequencies (cm-1): 45.9738 73.6330 86.5350 96.6617 142.5156 166.8299 211.9722 218.8176 269.5774 288.6341 313.1177 363.2441 395.3557 414.6037 473.8144 518.3374 652.6714 751.3369 771.7724 821.3344 857.3977 877.8877 913.3692 935.5800 945.9307 966.9709 995.9300 1056.5639 1095.1190 1112.8815 1114.2315 1147.9727 1202.8491 1208.0863 1243.5504 1285.3485 1301.8808 1338.4011 1374.4988 1381.4649 1400.4731 1406.1713 1411.7039 1422.1979 1485.7189 1489.5392 1492.8715 1498.1991 1504.7845 1523.7834 1748.9495 2956.7910 3055.9029 3062.3114 3071.8232 3079.2451 3087.8756 3096.7744 3117.8820 3128.6909 3148.5048 3157.0380 3171.1564 Zero-point correction (Hartree): 0.188976 3-ONO2-2-hexoxyl.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28832258 Electronic state : 2-A Cartesian coordinates (Angs): C 1.473917 -1.031871 0.181514 C 0.051264 -0.608205 -0.220435 O 1.536080 -2.399810 0.228473 C 2.572749 -0.456106 -0.710653 H 1.675851 -0.723606 1.221137 C -0.990306 -0.879870 0.852921 O -0.027580 0.735275 -0.765700 H -0.193265 -1.175951 -1.119529 N 0.247840 1.771136 0.093331 O 0.018068 2.843664 -0.368988 O 0.693357 1.500508 1.176959 C -2.385514 -0.365996 0.504642 H -1.012811 -1.965118 0.974464 H -0.659943 -0.458611 1.801947 C -2.922882 -0.907330 -0.815120 H -3.058196 -0.643072 1.316963 H -2.378393 0.725921 0.474992 H -3.962365 -0.617889 -0.960125 H -2.356675 -0.523116 -1.663722 H -2.871864 -1.997397 -0.838780 H 2.625902 0.625761 -0.608382 H 2.374084 -0.698784 -1.754017 H 3.528020 -0.886923 -0.421441 Rotational constants (GHz): 1.1472000 1.0346700 0.6546200 Vibrational harmonic frequencies (cm-1): 44.1250 58.7789 80.9223 106.9476 135.0244 158.8746 204.7273 218.0146 247.1001 293.8681 303.7632 350.8263 385.6869 423.1824 465.8245 533.9518 657.4085 750.3939 775.0190 823.0430 858.8853 879.5896 888.8669 918.0072 943.3247 960.6007 992.8126 1044.4358 1085.0917 1107.1017 1131.0542 1159.7284 1190.8058 1202.5690 1248.0346 1278.9665 1304.1845 1337.8452 1374.5058 1382.0724 1397.4917 1405.2578 1414.3716 1421.0460 1488.4851 1491.0208 1496.3880 1497.6293 1506.2365 1516.3207 1748.8364 2955.9428 3058.7374 3065.5881 3074.3467 3078.4740 3098.1082 3100.3213 3125.1105 3129.1889 3139.6798 3156.0691 3170.4693 Zero-point correction (Hartree): 0.188726 3-ONO2-2-hexoxyl.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28841483 Electronic state : 2-A Cartesian coordinates (Angs): C 1.333281 -1.234945 0.245520 C 0.141615 -0.570899 -0.465871 O 1.204206 -2.596006 0.154646 C 2.699400 -0.771751 -0.257775 H 1.277254 -1.038217 1.329330 C -1.181186 -0.753273 0.254559 O 0.388745 0.803548 -0.864681 H 0.078549 -1.030255 -1.454624 N 0.567523 1.722196 0.141085 O 0.608920 2.846412 -0.247649 O 0.679985 1.312932 1.266306 C -2.369115 -0.155498 -0.490140 H -1.316552 -1.831807 0.364601 H -1.119090 -0.338563 1.261760 C -3.683793 -0.442316 0.222809 H -2.233866 0.922956 -0.593113 H -2.399667 -0.559159 -1.505247 H -4.527603 -0.006479 -0.309678 H -3.855320 -1.516192 0.304884 H -3.674828 -0.029405 1.232196 H 2.861972 0.278621 -0.025917 H 2.765883 -0.905581 -1.336980 H 3.474553 -1.364289 0.221604 Rotational constants (GHz): 1.1844200 0.9166800 0.5883000 Vibrational harmonic frequencies (cm-1): 47.4279 58.6825 74.6649 94.1991 123.3391 154.7283 208.7044 230.7746 256.9171 274.1824 311.8963 333.8833 376.8340 399.7603 474.5210 548.5663 653.5769 739.0026 778.0603 822.3388 856.3761 894.7650 910.1321 926.3137 946.1760 968.1093 998.4948 1065.0925 1097.3695 1099.9708 1132.6748 1161.1653 1202.5206 1207.4978 1250.4551 1283.4830 1302.1326 1339.0309 1366.3368 1374.3752 1399.7103 1411.1081 1416.9547 1418.2214 1489.1830 1491.0350 1497.1811 1497.9798 1505.4509 1514.1415 1748.7030 2959.9402 3054.4664 3061.6164 3072.4427 3078.5426 3085.8135 3090.2065 3119.5125 3130.3459 3139.4558 3156.3091 3170.1679 Zero-point correction (Hartree): 0.188753 3-ONO2-2-hexoxyl.RStptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28992335 Electronic state : 2-A Cartesian coordinates (Angs): C -1.141966 -1.466198 -0.296793 C 0.053916 -0.535694 -0.076530 O -0.933351 -2.665839 0.329757 C -2.449650 -0.914366 0.301044 H -1.300426 -1.619050 -1.374102 C 1.328409 -1.103138 -0.673397 O -0.195096 0.710871 -0.765894 H 0.167092 -0.344275 0.987221 N -0.659460 1.771464 -0.008858 O -0.896675 2.735306 -0.666305 O -0.766171 1.625336 1.175938 C 2.552567 -0.210563 -0.487801 H 1.488638 -2.070604 -0.190528 H 1.161363 -1.297433 -1.735659 C 2.843172 0.128349 0.970411 H 3.412310 -0.721818 -0.922357 H 2.418318 0.708058 -1.060802 H 3.791393 0.654958 1.064827 H 2.071878 0.769863 1.398572 H 2.899353 -0.776257 1.578491 H -2.694949 0.024341 -0.193275 H -2.330805 -0.741167 1.368233 H -3.256287 -1.622602 0.131803 Rotational constants (GHz): 1.0737400 1.0496600 0.6341500 Vibrational harmonic frequencies (cm-1): 41.4478 58.5231 63.7533 77.4020 114.4205 160.4313 228.5619 241.9982 264.9915 285.9779 313.3609 362.9790 394.0283 420.7139 472.2552 518.7117 636.3618 740.2008 764.1350 815.1869 872.7000 889.7545 904.5380 917.9540 955.0575 991.9705 1024.3610 1045.6869 1086.3458 1092.0142 1123.3918 1164.9540 1178.0304 1250.3299 1267.3124 1282.2157 1322.5928 1340.7464 1377.7612 1381.5999 1393.6461 1409.0558 1419.3989 1423.6324 1479.5303 1485.9263 1497.4743 1504.0370 1506.8738 1515.0141 1755.1102 2993.6958 3055.3732 3058.2399 3072.1376 3080.9374 3095.8240 3105.0611 3127.5753 3137.9195 3154.7895 3162.6108 3175.2300 Zero-point correction (Hartree): 0.189211 3-ONO2-2-hexoxyl.RStptt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.44480429 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34151853 T1 diagnostic: 0.016629 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29163954 E(MP3/Aug-CC-pVTZ) (Hartree): -590.32621218 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.29402050 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.32767349 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.10678187 E(UHF/Aug-CC-pVTZ) (Hartree): -588.10291138 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29001385 Electronic state : 2-A Cartesian coordinates (Angs): C 0.719554 1.649383 -0.375936 C -0.069950 0.425813 0.097699 O 0.275523 2.778518 0.259827 C 2.223357 1.562845 -0.056800 H 0.611762 1.759127 -1.464823 C -1.544007 0.536570 -0.239589 O 0.413336 -0.741060 -0.607709 H 0.076346 0.287789 1.167101 N 1.331108 -1.542486 0.047337 O 1.711383 -2.448290 -0.625631 O 1.634168 -1.262929 1.172305 C -2.386190 -0.592037 0.340081 H -1.887640 1.499530 0.146934 H -1.654976 0.571027 -1.327399 C -3.858542 -0.445756 -0.020675 H -2.009568 -1.548460 -0.026693 H -2.269447 -0.602854 1.426441 H -4.452834 -1.254916 0.400736 H -4.259356 0.496709 0.354356 H -3.995025 -0.457971 -1.102648 H 2.646921 0.704988 -0.576532 H 2.374038 1.446664 1.014025 H 2.721404 2.464965 -0.401868 Rotational constants (GHz): 1.1809500 0.8412200 0.5436900 Vibrational harmonic frequencies (cm-1): 51.6698 59.2034 68.0338 80.3554 104.2575 135.2992 242.3650 252.7259 253.9856 262.7259 304.3309 324.8204 362.8666 420.5802 461.3648 540.9987 644.2432 731.6002 760.9491 816.2310 870.6224 892.3486 916.4132 925.8439 955.0280 1005.6427 1023.5016 1062.6297 1086.9975 1099.8986 1124.6256 1166.3089 1187.9889 1256.7209 1263.9803 1286.9885 1325.6139 1335.8796 1353.4754 1389.5366 1397.3135 1416.6033 1417.8821 1420.6439 1478.1357 1483.4060 1498.0280 1502.5228 1505.3526 1512.8579 1756.5796 2992.9963 3047.8346 3058.8015 3062.5520 3081.0004 3084.5036 3103.3334 3129.1682 3135.2145 3138.6970 3162.6696 3174.9785 Zero-point correction (Hartree): 0.189019 3-ONO2-2-hexoxyl.RSttmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28938813 Electronic state : 2-A Cartesian coordinates (Angs): C 0.770411 1.506210 0.309417 C 0.088347 0.154513 0.064502 O 2.043889 1.491059 -0.196987 C 0.072220 2.654697 -0.445962 H 0.772535 1.743740 1.381656 C 0.665625 -0.965213 0.915581 O -1.292884 0.371926 0.435840 H 0.136581 -0.068890 -0.999879 N -2.206191 -0.506649 -0.112528 O -3.316335 -0.327556 0.279101 O -1.804795 -1.317198 -0.899097 C 2.130343 -1.288064 0.626373 H 0.541475 -0.680332 1.963271 H 0.064749 -1.861073 0.748558 C 2.379434 -1.736156 -0.809389 H 2.759899 -0.424968 0.857540 H 2.433656 -2.077716 1.315314 H 3.397315 -2.103602 -0.930060 H 1.695492 -2.539248 -1.089569 H 2.243684 -0.912823 -1.509436 H -0.933161 2.771904 -0.050219 H 0.023339 2.421440 -1.508164 H 0.630491 3.576343 -0.305299 Rotational constants (GHz): 1.4056600 0.8135100 0.5882600 Vibrational harmonic frequencies (cm-1): 58.0230 67.2764 73.2697 86.1385 130.0568 180.7656 205.5664 225.7044 245.1331 294.5177 331.2340 365.1209 406.4254 433.2403 458.4508 507.2559 694.9220 747.0992 759.2590 819.0409 843.9607 897.0219 921.6986 937.1914 956.9347 988.1304 1030.2028 1047.5631 1078.3640 1118.2323 1143.1887 1153.9139 1179.9927 1244.2261 1284.5395 1290.7768 1325.9372 1347.0932 1376.2408 1385.8669 1389.3764 1399.9418 1419.1364 1421.9526 1484.8308 1490.6721 1495.9060 1500.6811 1505.8334 1518.8557 1756.0847 3008.4424 3052.9106 3059.1718 3063.1525 3083.3080 3092.5751 3107.8243 3128.8708 3133.0416 3144.4948 3167.4808 3179.5647 Zero-point correction (Hartree): 0.189643 3-ONO2-2-hexoxyl.RSttmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28937543 Electronic state : 2-A Cartesian coordinates (Angs): C -0.354500 1.684658 -0.305511 C 0.026376 0.260420 0.119498 O -1.448007 2.110942 0.403083 C 0.745216 2.708217 0.039075 H -0.541823 1.721818 -1.386879 C -0.961418 -0.790122 -0.356799 O 1.314018 0.029514 -0.497841 H 0.140793 0.246179 1.203068 N 2.086195 -0.961269 0.075488 O 3.101889 -1.158380 -0.513841 O 1.675693 -1.489631 1.069915 C -2.366419 -0.618387 0.210083 H -0.992865 -0.756390 -1.449729 H -0.579274 -1.773149 -0.075568 C -3.280399 -1.760517 -0.216217 H -2.315816 -0.565403 1.299426 H -2.791252 0.331879 -0.122087 H -4.286699 -1.628984 0.177977 H -3.350095 -1.816958 -1.303246 H -2.899725 -2.717314 0.142726 H 1.631779 2.480200 -0.546574 H 0.982071 2.651837 1.100096 H 0.397658 3.710000 -0.198936 Rotational constants (GHz): 1.2603400 0.7900200 0.5300700 Vibrational harmonic frequencies (cm-1): 56.0756 66.4813 79.6008 85.6785 103.3849 151.8938 198.3958 217.8520 251.4757 258.6765 312.3785 352.2974 396.6629 427.2651 439.5126 538.7227 692.1061 746.7403 747.5714 818.6914 841.5083 910.5607 929.3231 938.4822 957.1191 1009.0587 1034.3214 1047.9680 1078.7807 1121.2831 1147.2283 1158.8064 1183.3859 1250.1495 1287.7815 1300.3574 1321.4987 1345.4523 1359.9093 1390.5875 1394.0424 1402.5858 1414.5983 1421.1836 1483.5126 1486.7002 1495.4876 1500.9413 1505.1546 1511.0873 1755.9734 3009.1750 3049.7263 3056.1400 3061.3913 3083.6437 3085.8705 3105.8994 3120.9548 3128.8272 3140.6333 3167.7760 3179.3614 Zero-point correction (Hartree): 0.189351 3-ONO2-2-hexoxyl.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28742073 Electronic state : 2-A Cartesian coordinates (Angs): C 1.717867 -0.522585 -0.200166 C 0.385093 -0.279382 0.523946 O 2.772271 -0.238611 0.624323 C 1.891760 -1.993242 -0.619634 H 1.788164 0.094177 -1.104461 C 0.237432 1.130999 1.097777 O -0.609729 -0.576739 -0.482462 H 0.299777 -1.020513 1.319083 N -1.896331 -0.737585 -0.015446 O -2.693996 -0.902048 -0.884999 O -2.067956 -0.701652 1.170452 C -0.380226 2.168827 0.161301 H -0.362798 1.076861 2.004043 H 1.237072 1.451426 1.401077 C 0.387210 2.412544 -1.133447 H -1.409581 1.888613 -0.073656 H -0.448416 3.103030 0.720245 H -0.014537 3.276192 -1.661498 H 1.443112 2.605083 -0.933704 H 0.315059 1.558904 -1.806740 H 1.067454 -2.272060 -1.271777 H 1.885310 -2.630158 0.263642 H 2.834167 -2.119033 -1.145312 Rotational constants (GHz): 1.3159400 0.8820200 0.6717000 Vibrational harmonic frequencies (cm-1): 49.2700 59.6413 75.4169 104.8971 133.6411 168.9118 215.4631 227.6436 262.0842 302.3339 309.6082 341.9781 367.9287 385.9992 441.7929 575.7249 698.7605 747.7552 788.0662 804.6725 823.0207 881.7865 886.6186 918.1512 956.6243 976.5137 1008.5296 1041.1308 1073.6813 1076.7948 1136.7959 1139.3218 1195.9110 1237.2655 1258.8681 1289.0195 1326.2770 1348.8819 1382.1030 1387.9630 1391.4842 1403.7588 1416.3529 1425.5480 1487.0666 1495.6175 1498.5923 1501.5776 1507.4803 1519.5049 1754.3130 3025.9379 3057.4725 3063.6227 3071.5381 3080.4721 3097.7202 3103.5570 3127.7410 3130.0251 3138.3907 3162.6046 3177.7532 Zero-point correction (Hartree): 0.189190 3-ONO2-2-hexoxyl.RSttpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28871506 Electronic state : 2-A Cartesian coordinates (Angs): C 1.532224 -0.789033 -0.306116 C 0.307653 -0.334507 0.496596 O 2.679993 -0.621218 0.421669 C 1.470929 -2.287143 -0.652391 H 1.597430 -0.229462 -1.248457 C 0.460690 1.054726 1.100687 O -0.767417 -0.394833 -0.471623 H 0.103658 -1.063870 1.279685 N -2.043711 -0.450742 0.048623 O -2.889970 -0.400178 -0.788193 O -2.163221 -0.548703 1.237376 C 1.025749 2.132807 0.176551 H -0.509595 1.365633 1.491815 H 1.120515 0.940073 1.961924 C 0.165245 2.441229 -1.044791 H 1.139286 3.040864 0.770456 H 2.035857 1.856840 -0.136302 H 0.551393 3.308556 -1.578512 H 0.129911 1.606661 -1.743615 H -0.863073 2.658752 -0.750252 H 0.549408 -2.475957 -1.199153 H 1.478081 -2.878159 0.261827 H 2.323090 -2.563749 -1.266820 Rotational constants (GHz): 1.3108100 0.8752400 0.6576300 Vibrational harmonic frequencies (cm-1): 46.3690 65.2016 70.8127 90.8039 138.4106 183.9468 197.3296 223.1472 258.2929 285.8675 326.3995 346.5929 380.8428 387.9478 441.8618 602.3066 640.6022 744.6040 796.2017 815.8825 830.2497 866.1696 906.7322 921.3135 958.2094 978.9602 1022.7724 1040.7636 1069.1278 1079.4036 1124.7063 1148.2980 1191.5972 1264.8591 1265.7259 1289.6372 1310.5767 1362.4370 1378.8930 1386.7799 1391.7922 1410.7678 1418.3698 1426.6520 1478.0234 1484.7813 1497.7957 1502.7283 1504.9308 1512.1319 1754.2052 3013.7145 3058.3077 3063.4935 3073.7718 3080.3637 3095.0221 3111.1012 3117.8024 3128.7134 3142.9623 3162.6612 3176.3333 Zero-point correction (Hartree): 0.189195 3-ONO2-2-hexoxyl.RSttpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28987174 Electronic state : 2-A Cartesian coordinates (Angs): C -0.564038 1.677716 -0.270974 C 0.019391 0.437781 0.417867 O -1.681483 2.122742 0.382643 C 0.425051 2.856551 -0.266659 H -0.806522 1.448419 -1.316748 C -1.010251 -0.645157 0.691749 O 1.021573 -0.020220 -0.521860 H 0.517869 0.737792 1.338629 N 2.017390 -0.821124 0.001413 O 2.774646 -1.221900 -0.825773 O 2.020614 -1.014788 1.184227 C -1.840544 -1.050665 -0.522549 H -0.493319 -1.515221 1.100894 H -1.667044 -0.272852 1.480420 C -2.733373 -2.245134 -0.212975 H -2.460537 -0.209354 -0.840187 H -1.178212 -1.288892 -1.357808 H -3.340436 -2.521397 -1.073643 H -2.136360 -3.112629 0.070305 H -3.406716 -2.020605 0.615204 H 1.348576 2.531110 -0.741273 H 0.631561 3.161844 0.757736 H 0.009193 3.696429 -0.816070 Rotational constants (GHz): 1.1219000 0.8862600 0.5690500 Vibrational harmonic frequencies (cm-1): 50.9249 60.8171 73.9008 86.0013 107.6987 156.2583 202.3376 226.7939 252.0043 256.9681 303.9761 345.2882 363.6211 387.8755 448.6928 623.9220 664.0292 738.3844 755.5313 820.2262 849.1406 873.7324 906.1603 932.3762 956.6736 990.3418 1021.4580 1044.9575 1065.9830 1086.5192 1140.0026 1149.0628 1195.8741 1259.5459 1273.7035 1296.8208 1329.3019 1339.5147 1361.6560 1388.0964 1397.0257 1415.6980 1418.1561 1426.5889 1483.1319 1485.8508 1498.4157 1502.0959 1505.0532 1513.4701 1755.7019 3013.2135 3054.4080 3060.9219 3072.6862 3079.8286 3087.3653 3114.3701 3118.7547 3129.1239 3138.8594 3161.8479 3176.1016 Zero-point correction (Hartree): 0.189076 3-ONO2-2-hexoxyl.RStttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28942284 Electronic state : 2-A Cartesian coordinates (Angs): C -1.983982 -0.240956 -0.257594 C -0.463083 -0.291459 -0.083000 O -2.562946 -1.383138 0.226412 C -2.619780 0.913043 0.538488 H -2.238039 -0.106051 -1.318407 C 0.159868 -1.466681 -0.812179 O 0.028299 0.938020 -0.670178 H -0.230733 -0.299546 0.979233 N 0.984118 1.643478 0.034352 O 1.339322 2.628102 -0.533276 O 1.341946 1.217915 1.095991 C 1.660515 -1.625546 -0.582068 H -0.364602 -2.366141 -0.479232 H -0.050589 -1.345026 -1.877663 C 2.012373 -2.054857 0.837489 H 2.036363 -2.367206 -1.287989 H 2.171024 -0.691352 -0.829362 H 3.085809 -2.204535 0.943208 H 1.714560 -1.305186 1.569425 H 1.516021 -2.992979 1.089742 H -2.186554 1.850025 0.194743 H -2.416499 0.785055 1.600385 H -3.694020 0.930129 0.377044 Rotational constants (GHz): 1.1652300 0.9611400 0.6208100 Vibrational harmonic frequencies (cm-1): 44.1979 51.7168 66.1637 84.7319 132.8045 152.0261 206.2501 212.9601 240.8838 282.5088 320.4725 368.9443 398.1784 406.2498 474.6062 507.2113 634.8835 741.5703 766.3064 813.8197 868.9011 892.1238 907.6328 921.2134 960.1692 987.0358 1022.3490 1044.5162 1085.3349 1087.7870 1127.5166 1156.8087 1181.6505 1251.7980 1259.2008 1272.0165 1320.0221 1347.0697 1377.2283 1378.3859 1392.7040 1414.4437 1417.7115 1423.7403 1476.1036 1485.5454 1495.6453 1501.1274 1506.2940 1514.8594 1754.4826 2997.6631 3054.1145 3059.8855 3066.4610 3080.1394 3095.3829 3100.2039 3133.7491 3142.5398 3148.8243 3162.4955 3175.4383 Zero-point correction (Hartree): 0.188985 3-ONO2-2-hexoxyl.RStttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28964648 Electronic state : 2-A Cartesian coordinates (Angs): C -1.625440 -1.174276 -0.320364 C -0.366274 -0.415927 0.110145 O -1.678935 -2.401937 0.283082 C -2.914274 -0.448430 0.105988 H -1.641795 -1.287787 -1.413467 C 0.904102 -1.170461 -0.227323 O -0.403643 0.825596 -0.632864 H -0.428965 -0.197047 1.174301 N -0.030891 1.975013 0.039458 O -0.046221 2.939595 -0.658885 O 0.250243 1.891223 1.200581 C 2.182823 -0.467066 0.210238 H 0.832643 -2.149156 0.254110 H 0.926261 -1.345830 -1.307308 C 3.419988 -1.288759 -0.127275 H 2.250777 0.507536 -0.278677 H 2.141111 -0.273487 1.283854 H 4.331072 -0.779293 0.182304 H 3.389877 -2.258034 0.371748 H 3.484716 -1.469663 -1.200922 H -2.916723 0.543113 -0.341661 H -2.945639 -0.358901 1.190565 H -3.784199 -1.002837 -0.234832 Rotational constants (GHz): 1.0576000 0.9466000 0.5551500 Vibrational harmonic frequencies (cm-1): 47.5047 56.9736 63.4373 101.0519 104.5189 119.5861 210.8811 217.3553 252.4353 258.9351 306.5973 341.6087 364.5831 393.7081 477.8494 531.8856 635.8648 736.3897 758.8546 813.5593 873.4657 899.8591 913.6955 925.6867 955.0547 996.1271 1021.5450 1058.8417 1082.4807 1091.0522 1129.8222 1157.9185 1189.1332 1255.9731 1259.6057 1285.4035 1324.9772 1338.5879 1362.9496 1385.1759 1396.3278 1415.9952 1419.3269 1420.0263 1476.4820 1486.0814 1493.9000 1501.1409 1505.1404 1510.4969 1756.5730 2999.2953 3044.8001 3058.7898 3062.6877 3080.6773 3084.0430 3102.9487 3129.4810 3135.8892 3139.0011 3163.1415 3176.4955 Zero-point correction (Hartree): 0.188768 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 3-ONO2-2-hexoxyl_ts1.RStptt 1.025e+44 0.00 0.00 1.025e+44 24.9 3-ONO2-2-hexoxyl_ts1.RSttmp 1.128e+44 0.23 0.23 7.707e+43 18.7 3-ONO2-2-hexoxyl_ts1.RStppt 6.074e+43 0.16 0.16 4.644e+43 11.3 3-ONO2-2-hexoxyl_ts1.RSpptt 1.084e+44 0.70 0.70 3.347e+43 8.12 3-ONO2-2-hexoxyl_ts1.RSpptp 1.400e+44 1.02 1.02 2.487e+43 6.03 3-ONO2-2-hexoxyl_ts1.RStptm 5.912e+43 0.58 0.58 2.230e+43 5.41 3-ONO2-2-hexoxyl_ts1.RSmptt 6.526e+43 0.68 0.68 2.085e+43 5.06 3-ONO2-2-hexoxyl_ts1.RSmptp 8.587e+43 1.01 1.01 1.556e+43 3.77 3-ONO2-2-hexoxyl_ts1.RSpppm 6.849e+43 1.11 1.11 1.057e+43 2.56 3-ONO2-2-hexoxyl_ts1.RStpmt 5.395e+43 1.11 1.11 8.309e+42 2.02 3-ONO2-2-hexoxyl_ts1.RSpptm 9.570e+43 1.45 1.45 8.245e+42 2 3-ONO2-2-hexoxyl_ts1.RSpppt 6.246e+43 1.24 1.24 7.739e+42 1.88 3-ONO2-2-hexoxyl_ts1.RSmptm 4.239e+43 1.07 1.07 6.926e+42 1.68 3-ONO2-2-hexoxyl_ts1.RSmpmt 3.010e+43 0.93 0.93 6.291e+42 1.53 3-ONO2-2-hexoxyl_ts1.RStpmm 2.341e+43 0.84 0.84 5.688e+42 1.38 3-ONO2-2-hexoxyl_ts1.RStppp 2.587e+43 1.24 1.24 3.201e+42 0.776 3-ONO2-2-hexoxyl_ts1.RSmpmm 2.219e+43 1.15 1.15 3.159e+42 0.766 3-ONO2-2-hexoxyl_ts1.RStmtt 1.561e+44 2.73 2.73 1.565e+42 0.38 3-ONO2-2-hexoxyl_ts1.RStmtp 1.456e+44 2.79 2.79 1.314e+42 0.319 3-ONO2-2-hexoxyl_ts1.RSppmm 1.221e+44 2.73 2.73 1.218e+42 0.295 3-ONO2-2-hexoxyl_ts1.RStmmt 8.375e+43 2.57 2.57 1.088e+42 0.264 3-ONO2-2-hexoxyl_ts1.RSppmt 6.554e+43 2.53 2.53 9.151e+41 0.222 3-ONO2-2-hexoxyl_ts1.RSpppp 2.213e+43 2.09 2.09 6.517e+41 0.158 3-ONO2-2-hexoxyl_ts1.RSttpm 2.506e+43 2.20 2.20 6.092e+41 0.148 3-ONO2-2-hexoxyl_ts1.RStppm 3.843e+43 2.52 2.52 5.469e+41 0.133 3-ONO2-2-hexoxyl_ts1.RSmppt 3.301e+43 2.70 2.70 3.446e+41 0.0836 3-ONO2-2-hexoxyl_ts1.RStpmp 2.940e+43 2.68 2.68 3.195e+41 0.0775 3-ONO2-2-hexoxyl_ts1.RStmtm 4.185e+43 3.13 3.13 2.129e+41 0.0516 3-ONO2-2-hexoxyl_ts1.RSmpmp 3.897e+43 3.34 3.34 1.387e+41 0.0336 3-ONO2-2-hexoxyl_ts1.RStmmm 2.141e+43 3.47 3.47 6.142e+40 0.0149 3-ONO2-2-hexoxyl_ts1.RSmppp 2.620e+43 3.67 3.67 5.323e+40 0.0129 3-ONO2-2-hexoxyl_ts1.RSpmtt 4.157e+43 4.34 4.34 2.724e+40 0.00661 3-ONO2-2-hexoxyl_ts1.RSptmt 9.552e+43 5.16 5.16 1.571e+40 0.00381 3-ONO2-2-hexoxyl_ts1.RSpmtp 2.991e+43 4.61 4.61 1.248e+40 0.00303 3-ONO2-2-hexoxyl_ts1.RStmmp 2.605e+43 4.94 4.94 6.184e+39 0.0015 3-ONO2-2-hexoxyl_ts1.RSpmmt 3.597e+43 5.19 5.19 5.633e+39 0.00137 3-ONO2-2-hexoxyl_ts1.RStmpt 8.189e+43 6.12 6.12 2.678e+39 0.000649 3-ONO2-2-hexoxyl_ts1.RSpmmm 2.932e+43 5.63 5.63 2.168e+39 0.000526 3-ONO2-2-hexoxyl_ts1.RSmmmt 3.231e+43 5.82 5.82 1.754e+39 0.000425 3-ONO2-2-hexoxyl_ts1.RSpmtm 2.875e+43 6.06 6.06 1.033e+39 0.00025 3-ONO2-2-hexoxyl_ts1.RSmmmm 3.233e+43 6.61 6.61 4.625e+38 0.000112 3-ONO2-2-hexoxyl_ts1.RStmpm 6.505e+43 7.39 7.39 2.461e+38 5.97e-05 3-ONO2-2-hexoxyl_ts1.RSmmmp 1.269e+43 7.61 7.61 3.338e+37 8.1e-06 3-ONO2-2-hexoxyl_ts1.RSpmpt 2.446e+43 8.41 8.41 1.658e+37 4.02e-06 3-ONO2-2-hexoxyl_ts1.RSmmpt 2.087e+43 9.53 9.53 2.157e+36 5.23e-07 3-ONO2-2-hexoxyl_ts1.RSmmpp 1.233e+43 10.95 10.95 1.155e+35 2.8e-08 Total 4.123e+44 100 3-ONO2-2-hexoxyl_ts1.RSmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26062146 Electronic state : 2-A Cartesian coordinates (Angs): C -0.092029 1.715101 -0.601665 C 0.324047 -0.266981 -0.518073 O -1.212483 1.628860 -1.147176 C 0.050782 2.306012 0.782577 H 0.792083 1.869047 -1.247316 C 1.161114 -0.561624 0.693539 O -0.833345 -0.995997 -0.743360 H 0.838067 -0.307909 -1.471145 N -1.849523 -0.916301 0.218465 O -2.816987 -1.522799 -0.098211 O -1.625013 -0.288521 1.209249 C 2.618299 -0.149083 0.476599 H 0.745452 -0.085433 1.577432 H 1.104069 -1.642710 0.869176 C 3.376937 -1.079718 -0.463164 H 2.654115 0.874313 0.094656 H 3.117321 -0.128822 1.445542 H 4.407230 -0.751522 -0.590157 H 3.393811 -2.095100 -0.066147 H 2.922925 -1.120454 -1.453638 H 1.034759 2.124544 1.211200 H -0.726360 1.938093 1.445874 H -0.069092 3.385468 0.672365 Rotational constants (GHz): 1.4239000 0.7857000 0.6260500 Vibrational harmonic frequencies (cm-1): i452.0364 46.5874 52.5614 91.9201 101.1738 125.8962 149.2727 205.2400 221.3054 232.5197 269.6072 299.5664 359.8404 375.6457 436.7547 446.0979 500.7495 642.6638 761.1995 776.6010 802.3753 835.5426 872.0010 891.8625 901.5626 924.3531 960.7791 1010.9427 1047.2036 1090.5164 1126.9970 1135.8815 1148.6838 1165.7419 1248.7998 1301.7408 1345.1472 1360.2431 1377.7392 1392.0182 1395.8485 1422.7157 1434.3780 1468.7630 1480.3194 1489.6529 1493.6085 1507.1418 1508.3838 1554.6762 1787.5432 2924.4634 3029.1733 3062.7471 3066.2941 3071.0352 3103.1226 3132.2727 3137.7318 3141.3612 3146.2306 3185.2215 3187.1018 Zero-point correction (Hartree): 0.186275 3-ONO2-2-hexoxyl_ts1.RSmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25934622 Electronic state : 2-A Cartesian coordinates (Angs): C 0.203914 1.636425 -0.466899 C 0.218104 -0.364658 -0.622649 O -0.971737 1.839790 -0.850920 C 0.625040 2.022476 0.933053 H 1.009298 1.720431 -1.217094 C 0.990719 -1.049496 0.480499 O -1.083071 -0.787539 -0.859046 H 0.678838 -0.403461 -1.604407 N -1.995346 -0.625761 0.192403 O -3.097386 -0.936202 -0.112796 O -1.566996 -0.230223 1.235222 C 2.408904 -1.415164 0.041494 H 1.010422 -0.450657 1.389388 H 0.437244 -1.957490 0.731727 C 3.313113 -0.211078 -0.189986 H 2.847515 -2.053010 0.809747 H 2.355402 -2.019484 -0.866756 H 4.295440 -0.523638 -0.540480 H 2.899668 0.468411 -0.937406 H 3.453102 0.353914 0.731788 H 1.624206 1.665124 1.171677 H -0.092182 1.669311 1.668942 H 0.643228 3.113229 0.963301 Rotational constants (GHz): 1.5757300 0.7879500 0.6366100 Vibrational harmonic frequencies (cm-1): i469.6032 60.4542 72.2633 83.8660 122.0749 140.4170 178.6430 211.3939 220.5008 256.4968 276.8272 305.8297 340.5151 400.6558 434.3792 468.1260 500.4517 641.6523 756.4937 779.9992 805.5548 857.5623 869.3323 891.5512 900.7646 918.0677 959.9276 1012.5141 1051.3838 1087.3963 1111.7588 1136.1247 1155.1883 1163.2163 1256.9695 1296.4262 1341.5100 1356.7394 1378.7296 1387.3587 1392.8163 1419.0032 1427.6065 1465.4288 1478.9102 1485.7404 1495.3145 1505.0552 1510.8339 1539.2497 1787.2884 2942.6996 3059.9552 3063.5681 3070.1745 3075.3366 3098.8707 3128.7236 3132.3914 3139.4612 3147.4179 3166.9432 3185.3415 Zero-point correction (Hartree): 0.186598 3-ONO2-2-hexoxyl_ts1.RSmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26179604 Electronic state : 2-A Cartesian coordinates (Angs): C -0.138546 1.785337 -0.399546 C 0.080219 -0.179902 -0.859924 O -1.360179 1.878802 -0.639634 C 0.396221 2.026208 0.994149 H 0.574096 2.043731 -1.204210 C 1.167255 -0.779660 -0.017054 O -1.163842 -0.788689 -0.911078 H 0.331599 -0.024025 -1.903473 N -1.887081 -0.892267 0.284803 O -2.960604 -1.366563 0.121553 O -1.353181 -0.523160 1.287241 C 2.546216 -0.359098 -0.516906 H 1.044208 -0.524324 1.033567 H 1.064914 -1.869580 -0.082518 C 3.654523 -0.877458 0.388851 H 2.689483 -0.729308 -1.534271 H 2.598440 0.730643 -0.575736 H 4.636828 -0.591811 0.016819 H 3.546609 -0.478408 1.398179 H 3.622957 -1.965328 0.457116 H 1.423257 1.684519 1.111377 H -0.243875 1.566798 1.741203 H 0.388167 3.107285 1.146241 Rotational constants (GHz): 1.4944900 0.7397600 0.6034500 Vibrational harmonic frequencies (cm-1): i448.1057 47.8968 62.2295 72.2670 106.1603 126.0335 152.3110 205.7683 237.1237 247.7125 268.5047 280.0981 325.4955 363.4703 437.0755 460.8380 502.7386 645.0284 741.7892 772.1428 802.4335 848.7944 869.8066 891.7381 902.2359 932.3703 970.6786 1012.7870 1056.7237 1082.3451 1128.9170 1142.4866 1157.5243 1174.6344 1257.2069 1298.6740 1327.5916 1359.1955 1374.3018 1392.0661 1398.3897 1417.4431 1434.5281 1467.0637 1479.9481 1488.0823 1499.2334 1503.8826 1514.6179 1556.2294 1787.3854 2924.4230 3029.4260 3058.6828 3063.4917 3071.3911 3090.6669 3128.3676 3134.8928 3139.0299 3143.2902 3173.2287 3187.4027 Zero-point correction (Hartree): 0.186191 3-ONO2-2-hexoxyl_ts1.RSmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25405143 Electronic state : 2-A Cartesian coordinates (Angs): C -2.074986 -0.562829 0.198088 C -0.293846 -0.340907 1.129176 O -2.440474 0.629579 0.243985 C -1.903073 -1.287701 -1.116752 H -2.370016 -1.234041 1.026548 C 0.603173 -1.523794 0.867010 O 0.197592 0.957786 1.046397 H -0.747509 -0.367938 2.113241 N 0.382588 1.537528 -0.216630 O 0.788557 2.649558 -0.140661 O 0.136356 0.874185 -1.174828 C 1.499771 -1.589116 -0.369745 H 1.243708 -1.600694 1.756215 H -0.051492 -2.397459 0.908282 C 2.749804 -0.720941 -0.262239 H 1.814397 -2.628721 -0.476233 H 0.937133 -1.339078 -1.265417 H 3.365983 -0.823317 -1.154006 H 2.523331 0.337259 -0.143449 H 3.350997 -1.021787 0.596837 H -1.251972 -2.155429 -1.026948 H -1.540395 -0.618827 -1.889712 H -2.893602 -1.649796 -1.401313 Rotational constants (GHz): 1.2681200 1.0455900 0.7486500 Vibrational harmonic frequencies (cm-1): i457.0239 52.4495 61.5131 112.7763 138.3470 157.8901 165.4280 189.9972 222.5620 236.3047 265.0809 288.9040 313.1675 382.5850 423.7798 504.1705 537.0999 628.3343 754.5275 775.0615 800.5815 852.9726 865.0086 873.5604 890.2698 922.6498 952.2625 1015.6340 1062.4263 1077.9559 1112.7040 1142.9484 1159.5009 1184.4819 1266.7360 1308.7122 1362.1699 1375.5350 1388.2890 1394.0121 1396.8932 1424.3237 1437.6911 1461.7619 1472.9012 1486.6953 1496.1204 1504.5049 1509.1419 1562.9650 1788.0278 2913.6878 3003.1611 3068.6034 3070.3889 3072.0070 3085.7717 3130.0272 3137.3769 3150.7332 3155.6952 3174.5516 3197.0555 Zero-point correction (Hartree): 0.186624 3-ONO2-2-hexoxyl_ts1.RSmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25602450 Electronic state : 2-A Cartesian coordinates (Angs): C 1.000515 1.828062 0.229433 C 0.107490 0.258939 1.150660 O 2.160918 1.372041 0.202342 C 0.259227 2.186003 -1.037692 H 0.698941 2.445915 1.096213 C -1.382667 0.267452 0.939549 O 0.807854 -0.932695 1.005075 H 0.406020 0.603798 2.133721 N 1.076942 -1.412855 -0.287923 O 1.664274 -2.443099 -0.265318 O 0.701182 -0.762168 -1.211537 C -1.989157 -0.383764 -0.298005 H -1.800166 -0.231442 1.824778 H -1.707260 1.308983 1.015357 C -3.509870 -0.300312 -0.249902 H -1.614939 0.092658 -1.201452 H -1.682799 -1.429761 -0.348280 H -3.955816 -0.771564 -1.123919 H -3.903454 -0.797738 0.637477 H -3.841954 0.738667 -0.223323 H -0.817092 2.238542 -0.881665 H 0.495279 1.495953 -1.840585 H 0.597592 3.185063 -1.321616 Rotational constants (GHz): 1.2283100 0.9244900 0.6734400 Vibrational harmonic frequencies (cm-1): i454.2589 40.6886 63.1705 94.6910 133.6855 157.1437 175.1197 196.2689 227.2693 240.1269 259.0570 264.5479 304.9213 332.4092 432.4478 503.8993 567.3612 626.0678 743.8944 760.7682 798.8531 860.5351 869.1098 876.2570 890.1570 921.1437 964.6178 1016.5249 1065.2081 1068.7228 1126.3318 1148.5325 1160.9045 1181.3371 1274.2421 1321.1680 1337.5299 1361.9133 1381.9598 1391.8473 1405.4589 1416.0879 1433.6764 1460.0380 1469.4152 1486.2207 1496.2963 1505.5578 1511.8173 1564.4245 1790.6207 2913.7239 3003.2712 3058.5582 3067.8404 3070.3579 3083.7863 3116.4068 3134.5298 3140.1842 3146.0672 3176.6726 3198.5797 Zero-point correction (Hartree): 0.186331 3-ONO2-2-hexoxyl_ts1.RSmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26919572 Electronic state : 2-A Cartesian coordinates (Angs): C -0.212673 1.482485 0.668644 C -0.257420 -0.414909 -0.141358 O 0.863872 1.390364 1.279095 C -0.321348 2.341505 -0.572295 H -1.155883 1.310973 1.218339 C -1.424072 -0.569101 -1.062966 O 0.921153 -0.458985 -0.839878 H -0.237264 -0.958103 0.793913 N 2.087424 -0.740025 -0.065580 O 3.074145 -0.396339 -0.621620 O 1.928233 -1.307040 0.965757 C -2.777722 -0.292758 -0.410934 H -1.274190 0.063595 -1.938725 H -1.403698 -1.605580 -1.423731 C -3.028059 -1.120230 0.844681 H -2.866451 0.769472 -0.177932 H -3.549428 -0.508326 -1.150246 H -4.047423 -0.983921 1.201445 H -2.881084 -2.183169 0.646785 H -2.358216 -0.836092 1.656861 H -1.268691 2.206424 -1.090926 H 0.510631 2.136113 -1.243900 H -0.251727 3.382844 -0.254294 Rotational constants (GHz): 1.5389500 0.7309000 0.6297700 Vibrational harmonic frequencies (cm-1): i406.5415 54.2927 73.6155 88.7370 101.3822 122.5265 173.2848 186.2954 215.0358 239.1236 273.5604 279.0158 318.1084 411.4979 421.0141 473.9587 513.1506 635.3773 715.6460 765.0072 792.0251 832.0369 860.3455 875.5290 888.6231 911.0266 963.9327 1012.6189 1054.4312 1097.1952 1122.1959 1134.5402 1151.1844 1180.3666 1257.6599 1297.0241 1335.9140 1366.9971 1373.6886 1386.7101 1398.8294 1421.4418 1440.0034 1467.4872 1481.9305 1486.9296 1498.0305 1506.5072 1515.4848 1581.4855 1809.0451 2942.2392 3013.9328 3061.2181 3067.5105 3076.1148 3103.7376 3105.6878 3130.3519 3137.6736 3142.1428 3163.4941 3209.7112 Zero-point correction (Hartree): 0.186162 3-ONO2-2-hexoxyl_ts1.RSmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26554260 Electronic state : 2-A Cartesian coordinates (Angs): C -0.302697 1.419250 0.516963 C -0.112853 -0.596654 0.139161 O 0.810547 1.608603 1.033098 C -0.608731 1.964127 -0.860635 H -1.171723 1.245296 1.175936 C -1.315573 -1.186455 -0.526200 O 0.970465 -0.616234 -0.703003 H 0.109752 -0.890623 1.157454 N 2.246870 -0.526182 -0.069375 O 3.081044 -0.146087 -0.818248 O 2.314626 -0.882105 1.061428 C -2.585740 -1.166677 0.335203 H -1.483429 -0.702962 -1.490597 H -1.041343 -2.222388 -0.755745 C -3.532290 -0.005703 0.047824 H -3.124816 -2.098186 0.164863 H -2.308203 -1.169756 1.391933 H -4.446184 -0.103991 0.632012 H -3.091189 0.959631 0.288913 H -3.810927 0.009848 -1.006745 H -1.517227 1.545468 -1.288132 H 0.236630 1.787847 -1.523117 H -0.745578 3.042341 -0.761233 Rotational constants (GHz): 1.7670300 0.6844100 0.5903100 Vibrational harmonic frequencies (cm-1): i406.8376 38.2405 64.0005 88.4278 109.0809 136.3642 145.1535 162.8024 214.1436 236.0881 255.4538 279.6429 319.5415 405.1715 430.3831 439.6982 515.5132 632.5247 718.2103 763.2483 795.0011 828.4736 852.5792 873.7994 886.6538 923.7343 971.2831 1021.4119 1065.1164 1104.1395 1120.6793 1131.1669 1151.2131 1183.3600 1251.4533 1297.4099 1334.3589 1368.9375 1376.9609 1384.7722 1399.0144 1421.7498 1434.9898 1466.3564 1479.9987 1484.3831 1496.2500 1506.4339 1513.0933 1578.9027 1809.1599 2954.8613 3028.1767 3062.9154 3069.3225 3069.4225 3093.4464 3105.0655 3134.5594 3139.3734 3152.3374 3170.4013 3193.7881 Zero-point correction (Hartree): 0.185990 3-ONO2-2-hexoxyl_ts1.RSmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26933311 Electronic state : 2-A Cartesian coordinates (Angs): C 0.064885 1.618355 0.502039 C -0.140921 -0.409444 0.218617 O 1.258934 1.631640 0.842571 C -0.353826 2.158354 -0.848334 H -0.713681 1.626924 1.285191 C -1.470422 -0.729483 -0.382109 O 0.872302 -0.686191 -0.661820 H 0.060239 -0.705351 1.240823 N 2.171805 -0.818925 -0.085767 O 3.024912 -0.675413 -0.893246 O 2.225285 -1.100120 1.066960 C -2.650252 -0.287543 0.476621 H -1.534463 -0.300561 -1.384134 H -1.506888 -1.818405 -0.514455 C -3.970043 -0.803400 -0.081339 H -2.509772 -0.649203 1.497840 H -2.678076 0.801509 0.533640 H -4.810986 -0.472804 0.525602 H -4.127672 -0.443214 -1.098643 H -3.981797 -1.893302 -0.108687 H -1.401025 1.958974 -1.069219 H 0.283039 1.748115 -1.630546 H -0.209533 3.239435 -0.825728 Rotational constants (GHz): 1.6857400 0.6441300 0.5467300 Vibrational harmonic frequencies (cm-1): i406.1458 60.0705 63.9886 82.6615 116.9257 122.3820 131.5815 189.8920 219.0645 244.3575 265.3428 290.4428 302.7411 336.1527 422.3869 489.1850 512.7382 641.8710 718.5441 744.6356 791.4062 837.0961 855.5087 876.7173 889.3514 929.4866 963.2056 1031.5346 1062.5383 1098.7764 1123.9109 1133.8929 1156.2632 1189.5130 1262.4835 1289.9763 1328.6847 1361.4580 1369.6366 1391.3052 1402.6390 1418.9633 1437.2089 1467.6192 1480.7888 1487.2649 1497.7578 1505.2591 1512.8675 1578.1709 1809.7453 2946.7967 3016.4558 3061.4656 3065.1042 3067.6721 3090.2363 3104.9368 3132.4715 3138.1116 3143.3181 3161.4387 3192.7379 Zero-point correction (Hartree): 0.185937 3-ONO2-2-hexoxyl_ts1.RSmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26520358 Electronic state : 2-A Cartesian coordinates (Angs): C -0.791932 1.881188 -0.233826 C 0.166484 0.185744 -0.823717 O -1.945849 1.427911 -0.144288 C -0.030607 2.282184 1.011289 H -0.488518 2.402736 -1.160620 C 1.637604 0.465765 -0.958597 O -0.127105 -0.697849 0.180757 H -0.416457 0.036804 -1.722565 N -1.414755 -1.313251 0.105163 O -1.756126 -1.737071 1.156301 O -1.926016 -1.367715 -0.964654 C 2.508267 0.102741 0.248458 H 1.997549 -0.080760 -1.837256 H 1.742278 1.523961 -1.209469 C 2.894844 -1.372043 0.281263 H 3.413086 0.709811 0.206362 H 1.995689 0.370792 1.171746 H 3.521263 -1.589258 1.145126 H 2.015620 -2.011417 0.336574 H 3.455298 -1.642603 -0.614590 H 1.020283 2.483024 0.810805 H -0.133268 1.514523 1.776523 H -0.486729 3.199460 1.387072 Rotational constants (GHz): 1.2669100 0.9110500 0.6520000 Vibrational harmonic frequencies (cm-1): i400.1449 50.8359 65.9615 90.8818 107.6734 116.9435 153.6133 204.8099 209.3544 239.4453 251.4916 278.8270 309.4139 391.4807 430.4631 516.1640 523.0712 610.7641 732.3042 779.6375 804.9268 853.6100 867.1372 877.6143 882.8631 887.5577 969.2266 1011.0420 1061.2306 1078.3385 1114.5114 1130.4386 1149.3556 1195.5401 1252.0082 1301.5506 1353.9463 1367.0741 1376.5179 1387.2705 1393.6218 1416.8571 1429.0346 1470.3675 1476.7109 1484.6819 1498.6850 1506.4518 1511.9468 1575.9950 1810.3131 2932.5892 3032.8575 3065.6983 3066.3421 3073.7742 3085.5417 3117.0922 3134.8899 3137.7689 3150.9304 3163.1688 3203.3664 Zero-point correction (Hartree): 0.186180 3-ONO2-2-hexoxyl_ts1.RSmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26668614 Electronic state : 2-A Cartesian coordinates (Angs): C -0.383612 1.861286 -0.332696 C 0.060593 -0.075079 -0.794773 O -1.616285 1.752115 -0.223400 C 0.471681 2.128637 0.886777 H 0.044527 2.205789 -1.292543 C 1.548405 -0.248012 -0.899944 O -0.480437 -0.785125 0.243857 H -0.530942 -0.103382 -1.699924 N -1.888245 -1.016505 0.165209 O -2.347155 -1.273146 1.225540 O -2.383095 -0.978403 -0.913310 C 2.251474 -0.752422 0.357732 H 1.743737 -0.945671 -1.721984 H 1.978261 0.706422 -1.218488 C 3.763094 -0.746894 0.176531 H 1.974501 -0.139619 1.214866 H 1.903599 -1.761171 0.579834 H 4.266991 -1.139445 1.057948 H 4.056961 -1.358265 -0.677799 H 4.131145 0.265362 0.002312 H 1.535646 2.033400 0.676195 H 0.181884 1.467246 1.701666 H 0.277367 3.156242 1.198198 Rotational constants (GHz): 1.4843700 0.7303900 0.5883100 Vibrational harmonic frequencies (cm-1): i396.5806 55.8608 61.9108 75.4098 106.6138 110.1165 154.3152 204.9959 218.0708 249.4548 270.9761 291.1191 307.9178 311.2372 430.3659 515.2301 564.9388 607.2694 734.7892 758.8051 793.6178 856.3141 866.0226 876.6968 888.8786 896.9579 972.7508 1023.4777 1064.5441 1069.6723 1122.8179 1141.5810 1151.9789 1193.6747 1260.9941 1317.3046 1331.2877 1358.8801 1369.0244 1392.2888 1402.3722 1417.7006 1430.3078 1468.5662 1476.1628 1485.1263 1499.5805 1504.7622 1515.7295 1578.4431 1810.1139 2927.1551 3030.0134 3058.5620 3063.0237 3065.7834 3089.9230 3112.6637 3134.0374 3137.6072 3141.9481 3162.2210 3206.3123 Zero-point correction (Hartree): 0.186118 3-ONO2-2-hexoxyl_ts1.RSmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26918672 Electronic state : 2-A Cartesian coordinates (Angs): C -1.432531 1.536504 -0.484392 C 0.278131 0.403619 -0.369003 O -2.228888 0.639203 -0.799353 C -1.476689 2.157007 0.895066 H -0.990488 2.168950 -1.276593 C 1.413743 1.263305 0.081155 O -0.053982 -0.535171 0.574235 H 0.264095 0.037079 -1.387877 N -0.803912 -1.650590 0.099147 O -1.367900 -2.206505 0.979141 O -0.725149 -1.901189 -1.059885 C 2.777903 0.682238 -0.322778 H 1.295458 2.252510 -0.365338 H 1.359419 1.380995 1.164653 C 3.032762 -0.713309 0.231769 H 2.847172 0.667230 -1.412190 H 3.548322 1.369800 0.029650 H 4.046325 -1.039252 0.004337 H 2.903530 -0.733738 1.314462 H 2.346621 -1.443795 -0.197595 H -0.610832 2.785753 1.093845 H -1.564812 1.379946 1.652208 H -2.369984 2.781761 0.942408 Rotational constants (GHz): 1.2194600 0.9215900 0.6272800 Vibrational harmonic frequencies (cm-1): i377.5846 50.6524 58.7197 76.8630 88.0928 104.6009 143.9639 198.9166 230.5861 248.5321 264.6613 279.9258 309.7400 398.5096 433.2495 496.7085 523.2091 607.0670 715.1001 781.2342 794.9687 842.1787 863.3577 875.9758 886.0894 909.9068 961.9009 1006.9547 1064.7885 1073.3823 1104.6728 1128.7726 1159.5628 1186.6885 1270.1822 1286.9521 1337.7068 1363.2229 1370.8600 1382.5261 1396.2710 1422.7779 1435.5150 1473.0310 1478.5225 1483.1236 1492.8510 1504.2742 1511.3526 1585.8604 1806.5640 2929.9019 3061.8347 3065.1891 3066.5503 3068.3192 3098.0778 3117.7080 3133.8538 3137.7764 3141.7861 3165.0515 3197.6760 Zero-point correction (Hartree): 0.186023 3-ONO2-2-hexoxyl_ts1.RSmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26918530 Electronic state : 2-A Cartesian coordinates (Angs): C 1.161151 1.619341 0.674660 C -0.342523 0.288234 0.212741 O 2.023176 0.798403 1.023492 C 1.310612 2.390728 -0.618089 H 0.528328 2.098025 1.444746 C -1.502460 1.020103 -0.374643 O 0.243659 -0.534579 -0.714162 H -0.423156 -0.142166 1.201341 N 1.058475 -1.578913 -0.185559 O 1.810323 -2.001316 -0.996298 O 0.849600 -1.912789 0.935507 C -2.717707 0.104922 -0.600584 H -1.769405 1.828996 0.309120 H -1.202982 1.466966 -1.322766 C -3.240939 -0.538391 0.677226 H -3.502306 0.706775 -1.060864 H -2.446745 -0.664599 -1.324685 H -4.158224 -1.091838 0.483769 H -2.519706 -1.238014 1.100217 H -3.459164 0.216975 1.433983 H 0.427141 2.983143 -0.847396 H 1.537777 1.711713 -1.438645 H 2.156261 3.069039 -0.496075 Rotational constants (GHz): 1.2170200 0.8650700 0.6197900 Vibrational harmonic frequencies (cm-1): i376.9807 34.7310 56.4575 67.1802 79.3265 110.0531 135.7405 191.1703 215.6144 236.0881 248.4552 280.2722 329.0866 407.4749 431.2837 498.2599 531.4489 591.9454 721.9720 764.1193 791.3650 839.9806 869.0027 877.7055 892.6865 907.3282 969.3573 1013.9602 1060.4065 1069.5602 1109.9830 1127.6584 1150.4581 1186.7312 1274.6080 1289.6420 1337.5122 1363.1335 1364.9300 1384.3015 1396.2043 1419.4314 1436.3792 1474.1760 1480.8627 1482.8297 1494.2043 1504.5587 1512.3114 1584.9137 1807.1679 2929.7447 3059.8492 3066.1741 3067.8477 3071.4453 3105.0993 3121.1624 3130.7962 3137.6560 3140.7646 3163.6928 3212.8263 Zero-point correction (Hartree): 0.185924 3-ONO2-2-hexoxyl_ts1.RSmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26965147 Electronic state : 2-A Cartesian coordinates (Angs): C -0.910267 1.812459 -0.508288 C 0.227864 0.092688 -0.423908 O -2.015385 1.290917 -0.717192 C -0.599271 2.451381 0.827520 H -0.318236 2.186080 -1.364249 C 1.627357 0.438893 -0.042324 O -0.388260 -0.637055 0.559514 H 0.021073 -0.250532 -1.429616 N -1.551786 -1.358798 0.157870 O -2.226710 -1.650948 1.085589 O -1.661292 -1.608637 -0.998045 C 2.583732 -0.744538 -0.241330 H 1.953730 1.283010 -0.654311 H 1.651321 0.757868 1.000941 C 4.008319 -0.381629 0.155478 H 2.230463 -1.587754 0.353879 H 2.553461 -1.058736 -1.286204 H 4.683047 -1.223742 0.010600 H 4.378603 0.452418 -0.441729 H 4.056470 -0.088818 1.204680 H 0.446237 2.741209 0.911698 H -0.875243 1.780154 1.639307 H -1.211668 3.350685 0.908102 Rotational constants (GHz): 1.3433600 0.7253200 0.5486000 Vibrational harmonic frequencies (cm-1): i370.4200 53.3482 65.8660 79.7618 82.0250 84.0553 122.7950 193.7989 229.8116 247.1544 250.3539 268.1437 307.7073 342.3960 444.6425 501.0125 523.4115 602.3424 719.9751 753.8976 791.5254 842.7943 867.6744 880.0264 892.6644 915.3304 963.3432 1028.5479 1061.0664 1069.6053 1112.2738 1127.8215 1162.1215 1198.0634 1274.0328 1299.4701 1331.6885 1361.3515 1369.0022 1381.7261 1396.3254 1415.2239 1437.0735 1474.3301 1480.7156 1483.6562 1496.7534 1504.5601 1510.7182 1588.1485 1808.1657 2932.7071 3059.6065 3061.5451 3067.4609 3070.4794 3097.8080 3117.6095 3133.2954 3137.8474 3140.7555 3163.6100 3200.0155 Zero-point correction (Hartree): 0.185855 3-ONO2-2-hexoxyl_ts1.RSpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26183644 Electronic state : 2-A Cartesian coordinates (Angs): C -0.309703 1.835558 -0.377365 C 0.282346 -0.104924 -0.526577 O -1.188162 1.732197 0.495380 C 0.978634 2.577503 -0.101977 H -0.614279 1.803697 -1.438207 C 1.040865 -0.521216 0.703333 O -0.885437 -0.720757 -0.926003 H 0.861593 0.009669 -1.438412 N -1.920930 -0.891440 0.041608 O -2.978240 -1.014220 -0.476069 O -1.603127 -0.945061 1.184071 C 2.552668 -0.451377 0.478244 H 0.731079 0.093548 1.549162 H 0.759186 -1.545073 0.956624 C 3.063540 -1.559724 -0.435367 H 2.824800 0.523924 0.071301 H 3.045693 -0.524918 1.447923 H 4.138594 -1.480964 -0.588861 H 2.855673 -2.538990 -0.003006 H 2.587844 -1.527424 -1.416796 H 1.733801 2.382210 -0.862239 H 1.361471 2.327481 0.886013 H 0.750687 3.644718 -0.115539 Rotational constants (GHz): 1.3725400 0.8210300 0.6037800 Vibrational harmonic frequencies (cm-1): i422.5463 41.5582 69.3714 79.2988 111.3321 138.1725 169.1179 199.6866 217.8858 227.6076 249.6296 301.5091 321.4712 373.2049 427.6409 465.0955 504.4264 615.8319 736.4552 772.3453 797.8193 822.9367 869.5431 881.1490 904.6813 923.5323 942.0450 997.1017 1060.9781 1086.9215 1111.8269 1130.5890 1145.8694 1177.7980 1255.9722 1293.2124 1339.1415 1367.7601 1375.4260 1388.4344 1396.9912 1419.8779 1431.6969 1468.0480 1474.8388 1481.1570 1496.0154 1505.8281 1509.2624 1578.8829 1805.9705 2949.0003 3061.1505 3062.9739 3070.6768 3076.4081 3106.1136 3110.7599 3129.0531 3133.0409 3140.8352 3155.4805 3159.9980 Zero-point correction (Hartree): 0.185940 3-ONO2-2-hexoxyl_ts1.RSpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26249679 Electronic state : 2-A Cartesian coordinates (Angs): C 0.336844 1.854537 0.088831 C -0.064385 -0.004993 0.819775 O 1.008329 1.554975 -0.912430 C -1.029511 2.486038 -0.050075 H 0.866790 2.085177 1.029661 C -1.051710 -0.720046 -0.058849 O 1.207151 -0.486043 1.052003 H -0.427337 0.304902 1.796214 N 2.000244 -0.862432 -0.073821 O 3.155321 -0.827151 0.181372 O 1.430645 -1.205266 -1.057324 C -2.475563 -0.596187 0.479469 H -0.985944 -0.344833 -1.082084 H -0.773027 -1.774592 -0.109570 C -3.477712 -1.279981 -0.440629 H -2.521240 -1.041938 1.475856 H -2.742396 0.454993 0.595685 H -4.490508 -1.207152 -0.047896 H -3.465907 -0.824300 -1.431291 H -3.237126 -2.336936 -0.559318 H -1.588345 2.462557 0.884476 H -1.595418 2.000803 -0.843774 H -0.880605 3.530020 -0.331311 Rotational constants (GHz): 1.4582800 0.7528900 0.5820700 Vibrational harmonic frequencies (cm-1): i420.6660 41.4795 61.8337 73.3958 116.3774 143.7938 151.0041 204.7960 226.5621 250.4791 262.0322 273.3327 291.5207 360.3973 413.4203 471.0094 508.3740 619.0337 721.7275 752.0948 798.4354 844.7218 869.0354 881.2399 903.5394 932.4581 944.2749 1022.8623 1064.2155 1078.7587 1119.3269 1141.7667 1146.2100 1183.9962 1265.0727 1299.6474 1331.1145 1363.7848 1373.0468 1393.8443 1399.2935 1416.5170 1433.7275 1468.0555 1473.5946 1481.3022 1498.6945 1503.6024 1513.2562 1580.4711 1806.9023 2948.5336 3058.6795 3062.3089 3063.3418 3068.9210 3094.9146 3111.0946 3131.3764 3133.5359 3142.2241 3148.2472 3158.3831 Zero-point correction (Hartree): 0.185892 3-ONO2-2-hexoxyl_ts1.RSpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25744613 Electronic state : 2-A Cartesian coordinates (Angs): C -0.158249 1.859503 -0.196263 C 0.112223 0.284032 1.123451 O 0.255998 1.366424 -1.254007 C -1.618673 2.188153 0.019524 H 0.545974 2.441199 0.424412 C -0.956094 -0.768347 0.982345 O 1.472263 0.059640 1.034031 H 0.018385 0.890559 2.018495 N 1.987274 -0.599121 -0.108890 O 3.132024 -0.349213 -0.281861 O 1.255732 -1.332126 -0.690747 C -1.497471 -1.204155 -0.391331 H -0.609830 -1.647568 1.538017 H -1.790279 -0.361327 1.559078 C -2.993591 -1.484253 -0.316059 H -1.282169 -0.439605 -1.135522 H -0.977901 -2.098962 -0.720488 H -3.372663 -1.844068 -1.271367 H -3.213834 -2.242757 0.437236 H -3.552906 -0.585086 -0.049811 H -1.858612 2.290479 1.077595 H -2.257195 1.437175 -0.440204 H -1.816898 3.146411 -0.464526 Rotational constants (GHz): 1.4348700 0.8464300 0.6669500 Vibrational harmonic frequencies (cm-1): i402.6588 45.5809 75.3022 84.5448 117.4374 135.9023 180.3654 191.6749 201.3197 213.8069 251.7740 281.2217 318.4487 334.1505 390.5531 500.1102 554.6028 597.7730 707.1066 779.2521 798.8320 830.6053 870.5130 882.0664 894.4412 907.2207 935.7841 999.4300 1071.9752 1076.5652 1116.1654 1135.4385 1138.5937 1191.3373 1270.6330 1327.0105 1337.9211 1371.8973 1386.4716 1397.2736 1403.9242 1413.2156 1434.6644 1458.0813 1470.2775 1480.2032 1501.6057 1505.7407 1521.1880 1597.2725 1804.4584 2946.5805 3027.8816 3051.2394 3064.2293 3079.3835 3107.2060 3110.7334 3130.5583 3136.9019 3158.5647 3161.3447 3168.7480 Zero-point correction (Hartree): 0.185978 3-ONO2-2-hexoxyl_ts1.RSpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26149844 Electronic state : 2-A Cartesian coordinates (Angs): C -2.180511 -0.051532 0.199195 C -0.248454 -0.541743 0.708205 O -1.972394 0.749937 -0.724244 C -2.824157 -1.395377 -0.052885 H -2.310037 0.344370 1.222292 C 0.326551 -1.479718 -0.308479 O 0.281910 0.694513 1.018115 H -0.467797 -0.988905 1.674280 N 0.540257 1.620243 -0.034367 O 0.541333 2.735326 0.363824 O 0.776607 1.180537 -1.111406 C 1.746757 -1.955244 0.048542 H -0.332063 -2.349073 -0.297721 H 0.297165 -1.056400 -1.307811 C 2.837943 -0.904290 -0.109447 H 1.746476 -2.340923 1.071036 H 1.969741 -2.804912 -0.599034 H 3.814627 -1.341989 0.093486 H 2.848684 -0.502248 -1.121584 H 2.702158 -0.072396 0.580909 H -2.595926 -2.114195 0.733999 H -2.517747 -1.783161 -1.021967 H -3.905505 -1.246944 -0.068433 Rotational constants (GHz): 1.2608200 0.9966300 0.6505600 Vibrational harmonic frequencies (cm-1): i387.5389 36.6755 60.9183 75.7952 121.6618 138.6473 155.9958 211.0244 233.0591 241.8795 282.3379 293.8987 334.9092 353.3846 453.8635 499.6013 503.3006 588.8982 716.8088 779.0657 789.4718 849.0390 863.3746 874.1262 894.2310 911.1477 937.9678 975.1827 1068.3451 1076.4613 1105.4624 1130.3120 1159.7700 1191.1572 1263.5949 1300.4978 1351.3090 1368.8305 1376.1266 1387.9949 1396.6464 1421.9271 1434.8848 1469.9335 1481.6559 1491.4818 1492.9250 1507.0805 1514.0572 1589.5097 1804.6255 2943.9711 3054.6581 3061.9440 3071.3564 3087.5860 3095.9555 3129.2695 3138.6118 3145.6939 3146.9565 3163.0874 3168.6264 Zero-point correction (Hartree): 0.186283 3-ONO2-2-hexoxyl_ts1.RSpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26363164 Electronic state : 2-A Cartesian coordinates (Angs): C 1.790374 -1.107189 -0.343280 C -0.159934 -0.491576 -0.571960 O 2.180193 -0.289664 0.503018 C 1.629104 -2.572591 -0.010015 H 1.957897 -0.883397 -1.411874 C -0.950977 -0.914191 0.628587 O -0.010479 0.828021 -0.948331 H -0.366233 -1.017397 -1.498801 N 0.439050 1.770073 0.024742 O 1.004166 2.678508 -0.480539 O 0.145942 1.570688 1.158435 C -2.345347 -0.272547 0.673108 H -1.060130 -1.997494 0.545362 H -0.404524 -0.703211 1.544354 C -3.182010 -0.562085 -0.567271 H -2.853435 -0.652890 1.560025 H -2.238413 0.803063 0.811795 H -4.192099 -0.171637 -0.455079 H -2.750141 -0.101506 -1.456492 H -3.257462 -1.636100 -0.747045 H 0.952253 -3.077110 -0.699276 H 1.282816 -2.689116 1.014678 H 2.610290 -3.043074 -0.096504 Rotational constants (GHz): 1.1641900 0.9996600 0.6440900 Vibrational harmonic frequencies (cm-1): i382.5929 43.1687 67.5180 78.8992 115.0861 127.1647 152.1690 204.1521 225.7300 231.8998 238.8288 276.5753 315.9722 403.3515 457.1859 503.9765 507.1726 589.8756 733.4071 761.4105 796.2060 844.3303 868.3490 870.7953 889.1051 909.6434 936.8624 979.9527 1057.8791 1073.9805 1108.3760 1130.2017 1157.1521 1191.7333 1267.9845 1286.2850 1351.5879 1364.8237 1370.4417 1387.0907 1396.4866 1419.4115 1433.7176 1470.7892 1479.0863 1492.5979 1496.0362 1506.8498 1512.3556 1593.8805 1804.6883 2945.7208 3058.0900 3062.0088 3077.1799 3078.8740 3111.5130 3129.5009 3133.2433 3139.6719 3144.1911 3162.9435 3164.2659 Zero-point correction (Hartree): 0.186102 3-ONO2-2-hexoxyl_ts1.RSpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26391646 Electronic state : 2-A Cartesian coordinates (Angs): C 1.677463 1.375310 0.064011 C 0.044369 0.409275 0.868167 O 1.883286 0.659565 -0.926658 C 1.180720 2.795612 -0.077257 H 2.227818 1.159851 0.997194 C -1.155415 0.707342 0.024857 O 0.533439 -0.866337 1.063121 H 0.063762 0.861957 1.855153 N 0.774705 -1.688569 -0.076782 O 1.634119 -2.475073 0.129076 O 0.069193 -1.538136 -1.021165 C -2.363998 -0.156982 0.403606 H -1.397927 1.756897 0.202786 H -0.928380 0.595750 -1.033225 C -3.584938 0.212868 -0.427715 H -2.114234 -1.206658 0.250623 H -2.581164 -0.032316 1.466785 H -4.444540 -0.398581 -0.157673 H -3.856584 1.258946 -0.280821 H -3.385750 0.064466 -1.489227 H 0.702086 3.154439 0.833753 H 0.497436 2.872632 -0.920324 H 2.045044 3.431902 -0.276541 Rotational constants (GHz): 1.1720000 0.9285000 0.6105500 Vibrational harmonic frequencies (cm-1): i381.7955 46.9253 60.5976 72.5172 102.6709 119.3322 145.4112 205.4123 226.8597 234.5111 247.4329 293.8937 313.4787 336.0218 455.3930 493.5140 509.2733 591.2760 727.4692 756.8729 797.3143 849.7664 870.8201 872.6598 891.8666 920.8547 936.2021 982.0347 1060.5598 1075.4802 1112.8622 1130.2815 1172.1971 1193.4678 1269.6749 1310.0838 1331.5145 1366.7599 1374.1627 1387.2036 1395.4817 1413.3185 1433.3416 1470.8008 1479.2737 1491.7075 1497.4395 1503.5122 1510.4429 1595.2329 1804.0259 2944.4454 3061.1268 3061.2840 3064.5430 3079.0422 3110.8901 3129.0417 3132.2967 3139.8696 3143.3069 3159.9865 3162.5459 Zero-point correction (Hartree): 0.185961 3-ONO2-2-hexoxyl_ts1.RSppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26641799 Electronic state : 2-A Cartesian coordinates (Angs): C 0.109327 1.930871 0.113716 C -0.172859 -0.065263 -0.054930 O 0.167736 2.271656 -1.079973 C -1.084827 2.303880 0.968720 H 1.047839 1.774983 0.672619 C -1.393083 -0.278581 -0.903882 O 0.955589 -0.568268 -0.668383 H -0.218028 -0.277879 1.007594 N 2.090574 -0.731476 0.147835 O 3.031402 -1.111951 -0.463330 O 1.972856 -0.491865 1.313330 C -2.562437 -0.834774 -0.090220 H -1.658022 0.664035 -1.384249 H -1.132908 -0.971232 -1.706964 C -2.325261 -2.264774 0.379755 H -2.748169 -0.183308 0.767164 H -3.460738 -0.794834 -0.706905 H -3.165562 -2.633699 0.965537 H -2.189307 -2.931264 -0.472610 H -1.431870 -2.340116 1.002117 H -1.131634 1.721730 1.888617 H -2.007969 2.190902 0.402018 H -0.983471 3.356283 1.238119 Rotational constants (GHz): 1.1544000 0.8297600 0.5896100 Vibrational harmonic frequencies (cm-1): i436.0960 19.6157 66.4383 71.3661 77.0814 115.7114 157.0213 190.5972 220.6547 224.6139 239.3826 285.5453 338.6089 376.4208 429.0554 462.5097 511.4413 643.3875 731.3500 780.8179 800.0865 845.9219 880.3525 898.2906 902.3409 923.8690 946.8419 1018.6924 1058.0523 1093.0902 1110.4072 1126.9962 1146.0845 1183.8380 1258.8285 1296.6595 1327.8076 1364.4793 1376.3636 1379.7319 1394.7378 1419.7857 1427.7372 1470.5198 1480.9443 1491.0103 1495.0215 1505.8611 1508.2926 1575.9945 1786.6798 2965.4582 3058.3141 3062.4532 3063.0547 3072.8320 3101.9485 3112.3027 3126.1167 3132.4677 3140.0060 3154.8264 3170.8512 Zero-point correction (Hartree): 0.185893 3-ONO2-2-hexoxyl_ts1.RSppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26674846 Electronic state : 2-A Cartesian coordinates (Angs): C 0.182041 1.786535 -0.111642 C 0.009094 -0.212379 0.145416 O 0.153663 1.869768 -1.351738 C -0.975361 2.291177 0.724701 H 1.158190 1.787957 0.402320 C -1.281191 -0.641820 -0.488799 O 1.086267 -0.772073 -0.510530 H 0.102196 -0.229665 1.226473 N 2.324524 -0.711050 0.154245 O 3.206199 -1.159299 -0.497775 O 2.338160 -0.248758 1.256842 C -2.369127 -0.928863 0.543897 H -1.608298 0.126051 -1.193452 H -1.087877 -1.538121 -1.082637 C -3.686220 -1.300402 -0.123079 H -2.039844 -1.739400 1.197638 H -2.511015 -0.053442 1.180305 H -4.456748 -1.516346 0.615064 H -4.042284 -0.486391 -0.755356 H -3.566636 -2.182243 -0.753326 H -0.960038 1.889985 1.737698 H -1.922036 2.059510 0.238759 H -0.887004 3.376862 0.789431 Rotational constants (GHz): 1.4198600 0.6605400 0.5351000 Vibrational harmonic frequencies (cm-1): i443.1593 46.7900 63.4633 71.3091 82.6033 100.7019 140.8815 203.7933 241.5522 247.2524 254.2935 263.2416 291.1126 335.2047 429.4691 480.4006 518.7777 649.5574 728.6807 746.0757 801.6849 861.2002 880.0518 899.4866 904.0310 929.0231 948.4965 1049.4087 1064.5426 1091.1081 1116.4238 1144.5651 1147.9016 1177.3992 1266.1781 1296.7073 1328.8114 1352.2103 1366.5490 1388.9647 1394.2412 1417.0787 1427.7143 1471.7645 1478.2274 1489.8575 1499.5400 1503.7613 1514.3288 1574.4012 1787.3845 2966.9390 3057.2475 3061.5568 3062.2956 3067.1267 3088.3028 3106.6420 3130.6909 3132.0063 3141.5693 3155.4173 3165.2809 Zero-point correction (Hartree): 0.185906 3-ONO2-2-hexoxyl_ts1.RSpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26903118 Electronic state : 2-A Cartesian coordinates (Angs): C 0.151104 1.691537 -0.592705 C 0.065357 0.046668 0.622973 O -0.891764 1.593136 -1.261228 C 0.294304 2.775859 0.456122 H 1.099879 1.339737 -1.033129 C -1.374347 -0.267798 0.868033 O 0.703378 -0.990337 -0.027289 H 0.650787 0.471875 1.428997 N 2.109274 -0.942850 -0.028488 O 2.588993 -1.844407 -0.630321 O 2.631408 -0.040629 0.557017 C -2.078865 -1.029650 -0.249794 H -1.435330 -0.841064 1.801085 H -1.881568 0.682590 1.048580 C -3.563419 -1.184647 0.050124 H -1.936399 -0.489507 -1.184871 H -1.617287 -2.010513 -0.367109 H -4.065539 -1.746268 -0.735776 H -3.723129 -1.711633 0.992338 H -4.046077 -0.209606 0.125222 H 1.196991 2.646022 1.051060 H -0.583446 2.800962 1.101273 H 0.355290 3.733439 -0.062202 Rotational constants (GHz): 1.2897700 0.7623100 0.5533100 Vibrational harmonic frequencies (cm-1): i410.5768 39.1011 60.4651 70.3091 97.6619 104.0096 147.9066 185.2388 230.9306 243.5064 258.4683 268.2895 301.7163 322.7265 405.1181 500.7052 582.8407 619.9375 730.1536 770.4761 800.5558 856.9072 882.2995 886.3176 904.5037 920.4275 962.0539 1019.2827 1061.6384 1068.7891 1117.0201 1145.6557 1152.1010 1183.5085 1264.9678 1321.8824 1334.1002 1353.9043 1360.0976 1394.5144 1404.9963 1415.4499 1420.7724 1457.5407 1477.6424 1481.7260 1497.6540 1506.4090 1510.7901 1573.2929 1784.3295 2959.3410 3022.4967 3057.8222 3064.6747 3080.1132 3092.8911 3114.3756 3137.5310 3138.7878 3140.4925 3155.0517 3185.7098 Zero-point correction (Hartree): 0.185921 3-ONO2-2-hexoxyl_ts1.RSpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26775565 Electronic state : 2-A Cartesian coordinates (Angs): C 0.571292 1.556407 0.603446 C 0.012033 0.174439 -0.823531 O 0.835422 0.836301 1.578326 C 1.648359 2.315285 -0.140882 H -0.435225 2.002426 0.531606 C 1.215067 -0.582763 -1.292608 O -0.905506 -0.663491 -0.223898 H -0.439713 0.887178 -1.504539 N -2.199372 -0.145530 -0.041674 O -2.908861 -0.902074 0.531083 O -2.426385 0.943574 -0.479596 C 2.115058 -1.234971 -0.238484 H 0.843948 -1.359768 -1.973070 H 1.800012 0.107742 -1.900989 C 1.419540 -2.256921 0.651984 H 2.930265 -1.715311 -0.782448 H 2.556735 -0.460324 0.386707 H 2.153756 -2.787126 1.256948 H 0.717561 -1.771557 1.326212 H 0.874165 -2.993483 0.059662 H 1.328536 2.599647 -1.143290 H 2.567428 1.735143 -0.189126 H 1.852677 3.230814 0.417187 Rotational constants (GHz): 1.3428400 0.8529400 0.6624800 Vibrational harmonic frequencies (cm-1): i411.2861 53.7178 69.5062 89.3910 107.8680 112.2753 175.9557 204.2209 217.4505 245.2001 261.6886 289.0748 316.3515 351.6290 398.4118 497.6998 562.6237 605.7876 726.0119 799.2735 803.1955 834.7896 870.2404 883.0662 909.5532 922.7806 941.4441 1008.0141 1062.1267 1074.0137 1117.9674 1137.6709 1143.8130 1180.8731 1268.7386 1310.3750 1349.3800 1369.4082 1376.7123 1390.4313 1397.4171 1419.1566 1423.8116 1461.1384 1473.1687 1483.0540 1486.2011 1498.4082 1515.3843 1587.4306 1786.3534 2965.3177 3016.1064 3062.9315 3063.9755 3070.9300 3108.2242 3120.8590 3129.6724 3134.8178 3158.4505 3162.6045 3172.1632 Zero-point correction (Hartree): 0.186209 3-ONO2-2-hexoxyl_ts1.RSpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26899461 Electronic state : 2-A Cartesian coordinates (Angs): C -0.063935 1.721688 0.277871 C -0.078562 -0.020041 -0.800295 O -0.067052 1.278515 1.440479 C 1.132794 2.454975 -0.285714 H -1.026890 2.003901 -0.177535 C 1.314390 -0.548932 -0.910561 O -0.856907 -0.915071 -0.096692 H -0.559373 0.377990 -1.687957 N -2.229751 -0.630656 -0.032973 O -2.813923 -1.380505 0.673576 O -2.632195 0.282105 -0.691827 C 1.970954 -0.936716 0.412452 H 1.275496 -1.428302 -1.566489 H 1.916127 0.193842 -1.435507 C 3.401299 -1.410151 0.195377 H 1.944497 -0.083551 1.090406 H 1.381789 -1.720757 0.888037 H 3.866737 -1.696763 1.136752 H 3.433930 -2.273554 -0.470807 H 4.009950 -0.622497 -0.252136 H 1.120985 2.475657 -1.375542 H 2.062195 2.017285 0.073953 H 1.081797 3.486055 0.068565 Rotational constants (GHz): 1.4615600 0.7389800 0.5852500 Vibrational harmonic frequencies (cm-1): i417.2293 24.4371 66.7521 77.4531 107.3564 111.1239 144.2088 223.3504 244.6363 250.0887 261.3897 286.5709 306.8052 310.4274 401.8813 497.6674 578.8730 619.9428 731.7835 769.1964 802.8897 857.6729 872.3357 885.7954 914.1552 925.6701 959.4160 1015.6241 1066.0039 1069.0023 1120.9562 1142.3761 1146.5446 1183.7212 1258.9998 1320.4373 1334.6935 1345.1000 1375.2822 1396.5486 1402.3457 1417.3144 1420.1365 1462.7594 1473.5128 1485.7354 1499.0179 1505.8537 1515.8314 1573.7972 1788.5756 2975.2800 3014.4528 3055.7996 3061.6633 3086.2254 3103.7741 3111.2349 3129.4157 3135.6348 3141.2565 3158.0078 3160.0395 Zero-point correction (Hartree): 0.186092 3-ONO2-2-hexoxyl_ts1.RSpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26834983 Electronic state : 2-A Cartesian coordinates (Angs): C -2.059640 -0.294482 -0.280805 C -0.067544 -0.329842 0.168148 O -2.075939 -0.907385 -1.360204 C -2.634701 -0.913082 0.976648 H -2.053141 0.809363 -0.292835 C 0.460497 -1.636578 -0.322055 O 0.498250 0.721192 -0.526687 H -0.148886 -0.152846 1.235022 N 0.345238 1.995560 0.047232 O 0.836840 2.848574 -0.613244 O -0.231627 2.064894 1.092533 C 1.777410 -2.041658 0.351572 H -0.302113 -2.392123 -0.133199 H 0.575590 -1.574108 -1.404527 C 2.920773 -1.060104 0.125547 H 1.606251 -2.171467 1.422684 H 2.054160 -3.022786 -0.037205 H 3.853549 -1.455816 0.524264 H 3.061627 -0.863035 -0.937630 H 2.733535 -0.104088 0.614826 H -2.384696 -0.332573 1.863483 H -2.293191 -1.941412 1.088986 H -3.720314 -0.931758 0.871987 Rotational constants (GHz): 1.0221300 0.9629900 0.5981000 Vibrational harmonic frequencies (cm-1): i411.8134 40.3124 52.2492 64.1343 74.2597 106.3175 145.5535 184.4532 212.2431 240.3863 255.0912 282.4045 320.2139 354.0758 451.8670 496.2070 504.3319 610.7577 725.2975 786.6419 799.8836 856.0591 874.0567 888.2746 900.3745 920.3965 948.3642 1003.5535 1063.2413 1075.3405 1104.2053 1131.0232 1151.4127 1182.5411 1270.9372 1292.4732 1331.5353 1360.9955 1370.1842 1381.8654 1394.8662 1421.3446 1425.2270 1471.1478 1476.2376 1482.6733 1491.8975 1503.6130 1507.0859 1577.7740 1783.1137 2958.5951 3058.2523 3064.4266 3065.0677 3085.7981 3098.2331 3131.2015 3134.5386 3136.6053 3140.2412 3154.4498 3176.4453 Zero-point correction (Hartree): 0.185790 3-ONO2-2-hexoxyl_ts1.RSpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26908879 Electronic state : 2-A Cartesian coordinates (Angs): C -0.904566 -1.846265 -0.144442 C 0.224915 -0.149961 0.026354 O -0.539717 -2.276824 -1.249841 C -0.524436 -2.560343 1.136177 H -1.830267 -1.247458 -0.083804 C 1.521695 -0.428807 -0.655811 O -0.451224 0.858390 -0.631381 H 0.183342 -0.067200 1.105327 N -1.524038 1.441060 0.066771 O -2.070621 2.280728 -0.566649 O -1.744988 1.041017 1.171666 C 2.523840 0.725165 -0.525056 H 1.932119 -1.337494 -0.212155 H 1.317059 -0.648918 -1.702607 C 2.885316 1.056998 0.917678 H 3.423078 0.443464 -1.073831 H 2.118955 1.607780 -1.022171 H 3.672673 1.807688 0.959829 H 2.030082 1.451763 1.467669 H 3.240047 0.169641 1.444799 H -0.757191 -1.963103 2.016615 H 0.531762 -2.826149 1.127312 H -1.101581 -3.484652 1.185862 Rotational constants (GHz): 1.0006500 0.9206800 0.6072700 Vibrational harmonic frequencies (cm-1): i404.8973 35.1893 38.5128 70.2165 77.0746 102.7940 145.7036 184.5940 207.6694 221.4750 256.8870 284.4612 307.8985 381.3054 448.5524 498.8824 511.8086 603.8168 737.4111 760.9324 801.6546 863.9293 875.6904 885.8340 903.0292 920.4804 954.9732 1007.7870 1060.3605 1069.9359 1106.8637 1131.7193 1152.0037 1178.2848 1276.7132 1292.3606 1335.8666 1359.2522 1369.1413 1381.9586 1393.4968 1417.1417 1429.7659 1473.1663 1478.2072 1481.9949 1494.3150 1504.8174 1509.9904 1579.6329 1784.7077 2955.5201 3057.6352 3064.8030 3073.0036 3083.6039 3104.7515 3126.5384 3136.2368 3138.0129 3138.7960 3156.0153 3191.6657 Zero-point correction (Hartree): 0.185846 3-ONO2-2-hexoxyl_ts1.RSpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26952992 Electronic state : 2-A Cartesian coordinates (Angs): C 0.811636 1.832826 -0.361770 C -0.077937 0.089800 0.242798 O 0.155488 2.102862 -1.379814 C 0.673306 2.660324 0.899329 H 1.779895 1.314173 -0.472362 C -1.513902 0.186869 -0.142213 O 0.534540 -0.936885 -0.448632 H 0.200299 0.133786 1.289698 N 1.792722 -1.340152 0.032244 O 2.266050 -2.210689 -0.618453 O 2.216277 -0.783612 1.002038 C -2.347687 -0.965832 0.424535 H -1.891922 1.142991 0.223528 H -1.582482 0.217203 -1.229898 C -3.813414 -0.832936 0.032494 H -1.947539 -1.912222 0.057664 H -2.253326 -0.982570 1.512763 H -4.405116 -1.653764 0.434611 H -4.233121 0.101059 0.407523 H -3.924764 -0.835959 -1.051967 H 1.165285 2.188233 1.748464 H -0.376766 2.843531 1.123510 H 1.149645 3.624893 0.718608 Rotational constants (GHz): 1.0977700 0.7783900 0.5344900 Vibrational harmonic frequencies (cm-1): i403.9360 38.2950 66.4663 75.3359 81.5881 87.9881 119.5396 181.3983 223.5346 229.3293 253.0859 284.8155 302.9623 308.6397 450.5576 494.5633 519.3966 608.4656 730.0303 759.0420 801.9695 867.7026 876.3140 891.9027 911.3611 921.5634 950.9640 1024.5118 1062.6298 1070.0301 1111.7963 1134.3916 1154.5835 1194.2372 1275.0682 1300.6971 1328.4883 1356.1595 1360.8092 1386.9937 1393.7005 1415.5785 1425.5400 1472.5568 1477.8115 1481.2954 1497.7286 1504.3748 1512.1667 1579.7620 1784.7506 2959.0084 3058.1230 3063.5081 3064.7269 3082.3747 3096.2261 3127.7349 3135.7847 3136.4851 3140.3754 3155.4596 3179.7030 Zero-point correction (Hartree): 0.185766 3-ONO2-2-hexoxyl_ts1.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26186830 Electronic state : 2-A Cartesian coordinates (Angs): C 0.758928 -2.101215 0.127938 C -0.086295 -0.257172 0.254316 O 0.759319 -2.273028 -1.100440 C 2.056363 -1.870959 0.874319 H -0.067769 -2.522113 0.726054 C 0.738988 0.710692 -0.533236 O -1.346946 -0.565929 -0.258135 H -0.083583 -0.175700 1.337342 N -2.341613 0.366517 0.099312 O -3.411723 0.090420 -0.325092 O -1.993039 1.297712 0.768083 C 1.576419 1.620663 0.361242 H 1.371064 0.164333 -1.238447 H 0.058434 1.313997 -1.140895 C 2.428308 2.582552 -0.455087 H 0.908019 2.177377 1.021286 H 2.217615 1.012786 1.003236 H 3.016412 3.234572 0.188557 H 3.115724 2.037885 -1.103248 H 1.802084 3.211427 -1.088725 H 1.896858 -1.446956 1.864697 H 2.717385 -1.233017 0.289854 H 2.541886 -2.840974 0.992825 Rotational constants (GHz): 1.1397000 0.7909500 0.5285700 Vibrational harmonic frequencies (cm-1): i490.2663 43.3514 63.8979 69.6857 83.8174 88.2041 127.4907 199.2591 228.1516 231.5863 247.0542 253.7518 286.0408 363.5499 438.6898 475.5101 513.7510 650.7382 706.4300 733.5917 800.1860 831.8805 867.3577 872.9327 896.5484 923.1564 936.5923 1036.4818 1055.1899 1078.6959 1118.3577 1141.0632 1146.4461 1152.6751 1259.8262 1295.1067 1327.6130 1362.6973 1369.3788 1389.9326 1395.2255 1416.7406 1434.5719 1469.9377 1474.9815 1483.1563 1499.1843 1504.2856 1513.4755 1575.2090 1776.1976 2959.1305 3049.1764 3059.9178 3063.4067 3064.9460 3079.2806 3100.3448 3129.5742 3134.6476 3140.6625 3150.7589 3159.1799 Zero-point correction (Hartree): 0.185217 3-ONO2-2-hexoxyl_ts1.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26554820 Electronic state : 2-A Cartesian coordinates (Angs): C 0.414377 1.611108 0.404633 C 0.185738 -0.227168 -0.504021 O 1.586319 1.853734 0.065154 C -0.729645 2.392601 -0.203032 H 0.224624 1.172984 1.398858 C 0.808020 -1.278086 0.365945 O -1.124390 -0.426279 -0.932968 H 0.722662 0.050817 -1.402585 N -2.110333 -0.627546 0.047337 O -3.125261 -1.035814 -0.410869 O -1.835228 -0.345476 1.175560 C 2.292084 -1.045762 0.650700 H 0.260161 -1.376136 1.300496 H 0.688992 -2.225147 -0.177521 C 3.145854 -0.912799 -0.604121 H 2.408572 -0.152756 1.263699 H 2.637799 -1.891960 1.245551 H 4.204295 -0.916933 -0.348997 H 2.965188 -1.739976 -1.293882 H 2.942812 0.024985 -1.119758 H -1.702798 1.988580 0.064524 H -0.624067 2.440354 -1.285334 H -0.665995 3.409325 0.187951 Rotational constants (GHz): 1.5287800 0.7727300 0.5969700 Vibrational harmonic frequencies (cm-1): i409.9589 54.3859 72.3154 77.1854 127.7360 134.6446 159.2747 181.2830 219.4693 238.6680 258.1506 312.2458 328.5127 355.7809 423.0361 461.1880 508.7300 640.2766 732.2427 768.5105 813.6012 851.2727 870.7732 887.6852 891.3983 915.8880 946.8956 992.2409 1049.7072 1090.3928 1121.6926 1128.8527 1146.6931 1156.7688 1261.2824 1303.3496 1344.2501 1365.7697 1378.1601 1392.9121 1398.2153 1419.8911 1430.6546 1471.5988 1475.5962 1481.7664 1489.7592 1499.1165 1520.3891 1567.8431 1780.7766 2973.5967 3009.6375 3057.7418 3072.4073 3078.6397 3117.7995 3130.5577 3135.1374 3141.7668 3144.8982 3174.7150 3196.3362 Zero-point correction (Hartree): 0.186199 3-ONO2-2-hexoxyl_ts1.RStmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26302744 Electronic state : 2-A Cartesian coordinates (Angs): C 0.547605 1.529268 0.287202 C 0.029436 -0.141220 -0.815021 O 1.619030 1.804685 -0.279781 C -0.668120 2.407403 0.089756 H 0.568009 0.940946 1.220109 C 0.792464 -1.339718 -0.333280 O -1.354578 -0.250991 -0.929134 H 0.348145 0.284379 -1.759630 N -2.075918 -0.604241 0.222827 O -3.198700 -0.899528 -0.020254 O -1.507942 -0.539935 1.272205 C 2.314983 -1.200326 -0.480083 H 0.533148 -1.580324 0.696551 H 0.430617 -2.171126 -0.950121 C 3.015282 -0.812323 0.816344 H 2.711065 -2.154896 -0.826923 H 2.544696 -0.464955 -1.252733 H 4.093892 -0.768573 0.671047 H 2.691609 0.168431 1.157983 H 2.811758 -1.545243 1.598349 H -1.569578 1.978032 0.520365 H -0.817764 2.619364 -0.967334 H -0.466556 3.351307 0.598751 Rotational constants (GHz): 1.5119700 0.7783100 0.6091800 Vibrational harmonic frequencies (cm-1): i407.1120 54.8247 64.6838 78.4863 123.2282 136.3888 151.2941 178.6147 222.3255 225.2965 242.5575 322.1505 336.3308 352.5493 387.5157 454.8141 506.8484 640.6506 749.5891 764.2161 812.0386 843.8494 866.4570 885.8161 892.1425 926.1568 956.7186 1002.8629 1054.2786 1095.7041 1113.7715 1125.3019 1141.6749 1171.8233 1263.9034 1296.0587 1340.8069 1368.1288 1376.2202 1389.9304 1397.3350 1416.1285 1425.8661 1471.0458 1476.5222 1478.9610 1490.7460 1501.3974 1512.9391 1572.4794 1780.6876 2970.4088 3023.2639 3066.0241 3070.9890 3072.4288 3107.5105 3118.5446 3133.6283 3140.5554 3161.2922 3170.9243 3181.8322 Zero-point correction (Hartree): 0.186030 3-ONO2-2-hexoxyl_ts1.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26644904 Electronic state : 2-A Cartesian coordinates (Angs): C -0.139856 1.803933 0.497241 C 0.025849 0.092648 -0.619821 O 1.057327 2.128174 0.570476 C -1.117958 2.603693 -0.331482 H -0.582043 1.221207 1.322990 C 1.075394 -0.755356 0.035254 O -1.237782 -0.421352 -0.886131 H 0.306848 0.605601 -1.533644 N -1.898443 -1.106383 0.149222 O -2.888734 -1.639868 -0.227713 O -1.414751 -1.060298 1.239587 C 2.453295 -0.462207 -0.552139 H 1.089220 -0.577070 1.110982 H 0.817112 -1.809524 -0.107182 C 3.543058 -1.244942 0.166966 H 2.452429 -0.712000 -1.615654 H 2.644707 0.608374 -0.468727 H 4.522050 -1.042722 -0.264291 H 3.578090 -0.972712 1.222071 H 3.362704 -2.319019 0.103520 H -2.003483 2.026326 -0.592108 H -0.630347 2.974143 -1.231509 H -1.435353 3.462210 0.263135 Rotational constants (GHz): 1.2464600 0.7803900 0.5512000 Vibrational harmonic frequencies (cm-1): i403.7945 34.6101 52.0585 73.1619 108.3244 114.6930 137.8037 179.4737 200.0517 246.0779 252.7304 275.1089 331.6970 338.2429 391.7526 470.6344 507.5099 640.7920 733.9388 759.7317 807.7028 855.0444 869.0404 890.1137 890.4041 923.8340 946.7990 1023.2565 1057.0477 1078.5704 1121.1581 1141.1578 1147.8137 1170.8392 1268.0699 1300.8684 1336.4052 1366.8491 1372.1930 1395.6094 1399.6855 1415.1420 1424.5947 1463.4779 1472.1709 1480.1110 1497.7207 1504.8146 1510.3511 1579.6653 1783.4152 2972.6004 3047.1070 3058.8969 3062.3816 3064.6095 3099.7664 3111.7179 3132.3158 3134.8700 3141.0713 3161.8506 3172.3100 Zero-point correction (Hartree): 0.185675 3-ONO2-2-hexoxyl_ts1.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25918623 Electronic state : 2-A Cartesian coordinates (Angs): C 1.716118 -0.641143 -0.412912 C 0.315661 -0.210428 1.003997 O 2.679297 -0.057658 0.121354 C 1.630374 -2.150710 -0.429525 H 1.170713 -0.132443 -1.216844 C 0.222171 1.269919 1.236485 O -0.864733 -0.951253 0.907138 H 0.882742 -0.731176 1.767201 N -1.697596 -0.742954 -0.206049 O -2.822895 -1.053137 0.003611 O -1.185921 -0.342437 -1.207053 C -0.472607 2.201050 0.241184 H -0.280107 1.365108 2.206889 H 1.252863 1.598043 1.378925 C 0.282497 2.430475 -1.064070 H -1.492982 1.869590 0.041353 H -0.574046 3.156963 0.757365 H -0.101049 3.313982 -1.572608 H 1.345727 2.582016 -0.873155 H 0.176953 1.592847 -1.748225 H 0.622845 -2.500760 -0.646845 H 1.976985 -2.562197 0.517000 H 2.291252 -2.510386 -1.220053 Rotational constants (GHz): 1.2194800 0.9799700 0.7053800 Vibrational harmonic frequencies (cm-1): i422.1902 31.0411 37.8755 74.5807 121.8172 136.1778 167.1325 181.4806 204.2812 235.9692 261.7542 271.2030 312.0537 367.0002 402.0826 499.0908 546.7407 634.0761 747.9145 776.8335 810.5291 821.5070 851.2934 877.3649 892.9983 901.1340 951.6507 990.7372 1054.1365 1074.2801 1110.7047 1135.3306 1151.1828 1166.9613 1270.2745 1305.1425 1366.7172 1371.9336 1387.9215 1396.4644 1398.5437 1419.6347 1428.3401 1454.4129 1470.5080 1479.4838 1495.9162 1503.0121 1521.6724 1563.9627 1782.3093 3022.6692 3051.1334 3065.7282 3070.4218 3072.1198 3097.5343 3114.5806 3135.2544 3135.8475 3162.3456 3165.6712 3177.5874 Zero-point correction (Hartree): 0.186095 3-ONO2-2-hexoxyl_ts1.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26094845 Electronic state : 2-A Cartesian coordinates (Angs): C -1.718006 -0.874788 -0.436053 C -0.448915 -0.044152 0.976146 O -1.600696 -2.069863 -0.126183 C -2.984282 -0.101497 -0.156592 H -1.097096 -0.465359 -1.252108 C 0.840054 -0.805725 0.915484 O -0.431848 1.341770 0.855468 H -1.108770 -0.248850 1.810588 N 0.445049 1.815825 -0.159742 O 1.497847 2.194689 0.235853 O -0.010257 1.808663 -1.258196 C 1.457744 -1.074965 -0.460703 H 1.565285 -0.281882 1.549354 H 0.631211 -1.768642 1.382349 C 2.766292 -1.840375 -0.311592 H 0.750611 -1.663017 -1.045096 H 1.647708 -0.149777 -1.005628 H 3.203441 -2.061312 -1.283745 H 3.493728 -1.264166 0.261478 H 2.602907 -2.785999 0.206422 H -2.804977 0.971903 -0.141695 H -3.427481 -0.429746 0.781995 H -3.689593 -0.316986 -0.961403 Rotational constants (GHz): 1.1493600 0.9869000 0.6398700 Vibrational harmonic frequencies (cm-1): i358.6331 28.6775 49.6009 86.5102 101.1037 128.1971 150.1549 166.5264 196.3961 218.7868 257.1204 259.3975 315.6255 339.9696 384.4111 502.1691 602.6189 626.8545 655.4854 731.8685 828.2332 852.1909 875.6078 886.7664 899.2838 916.8199 945.9313 992.3481 1060.2346 1069.7857 1121.8795 1141.3844 1145.8737 1166.1175 1278.1439 1327.3358 1345.9325 1367.6013 1378.1542 1398.6165 1401.5399 1415.3331 1434.5521 1451.1681 1474.8545 1479.3647 1493.2740 1505.4941 1509.1296 1597.0178 1789.8577 2968.7454 3030.3122 3060.9393 3064.9519 3086.8146 3110.4237 3120.0389 3135.0915 3142.3234 3142.6656 3165.1665 3187.7867 Zero-point correction (Hartree): 0.185822 3-ONO2-2-hexoxyl_ts1.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26602973 Electronic state : 2-A Cartesian coordinates (Angs): C 2.180389 -0.407155 0.335880 C 0.304298 -0.569675 -0.487476 O 2.588115 -1.552315 0.075845 C 2.726225 0.798576 -0.394945 H 1.757105 -0.204916 1.332915 C -0.454582 -1.468781 0.437868 O -0.216109 0.665133 -0.863644 H 0.642610 -1.011243 -1.417865 N -0.626617 1.540205 0.154369 O -1.316717 2.414841 -0.253474 O -0.229208 1.326116 1.260216 C -1.826715 -1.890388 -0.109530 H 0.185662 -2.342212 0.562764 H -0.575705 -1.011142 1.418557 C -2.861952 -0.770372 -0.125616 H -1.708324 -2.308107 -1.111476 H -2.185297 -2.703426 0.523495 H -3.849512 -1.161491 -0.365542 H -2.926670 -0.288202 0.852111 H -2.628073 -0.006680 -0.866517 H 2.129789 1.691813 -0.220000 H 2.797635 0.597032 -1.462344 H 3.732463 0.983698 -0.015295 Rotational constants (GHz): 1.3605600 0.9014500 0.6207800 Vibrational harmonic frequencies (cm-1): i393.7516 42.3932 62.6041 70.4087 99.4634 114.2426 148.6349 189.0501 220.1839 252.3187 262.6310 294.7059 325.3831 360.6611 436.4574 498.1354 527.5406 611.2777 731.3159 779.4016 807.4815 860.1969 866.8564 876.8221 890.6854 913.7759 938.0363 972.3812 1060.4214 1067.9439 1102.9972 1126.6524 1153.6401 1175.7282 1268.9264 1291.9102 1348.7127 1368.9866 1371.6400 1386.6353 1398.8913 1418.9577 1428.1341 1471.6350 1479.5705 1488.8223 1493.0342 1507.2028 1520.9274 1575.2527 1781.0604 2985.3503 3058.4285 3063.5312 3068.0747 3089.4157 3101.3381 3129.4410 3138.3589 3139.3575 3143.5572 3165.5646 3182.8283 Zero-point correction (Hartree): 0.186140 3-ONO2-2-hexoxyl_ts1.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26629434 Electronic state : 2-A Cartesian coordinates (Angs): C 2.065801 -0.706882 0.298776 C 0.120165 -0.537716 -0.346275 O 2.151216 -1.945915 0.268795 C 2.784762 0.153246 -0.715284 H 1.827287 -0.210172 1.252832 C -0.716557 -1.143119 0.740760 O -0.177681 0.738180 -0.816433 H 0.269662 -1.123678 -1.244767 N -0.317519 1.766483 0.128366 O 0.081625 1.557198 1.234587 O -0.810868 2.741542 -0.334199 C -2.217738 -0.918557 0.522303 H -0.481606 -2.207773 0.728695 H -0.420967 -0.760753 1.715733 C -2.724285 -1.474525 -0.802847 H -2.745379 -1.391581 1.350998 H -2.444867 0.148339 0.588170 H -3.805363 -1.372953 -0.880650 H -2.283529 -0.948881 -1.650423 H -2.477880 -2.533029 -0.897619 H 2.402563 1.172357 -0.733934 H 2.718603 -0.291253 -1.706735 H 3.836885 0.191265 -0.427457 Rotational constants (GHz): 1.1753400 0.9324800 0.6243300 Vibrational harmonic frequencies (cm-1): i395.8643 24.2020 49.3233 53.3649 98.3665 113.4610 131.4337 177.0354 216.0181 225.8049 245.7157 291.4606 328.3110 377.9226 433.0068 501.9857 543.3787 614.2519 739.7840 763.4253 810.5134 857.1502 866.4949 880.7688 893.0710 901.8824 936.1479 975.2644 1052.4295 1062.6485 1110.5784 1128.6002 1156.6594 1171.0516 1264.2597 1290.2443 1345.7274 1367.6342 1373.9548 1385.9510 1399.8669 1420.6055 1425.5412 1469.6547 1477.4442 1486.5885 1493.6322 1505.9853 1511.3368 1578.6400 1779.8519 2987.4706 3059.9242 3064.3296 3066.0812 3090.7072 3103.4112 3130.2845 3136.6348 3138.0771 3141.7717 3163.1239 3194.6964 Zero-point correction (Hartree): 0.185864 3-ONO2-2-hexoxyl_ts1.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26634886 Electronic state : 2-A Cartesian coordinates (Angs): C 1.795011 -1.210213 0.405142 C 0.170809 -0.455008 -0.611437 O 1.641523 -2.407341 0.111062 C 2.918267 -0.394523 -0.193518 H 1.405810 -0.841656 1.367657 C -1.032009 -0.945138 0.132281 O 0.298906 0.900795 -0.899406 H 0.402436 -0.948762 -1.547710 N 0.176213 1.807300 0.164392 O 0.044744 2.926465 -0.207247 O 0.241066 1.368254 1.273775 C -2.338101 -0.400770 -0.455917 H -1.001517 -2.032611 0.057942 H -0.973570 -0.693999 1.190524 C -3.549510 -0.998036 0.247217 H -2.357402 0.687510 -0.362857 H -2.376587 -0.621079 -1.524724 H -4.477475 -0.604426 -0.164409 H -3.564680 -2.082722 0.138624 H -3.529476 -0.769564 1.313148 H 2.777037 0.673921 -0.040850 H 3.023799 -0.611923 -1.254900 H 3.841417 -0.689047 0.308729 Rotational constants (GHz): 1.1502300 0.8828700 0.5694500 Vibrational harmonic frequencies (cm-1): i392.6344 34.2571 49.3163 51.8268 84.4711 98.3541 124.7659 180.2025 227.2506 236.4650 245.2162 271.5656 327.4866 339.8265 426.5588 505.6495 544.5762 611.4825 727.8459 756.2130 810.5114 862.7999 869.9725 887.9039 897.6855 910.0596 943.7243 977.5719 1059.7260 1065.5410 1116.5926 1128.5057 1166.6277 1176.7674 1270.3434 1303.9628 1331.6827 1369.5221 1375.0606 1389.0152 1402.0022 1415.3821 1425.0509 1470.3771 1478.6390 1487.8158 1495.4533 1503.7908 1511.2070 1578.8542 1779.2801 2989.9190 3056.6864 3064.2847 3066.1420 3089.7546 3092.1952 3130.9421 3136.3904 3138.6797 3141.8349 3163.6673 3189.9853 Zero-point correction (Hartree): 0.185819 3-ONO2-2-hexoxyl_ts1.RStpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26975431 Electronic state : 2-A Cartesian coordinates (Angs): C -0.413665 1.619571 -0.380255 C -0.187949 -0.407813 -0.108361 O -1.254480 1.869003 0.500497 C 1.002604 2.136628 -0.266093 H -0.760709 1.441058 -1.415775 C -1.279830 -1.066237 -0.892357 O 1.039429 -0.759428 -0.636269 H -0.221856 -0.415132 0.972267 N 2.150356 -0.683421 0.234640 O 3.175339 -0.839542 -0.341993 O 1.934920 -0.491911 1.390651 C -2.690179 -0.617992 -0.515305 H -1.092727 -0.908986 -1.956316 H -1.182295 -2.144737 -0.715585 C -3.009939 -0.820010 0.960365 H -2.824288 0.432000 -0.773142 H -3.385364 -1.192356 -1.128714 H -4.061761 -0.618921 1.156760 H -2.801162 -1.845548 1.271740 H -2.428632 -0.139638 1.581551 H 1.679186 1.646569 -0.964818 H 1.361626 2.041590 0.756840 H 0.977567 3.198190 -0.518351 Rotational constants (GHz): 1.5912200 0.7178400 0.5962200 Vibrational harmonic frequencies (cm-1): i389.2622 52.8181 66.0891 75.1539 106.6355 120.9606 183.2425 199.8204 232.0800 260.3735 283.6237 305.5340 337.8296 357.9759 404.1385 459.9587 511.0935 641.7607 725.1656 766.5651 798.3524 849.8355 882.7250 887.5133 905.3125 917.1645 947.1707 1014.3714 1052.8550 1095.1894 1126.4002 1135.3891 1142.9128 1168.8274 1260.3484 1297.6189 1332.0111 1360.3794 1375.9373 1382.9766 1393.0771 1417.4014 1428.1430 1474.1908 1483.2252 1490.1155 1491.8292 1499.5280 1518.1612 1574.7946 1791.1102 2924.6434 3019.1448 3058.0593 3066.0981 3077.6660 3092.1609 3118.2656 3133.7058 3134.9873 3144.2378 3166.7224 3218.1796 Zero-point correction (Hartree): 0.186216 3-ONO2-2-hexoxyl_ts1.RStpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26664667 Electronic state : 2-A Cartesian coordinates (Angs): C -0.549138 1.456979 -0.284015 C -0.063914 -0.489143 0.203190 O -1.310066 1.737632 0.655471 C 0.807681 2.113646 -0.403726 H -0.979834 1.102812 -1.240201 C -1.197979 -1.374160 -0.208874 O 1.067702 -0.802570 -0.526481 H 0.117357 -0.322648 1.256873 N 2.314399 -0.538184 0.084116 O 3.216215 -0.675183 -0.674449 O 2.313255 -0.234268 1.236252 C -2.539099 -1.058276 0.469140 H -1.296221 -1.351012 -1.296860 H -0.878998 -2.391622 0.042866 C -3.496205 -0.263578 -0.410935 H -3.010274 -2.002222 0.743038 H -2.360551 -0.513169 1.396659 H -4.449706 -0.118664 0.095310 H -3.094941 0.721761 -0.637678 H -3.690659 -0.792409 -1.345305 H 1.444051 1.617756 -1.135311 H 1.295405 2.164583 0.567750 H 0.638667 3.134424 -0.750974 Rotational constants (GHz): 1.7784700 0.6714200 0.5552700 Vibrational harmonic frequencies (cm-1): i386.3125 49.8422 66.2744 74.6243 102.1742 141.0508 155.8277 185.2941 230.3979 243.5447 270.4566 313.4429 325.8806 354.8272 410.8239 430.1263 508.7330 638.3680 727.6931 765.8253 797.4037 835.3036 881.2844 887.5678 901.8559 924.4926 957.6712 1024.3727 1061.5714 1105.7687 1115.7933 1129.0839 1142.0394 1176.9499 1258.8062 1297.7998 1332.2268 1363.0023 1374.0081 1383.3743 1393.1115 1414.7156 1427.4664 1474.4167 1482.0688 1487.7557 1490.9601 1499.4742 1514.1549 1583.4045 1789.9959 2924.3785 3030.2582 3064.8605 3066.8932 3073.9505 3085.8220 3112.4034 3132.5133 3134.2026 3160.7397 3167.3604 3205.9288 Zero-point correction (Hartree): 0.186041 3-ONO2-2-hexoxyl_ts1.RStpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26892797 Electronic state : 2-A Cartesian coordinates (Angs): C -0.149684 1.680195 -0.351154 C -0.135005 -0.305846 0.178613 O -0.738731 2.161492 0.631655 C 1.310154 1.982592 -0.603739 H -0.734745 1.432982 -1.257676 C -1.429520 -0.883540 -0.298405 O 0.919209 -0.903635 -0.485170 H 0.024914 -0.172562 1.240309 N 2.174876 -0.873546 0.162608 O 3.046831 -1.256048 -0.545150 O 2.204991 -0.496396 1.292324 C -2.663474 -0.193990 0.272686 H -1.451450 -0.870231 -1.390900 H -1.432490 -1.940731 -0.004959 C -3.934402 -0.938485 -0.113702 H -2.574335 -0.136705 1.359250 H -2.704628 0.836399 -0.077048 H -4.816480 -0.437966 0.281789 H -4.039226 -0.993472 -1.198223 H -3.926030 -1.958977 0.271413 H 1.752618 1.305054 -1.332696 H 1.868461 1.969972 0.330363 H 1.362432 2.992205 -1.014940 Rotational constants (GHz): 1.5905200 0.6519700 0.5212500 Vibrational harmonic frequencies (cm-1): i396.8240 45.9702 64.9026 77.9983 87.4089 104.9659 131.3988 210.2911 222.8517 251.5550 265.8509 285.5599 327.2840 355.4491 360.7295 473.1092 513.4223 646.4004 725.6082 741.7493 798.3877 851.5973 883.0446 891.9707 906.4680 930.2948 943.4656 1035.5398 1061.2780 1097.3004 1127.3539 1134.6447 1140.9305 1184.1923 1260.1538 1293.0988 1335.2806 1355.8521 1366.2069 1390.9213 1395.3984 1417.9896 1430.6912 1474.6207 1481.2346 1487.8848 1491.2985 1505.5572 1511.1656 1574.2697 1791.2009 2921.0908 3019.4843 3059.6158 3065.9930 3072.1578 3084.6985 3114.7798 3133.5944 3137.0768 3142.2835 3166.0494 3206.8074 Zero-point correction (Hartree): 0.185820 3-ONO2-2-hexoxyl_ts1.RStppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26715454 Electronic state : 2-A Cartesian coordinates (Angs): C 0.426434 1.763254 0.377487 C 0.182421 0.077832 -0.728611 O 0.930589 2.505751 -0.483892 C -0.969298 2.013313 0.903229 H 1.094476 1.225501 1.071116 C 1.548913 -0.391588 -1.139029 O -0.487974 -0.845748 0.049244 H -0.439361 0.543197 -1.480672 N -1.899631 -0.868980 -0.055578 O -2.390190 -1.565538 0.769804 O -2.402399 -0.226252 -0.923063 C 2.206559 -1.446437 -0.249747 H 1.453977 -0.795721 -2.152137 H 2.173167 0.500345 -1.220472 C 2.488816 -0.999041 1.179351 H 1.588522 -2.344885 -0.235121 H 3.144555 -1.725708 -0.730780 H 3.061379 -1.758525 1.709884 H 3.066234 -0.073313 1.194735 H 1.566270 -0.837504 1.736601 H -1.348208 1.169546 1.479998 H -1.648589 2.257802 0.088833 H -0.918280 2.872422 1.574236 Rotational constants (GHz): 1.2204400 0.8758200 0.6386300 Vibrational harmonic frequencies (cm-1): i396.8587 36.2887 62.4913 74.7870 91.7329 128.8194 176.0195 194.4096 225.8514 266.7194 290.8198 315.3804 331.8756 352.0880 370.6883 498.3453 539.7883 618.6940 739.9169 792.2424 799.6213 833.4679 868.8519 884.1437 896.5656 905.9485 948.1703 1009.0668 1056.4776 1067.0200 1112.5828 1139.8184 1151.0875 1173.1563 1261.3057 1306.4842 1353.4867 1362.1722 1384.6380 1387.0272 1393.6625 1418.6307 1423.8621 1473.7114 1475.0599 1490.9526 1498.8216 1507.6343 1517.0473 1574.1408 1791.9377 2978.9530 3038.9505 3060.3772 3063.2647 3075.8710 3097.1352 3110.8926 3129.7753 3132.5513 3138.3538 3160.8789 3213.0780 Zero-point correction (Hartree): 0.186294 3-ONO2-2-hexoxyl_ts1.RStppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26896564 Electronic state : 2-A Cartesian coordinates (Angs): C -0.601692 1.644280 -0.509529 C -0.141269 0.060002 0.724671 O -1.407553 2.250651 0.210158 C 0.771054 2.204739 -0.805671 H -0.981491 0.932495 -1.266187 C -1.447556 -0.515470 1.174241 O 0.616590 -0.818180 -0.027786 H 0.440027 0.623091 1.441817 N 2.023322 -0.707808 0.088778 O 2.585553 -1.400827 -0.692558 O 2.456914 0.027685 0.920284 C -2.494881 -0.820887 0.101353 H -1.215971 -1.431499 1.730745 H -1.860844 0.205616 1.878370 C -2.058070 -1.833732 -0.950222 H -3.375728 -1.200318 0.620931 H -2.798350 0.117265 -0.364264 H -2.891082 -2.086677 -1.604648 H -1.249836 -1.452024 -1.572733 H -1.703657 -2.754554 -0.484608 H 1.426982 1.463308 -1.260422 H 1.225741 2.613604 0.094285 H 0.643406 3.016120 -1.524584 Rotational constants (GHz): 1.2837700 0.8534000 0.6221700 Vibrational harmonic frequencies (cm-1): i381.3726 58.7178 62.6422 85.7411 93.2320 113.0642 167.2935 216.4289 226.7110 257.9021 264.8899 289.1523 347.6924 348.5851 365.5798 501.8798 551.5582 594.6103 718.6839 793.4404 800.3044 834.8562 870.6722 876.7377 898.8832 900.0823 931.6538 1010.0108 1053.8557 1068.9503 1120.4201 1130.5055 1145.7195 1167.1785 1263.9086 1307.3429 1351.8517 1369.8707 1372.9269 1390.0702 1397.0026 1419.7210 1425.7321 1453.9245 1473.0153 1485.6497 1500.1268 1506.1886 1514.6094 1595.1881 1789.8452 2937.1159 3025.9906 3063.4592 3065.3035 3076.8960 3111.0575 3123.9808 3132.7098 3133.8385 3141.4905 3164.4643 3211.7127 Zero-point correction (Hartree): 0.186064 3-ONO2-2-hexoxyl_ts1.RStppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43119374 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32354916 T1 diagnostic: 0.026697 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26377840 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29558569 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28460244 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31105848 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09012399 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06619754 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27038603 Electronic state : 2-A Cartesian coordinates (Angs): C -0.124767 1.767212 -0.428409 C -0.040818 -0.016688 0.587237 O -0.986862 2.361897 0.235111 C 1.324390 2.199608 -0.406783 H -0.428124 1.218742 -1.339042 C -1.456621 -0.441743 0.793256 O 0.651872 -0.884449 -0.237254 H 0.530939 0.327074 1.438321 N 2.035167 -1.035549 0.009046 O 2.563637 -1.691916 -0.825634 O 2.486162 -0.515709 0.982674 C -2.294124 -0.587204 -0.475200 H -1.432351 -1.399502 1.327643 H -1.912931 0.295051 1.454135 C -3.662676 -1.177895 -0.164554 H -2.414716 0.398750 -0.925098 H -1.769265 -1.218101 -1.194692 H -4.270899 -1.256657 -1.064033 H -3.570222 -2.175253 0.267143 H -4.199644 -0.552619 0.549652 H 1.981099 1.458353 -0.860071 H 1.648251 2.420720 0.608211 H 1.400910 3.113958 -0.997959 Rotational constants (GHz): 1.3533200 0.7322300 0.5363900 Vibrational harmonic frequencies (cm-1): i386.9096 55.6027 61.1309 70.2186 85.1036 95.8192 136.3609 202.0095 226.5482 246.9428 258.7272 279.6347 309.7957 336.4506 356.5863 500.3781 571.1193 603.0794 733.2972 759.3162 795.1041 863.2311 866.9914 880.8128 900.4043 912.1026 937.1599 1023.2353 1055.4845 1070.0656 1118.9685 1144.1428 1144.5050 1171.8835 1270.7733 1318.1469 1339.6354 1352.7796 1378.2495 1396.8357 1402.5073 1414.8583 1421.1704 1453.8121 1470.7309 1483.9680 1495.5299 1504.7393 1508.6132 1593.2911 1788.6821 2943.9294 3021.3039 3060.4224 3065.8110 3070.2684 3106.1456 3121.4974 3133.8544 3134.4094 3141.2054 3164.1816 3212.4794 Zero-point correction (Hartree): 0.185766 3-ONO2-2-hexoxyl_ts1.RStptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26995146 Electronic state : 2-A Cartesian coordinates (Angs): C -1.652771 -1.444989 -0.324613 C 0.113919 -0.492329 0.069782 O -1.538967 -2.433681 0.416021 C -2.670762 -0.363960 -0.037217 H -1.350672 -1.531421 -1.385650 C 1.172803 -1.407273 -0.450482 O 0.074383 0.696197 -0.634338 H -0.011746 -0.380216 1.138891 N -0.363023 1.842049 0.066269 O -0.516081 2.770894 -0.655823 O -0.508312 1.748598 1.245882 C 2.532555 -1.170963 0.221889 H 0.837157 -2.427425 -0.265810 H 1.256753 -1.267097 -1.530216 C 3.053374 0.253610 0.076642 H 2.452185 -1.430562 1.279098 H 3.243819 -1.872007 -0.217199 H 4.064952 0.337895 0.470348 H 3.069259 0.561602 -0.969538 H 2.431519 0.964061 0.623415 H -2.511747 0.523437 -0.648968 H -2.669345 -0.107857 1.020611 H -3.653845 -0.765388 -0.288809 Rotational constants (GHz): 1.0861500 0.9948900 0.5865900 Vibrational harmonic frequencies (cm-1): i378.7655 47.7056 55.7028 65.8356 70.8867 109.1650 148.2331 213.6253 223.6263 265.0029 275.4122 298.8607 334.6347 353.5803 409.3982 491.9608 510.6127 607.8714 723.0372 785.3671 794.9299 863.7459 874.9923 881.1404 896.9032 916.5372 936.1856 1005.3932 1061.4952 1071.2458 1104.5105 1133.6489 1143.8678 1182.3788 1271.2569 1291.4696 1338.7192 1362.2240 1369.2834 1382.7978 1394.6239 1420.0825 1429.6671 1477.2673 1478.7961 1489.9069 1493.0899 1504.0825 1512.2388 1586.2979 1788.0195 2929.1457 3060.2894 3065.4680 3065.8113 3071.9486 3100.6241 3127.7676 3132.3064 3132.9471 3140.5598 3163.0937 3206.4533 Zero-point correction (Hartree): 0.185998 3-ONO2-2-hexoxyl_ts1.RStptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43180601 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32429715 T1 diagnostic: 0.026831 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26405752 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29615549 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28507713 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31179269 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09235110 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06821651 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27055441 Electronic state : 2-A Cartesian coordinates (Angs): C 0.773763 1.950310 -0.369916 C -0.178653 0.214862 0.173737 O 0.204419 2.753675 0.383842 C 2.229452 1.588551 -0.176090 H 0.396023 1.819943 -1.401383 C -1.599091 0.423098 -0.227394 O 0.401799 -0.808414 -0.550760 H 0.082524 0.218890 1.223711 N 1.461900 -1.509084 0.067736 O 1.992753 -2.259673 -0.682229 O 1.681695 -1.280356 1.216410 C -2.519153 -0.678209 0.309849 H -1.901062 1.397788 0.156380 H -1.665928 0.460754 -1.317308 C -3.965747 -0.442504 -0.104092 H -2.177906 -1.646588 -0.060188 H -2.442968 -0.708755 1.398595 H -4.618212 -1.223540 0.282965 H -4.325551 0.515478 0.272130 H -4.061197 -0.431678 -1.190263 H 2.519764 0.721989 -0.769416 H 2.448258 1.424599 0.877059 H 2.824206 2.436192 -0.521099 Rotational constants (GHz): 1.1790700 0.7735600 0.5179200 Vibrational harmonic frequencies (cm-1): i372.2363 44.5735 58.4744 69.3072 79.8447 83.0920 119.8101 213.1824 237.9613 243.2927 251.2245 266.8304 307.0235 350.8714 395.7851 504.9019 514.3657 602.7148 724.7628 755.9319 796.4201 865.2540 872.6352 891.5371 900.2729 913.8069 938.0047 1024.1576 1060.0943 1065.1526 1115.9522 1132.8337 1147.9906 1189.3553 1273.4656 1301.3860 1329.7051 1356.2051 1364.8932 1383.7801 1394.4919 1414.8635 1425.8896 1477.5335 1479.6357 1484.1759 1497.6137 1504.0598 1511.8133 1588.5950 1790.3968 2930.1197 3058.3454 3062.7593 3064.8427 3069.7263 3095.2208 3126.6173 3131.1764 3134.8139 3140.4830 3164.7530 3209.5797 Zero-point correction (Hartree): 0.185681 3-ONO2-2-hexoxyl_ts1.RSttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27032610 Electronic state : 2-A Cartesian coordinates (Angs): C 1.197765 1.818072 -0.262012 C -0.236421 0.367118 -0.031140 O 0.681253 2.738999 0.387525 C 2.436233 1.104757 0.234186 H 1.048276 1.781188 -1.357197 C -1.464996 0.943783 -0.650592 O 0.207247 -0.741775 -0.725826 H -0.171080 0.271441 1.043539 N 0.898645 -1.726315 0.015591 O 1.376505 -2.554871 -0.686009 O 0.912015 -1.618266 1.202723 C -2.675096 0.006273 -0.540027 H -1.655867 1.887927 -0.140655 H -1.266554 1.170907 -1.699838 C -3.022665 -0.360553 0.897750 H -3.523378 0.504986 -1.010068 H -2.483337 -0.897355 -1.120711 H -3.942965 -0.940596 0.939736 H -2.237263 -0.959245 1.361424 H -3.160610 0.534861 1.505564 H 2.637054 0.192901 -0.327419 H 2.357582 0.890860 1.298187 H 3.282545 1.776930 0.082010 Rotational constants (GHz): 1.0647400 0.9545600 0.5934000 Vibrational harmonic frequencies (cm-1): i375.1676 33.8848 49.7375 62.8324 75.7054 102.4013 136.4966 209.3558 216.6505 228.3459 265.0020 288.3914 345.0172 363.7785 411.2576 498.5943 520.6831 595.4240 728.8441 761.5039 796.1167 860.2001 873.2983 882.8777 896.6524 913.7650 938.7566 1008.1784 1055.6867 1063.9545 1110.4554 1133.2711 1149.9427 1171.1517 1272.0219 1290.0534 1339.2355 1363.7143 1366.7924 1382.2278 1396.0974 1419.1374 1431.8904 1473.4831 1479.3533 1487.2852 1495.7641 1505.4934 1510.3366 1589.4229 1789.0116 2933.5580 3059.1227 3064.6796 3070.1776 3075.1605 3102.6950 3125.6130 3131.4399 3133.6610 3140.2198 3164.2668 3222.1299 Zero-point correction (Hartree): 0.185812 3-ONO2-2-hexoxyl_ts1.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26748268 Electronic state : 2-A Cartesian coordinates (Angs): C -0.618309 1.519999 -0.310426 C -0.023209 -0.199072 0.666706 O -1.434443 1.966240 0.507262 C 0.708795 2.203474 -0.552154 H -0.978915 0.900209 -1.153327 C -1.254438 -0.997737 0.942921 O 0.832601 -0.851037 -0.201508 H 0.476575 0.288254 1.492422 N 2.215331 -0.607182 -0.041736 O 2.852160 -1.080203 -0.923772 O 2.563358 0.009223 0.917196 C -2.053213 -1.452655 -0.291708 H -0.926106 -1.868097 1.521156 H -1.878793 -0.390524 1.598549 C -3.289606 -0.596352 -0.547945 H -1.402913 -1.457022 -1.168165 H -2.362080 -2.487387 -0.146431 H -3.799433 -0.912766 -1.457113 H -3.992077 -0.691432 0.280831 H -3.040138 0.459984 -0.633882 H 1.387185 1.587141 -1.140947 H 1.173597 2.493089 0.388021 H 0.506256 3.109097 -1.126752 Rotational constants (GHz): 1.5333700 0.7356900 0.5797300 Vibrational harmonic frequencies (cm-1): i377.3139 61.8313 65.7864 83.7525 105.6509 137.2320 143.6030 183.8181 221.9540 241.9904 265.7837 288.2118 319.1489 348.6302 395.4665 497.1822 534.0301 608.4029 728.6846 792.7335 797.0680 839.6761 869.8895 884.1915 902.9276 912.5303 942.2566 1014.3469 1057.6357 1073.7751 1114.2909 1134.6307 1138.1688 1172.4100 1264.5653 1296.1600 1344.7280 1365.4736 1377.0161 1391.0211 1398.0520 1420.4931 1425.8272 1460.9818 1473.3360 1486.4955 1498.6452 1504.3023 1517.2333 1598.7085 1789.2101 2937.5467 3035.0182 3065.2226 3067.5751 3074.8469 3107.3328 3117.7420 3132.0155 3133.1771 3155.9952 3164.6770 3215.0006 Zero-point correction (Hartree): 0.186117 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 3-ONO2-2-hexoxyl_ts2.RStptt 1.933e+44 0.00 0.00 1.933e+44 32 3-ONO2-2-hexoxyl_ts2.RSttpt 1.463e+44 0.15 0.15 1.133e+44 18.8 3-ONO2-2-hexoxyl_ts2.RSttmt 1.565e+44 0.35 0.35 8.608e+43 14.3 3-ONO2-2-hexoxyl_ts2.RStptp 7.536e+43 0.22 0.22 5.219e+43 8.65 3-ONO2-2-hexoxyl_ts2.RSttmm 9.148e+43 0.60 0.60 3.316e+43 5.5 3-ONO2-2-hexoxyl_ts2.RStppt 9.243e+43 0.90 0.90 2.039e+43 3.38 3-ONO2-2-hexoxyl_ts2.RSpptt 9.324e+43 1.03 1.03 1.644e+43 2.72 3-ONO2-2-hexoxyl_ts2.RStpmt 8.962e+43 1.08 1.08 1.437e+43 2.38 3-ONO2-2-hexoxyl_ts2.RSttpp 9.030e+43 1.27 1.27 1.052e+43 1.74 3-ONO2-2-hexoxyl_ts2.RStpmm 5.538e+43 1.10 1.10 8.715e+42 1.44 3-ONO2-2-hexoxyl_ts2.RSpptp 9.108e+43 1.43 1.43 8.114e+42 1.35 3-ONO2-2-hexoxyl_ts2.RSmptt 4.802e+43 1.11 1.11 7.349e+42 1.22 3-ONO2-2-hexoxyl_ts2.RStptm 6.220e+43 1.31 1.31 6.760e+42 1.12 3-ONO2-2-hexoxyl_ts2.RSmptp 8.494e+43 1.62 1.62 5.482e+42 0.909 3-ONO2-2-hexoxyl_ts2.RSttpm 5.219e+43 1.34 1.34 5.469e+42 0.907 3-ONO2-2-hexoxyl_ts2.RStmtt 1.162e+44 1.96 1.96 4.240e+42 0.703 3-ONO2-2-hexoxyl_ts2.RSpttt 1.368e+44 2.32 2.32 2.729e+42 0.452 3-ONO2-2-hexoxyl_ts2.RStmtp 7.367e+43 2.11 2.11 2.073e+42 0.344 3-ONO2-2-hexoxyl_ts2.RSppmm 8.834e+43 2.28 2.28 1.893e+42 0.314 3-ONO2-2-hexoxyl_ts2.RStppp 5.232e+43 2.04 2.04 1.665e+42 0.276 3-ONO2-2-hexoxyl_ts2.RSmttm 2.999e+43 1.73 1.73 1.625e+42 0.269 3-ONO2-2-hexoxyl_ts2.RSpttp 8.771e+43 2.47 2.47 1.347e+42 0.223 3-ONO2-2-hexoxyl_ts2.RStmmt 1.246e+44 2.75 2.75 1.206e+42 0.2 3-ONO2-2-hexoxyl_ts2.RSptpt 1.091e+44 2.73 2.73 1.078e+42 0.179 3-ONO2-2-hexoxyl_ts2.RSmpmt 2.948e+43 2.07 2.07 8.955e+41 0.148 3-ONO2-2-hexoxyl_ts2.RSmttt 9.921e+43 2.85 2.85 8.093e+41 0.134 3-ONO2-2-hexoxyl_ts2.RSptmm 4.322e+43 2.69 2.69 4.564e+41 0.0757 3-ONO2-2-hexoxyl_ts2.RStmtm 4.968e+43 2.96 2.96 3.373e+41 0.0559 3-ONO2-2-hexoxyl_ts2.RStmmm 5.159e+43 2.98 2.98 3.365e+41 0.0558 3-ONO2-2-hexoxyl_ts2.RSmpmm 1.901e+43 2.47 2.47 2.940e+41 0.0487 3-ONO2-2-hexoxyl_ts2.RSptmt 7.386e+43 3.61 3.61 1.660e+41 0.0275 3-ONO2-2-hexoxyl_ts2.RSmtmm 4.938e+43 3.52 3.52 1.292e+41 0.0214 3-ONO2-2-hexoxyl_ts2.RSpttm 9.863e+43 3.97 3.97 1.212e+41 0.0201 3-ONO2-2-hexoxyl_ts2.RStppm 3.118e+43 3.33 3.33 1.121e+41 0.0186 3-ONO2-2-hexoxyl_ts2.RSmtpt 2.870e+43 4.26 4.26 2.161e+40 0.00358 3-ONO2-2-hexoxyl_ts2.RStmpt 1.167e+44 5.25 5.25 1.641e+40 0.00272 3-ONO2-2-hexoxyl_ts2.RSmppt 3.506e+43 4.63 4.63 1.419e+40 0.00235 3-ONO2-2-hexoxyl_ts2.RSmpmp 2.198e+43 4.43 4.43 1.244e+40 0.00206 3-ONO2-2-hexoxyl_ts2.RSpmpt 6.945e+43 5.16 5.16 1.141e+40 0.00189 3-ONO2-2-hexoxyl_ts2.RSmtmp 5.378e+43 5.08 5.08 1.007e+40 0.00167 3-ONO2-2-hexoxyl_ts2.RSmmtp 1.825e+43 4.75 4.75 6.009e+39 0.000996 3-ONO2-2-hexoxyl_ts2.RSpppp 1.934e+43 4.86 4.86 5.278e+39 0.000875 3-ONO2-2-hexoxyl_ts2.RSmtpp 2.795e+43 5.14 5.14 4.750e+39 0.000787 3-ONO2-2-hexoxyl_ts2.RStmpm 7.372e+43 6.07 6.07 2.587e+39 0.000429 3-ONO2-2-hexoxyl_ts2.RSmmtm 2.088e+43 5.38 5.38 2.362e+39 0.000392 3-ONO2-2-hexoxyl_ts2.RSmppp 3.403e+43 5.70 5.70 2.252e+39 0.000373 3-ONO2-2-hexoxyl_ts2.RSmmmm 4.157e+43 5.95 5.95 1.799e+39 0.000298 3-ONO2-2-hexoxyl_ts2.RSmmmp 1.931e+43 6.94 6.94 1.582e+38 2.62e-05 3-ONO2-2-hexoxyl_ts2.RSmmpt 1.090e+43 8.43 8.43 7.151e+36 1.19e-06 3-ONO2-2-hexoxyl_ts2.RSmmpp 8.113e+42 9.83 9.83 4.998e+35 8.28e-08 3-ONO2-2-hexoxyl_ts2.RSmmmt 3.268e+43 12.00 12.00 5.146e+34 8.53e-09 Total 6.032e+44 100 3-ONO2-2-hexoxyl_ts2.RSmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25128747 Electronic state : 2-A Cartesian coordinates (Angs): C 0.064315 1.162343 -0.870070 C 0.305133 -0.307042 -0.495398 O -1.022402 1.521850 -1.320103 C 0.157533 2.380601 0.839543 H 0.994662 1.680881 -1.162238 C 1.130753 -0.616316 0.746185 O -0.903074 -1.074794 -0.609284 H 0.841903 -0.705098 -1.361361 N -1.937381 -0.748476 0.243190 O -2.958010 -1.287963 -0.034962 O -1.698870 -0.012614 1.160463 C 2.600359 -0.210818 0.596427 H 0.690994 -0.139201 1.617885 H 1.078245 -1.695602 0.906640 C 3.357569 -0.991111 -0.473900 H 2.681245 0.858915 0.390783 H 3.084370 -0.367732 1.560955 H 4.420241 -0.756018 -0.442672 H 3.247318 -2.065434 -0.320903 H 3.008144 -0.759927 -1.480216 H 1.128487 2.158406 1.260009 H -0.706964 2.027489 1.377228 H 0.057890 3.324866 0.325929 Rotational constants (GHz): 1.5312500 0.7584800 0.6434200 Vibrational harmonic frequencies (cm-1): i514.1511 27.7141 61.6319 98.5641 117.5639 138.8005 147.8689 175.7088 217.7239 227.8396 257.9827 318.6834 342.4920 359.2311 438.6876 471.4017 570.2483 595.4804 658.9782 665.0210 741.3463 807.7381 811.4495 859.8074 889.5112 918.1281 940.9617 959.9984 1025.0792 1036.1287 1088.7056 1092.7364 1152.3427 1161.4593 1238.9054 1298.7000 1338.4012 1355.8360 1369.1580 1380.0126 1393.6272 1419.4037 1424.8811 1425.9066 1442.0816 1494.2693 1501.5133 1508.8657 1514.9262 1607.6397 1765.0575 2949.6220 3061.8510 3066.0151 3071.3279 3074.3133 3101.2605 3121.8617 3132.3329 3139.3331 3151.7868 3275.1318 3307.4561 Zero-point correction (Hartree): 0.185234 3-ONO2-2-hexoxyl_ts2.RSmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24969763 Electronic state : 2-A Cartesian coordinates (Angs): C 0.172566 1.193348 -0.749384 C 0.229189 -0.341127 -0.602224 O -0.885433 1.742895 -1.049486 C 0.554170 2.145467 1.084425 H 1.139166 1.633543 -1.046872 C 1.016333 -0.980744 0.545983 O -1.087318 -0.889988 -0.774211 H 0.682388 -0.673133 -1.542739 N -2.003606 -0.578424 0.208117 O -3.113930 -0.896647 -0.067301 O -1.590312 -0.072993 1.215828 C 2.446712 -1.351177 0.156238 H 1.013549 -0.340329 1.424722 H 0.481230 -1.889066 0.824313 C 3.317316 -0.162162 -0.231593 H 2.904536 -1.872530 0.997587 H 2.416450 -2.065888 -0.669702 H 4.334670 -0.479409 -0.455398 H 2.936443 0.345569 -1.119363 H 3.369178 0.567920 0.577385 H 1.576628 1.871459 1.303432 H -0.220724 1.709252 1.694391 H 0.389953 3.153822 0.736120 Rotational constants (GHz): 1.6095600 0.7698600 0.6486700 Vibrational harmonic frequencies (cm-1): i513.6429 50.8579 65.8606 99.5528 111.6300 140.6494 157.2175 183.4149 217.3899 234.3682 289.4198 312.3887 351.7419 361.1145 441.3175 463.8960 566.3672 586.6020 651.4979 684.7302 768.6988 797.9534 810.5439 859.3606 887.2203 908.4315 937.3511 955.3905 1023.3994 1036.1594 1069.0317 1109.7780 1136.9814 1158.3942 1244.3040 1302.7894 1327.8527 1353.8292 1362.0936 1385.9184 1389.0752 1413.8081 1420.8915 1425.9153 1443.0608 1490.5120 1494.3551 1507.9216 1509.4584 1604.3350 1763.7666 2961.4705 3050.6084 3057.2892 3061.3199 3090.3489 3099.5726 3119.8279 3126.8067 3136.8178 3149.4868 3276.7254 3300.9879 Zero-point correction (Hartree): 0.185215 3-ONO2-2-hexoxyl_ts2.RSmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24159041 Electronic state : 2-A Cartesian coordinates (Angs): C -0.402253 1.667770 -0.464806 C -0.095985 0.294829 -1.084148 O -1.526960 2.147759 -0.579415 C -0.384014 1.714329 1.684384 H 0.491373 2.312783 -0.400031 C 1.302203 -0.322347 -0.927554 O -1.204096 -0.620666 -0.967535 H -0.213242 0.523840 -2.146888 N -1.371172 -1.274449 0.228274 O -2.328545 -1.979527 0.248937 O -0.556888 -1.087145 1.091461 C 2.155821 -0.016708 0.301135 H 1.190958 -1.404179 -1.028664 H 1.874129 -0.007762 -1.803775 C 3.546255 -0.621137 0.140674 H 2.249107 1.062978 0.435979 H 1.687059 -0.417620 1.195899 H 4.167074 -0.419643 1.012123 H 3.484998 -1.703033 0.016371 H 4.053757 -0.214066 -0.734885 H 0.505611 1.172357 1.961310 H -1.329848 1.240525 1.892674 H -0.363005 2.791174 1.756275 Rotational constants (GHz): 1.2368700 0.8486300 0.6718500 Vibrational harmonic frequencies (cm-1): i475.3649 38.7253 58.1957 94.4213 118.5914 143.1066 182.0568 195.1587 205.2830 226.1199 254.6684 268.7901 325.8334 348.2596 362.4030 548.2091 573.5022 612.1227 642.6649 667.6170 734.0422 781.6908 817.2623 841.6935 875.0005 924.4168 935.2010 954.2239 1024.6674 1051.7886 1066.5311 1109.3026 1158.0398 1177.0895 1283.5623 1304.1898 1332.8128 1353.6444 1371.9447 1381.9582 1413.0934 1418.5148 1419.6960 1425.9875 1436.5982 1481.0085 1501.3819 1505.8968 1519.4851 1606.4476 1755.9840 2956.8957 3052.9836 3059.6294 3068.5439 3073.4587 3097.6120 3119.9624 3132.4541 3139.3480 3152.9287 3292.1161 3311.1919 Zero-point correction (Hartree): 0.185183 3-ONO2-2-hexoxyl_ts2.RSmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24537767 Electronic state : 2-A Cartesian coordinates (Angs): C 1.657288 -0.740583 -0.515725 C 0.291365 -0.387899 -1.120991 O 2.451593 0.134138 -0.182409 C 1.460161 -1.799176 1.286415 H 2.013594 -1.715783 -0.896399 C -0.869527 -1.363667 -0.929441 O -0.023845 1.009152 -1.014342 H 0.529363 -0.424698 -2.189826 N 0.016065 1.591389 0.238223 O -0.039223 2.777676 0.195763 O 0.056932 0.872475 1.194455 C -1.741454 -1.302752 0.327683 H -1.526290 -1.259094 -1.795867 H -0.416231 -2.355431 -1.022568 C -2.801053 -0.206363 0.273444 H -2.250285 -2.265263 0.410679 H -1.134528 -1.191729 1.221717 H -3.414462 -0.218472 1.173095 H -2.368606 0.788283 0.184737 H -3.459566 -0.353781 -0.583628 H 0.755506 -2.578967 1.031504 H 1.119284 -1.017788 1.945277 H 2.495427 -2.091886 1.377661 Rotational constants (GHz): 1.2072500 1.1033500 0.7744000 Vibrational harmonic frequencies (cm-1): i510.2839 52.9301 94.5589 129.3696 140.5847 156.4002 178.3626 197.0992 211.5099 216.9782 266.2680 300.2529 312.6886 358.1994 408.5278 533.3068 574.8939 603.8439 645.4298 657.6614 762.9672 792.3772 803.3603 827.9904 891.3568 909.9330 939.3167 969.4327 1018.5183 1040.6086 1069.8391 1120.3330 1141.2640 1163.5913 1278.8059 1303.5033 1332.4158 1360.2337 1376.4875 1380.0231 1413.0857 1419.3424 1426.0972 1432.3692 1446.0259 1482.3486 1493.8142 1503.1667 1507.3757 1616.3901 1767.2953 2932.7026 3041.3878 3052.1157 3069.5076 3071.6113 3085.5102 3118.8226 3130.9048 3155.7010 3164.2373 3272.1186 3306.4204 Zero-point correction (Hartree): 0.185510 3-ONO2-2-hexoxyl_ts2.RSmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24745209 Electronic state : 2-A Cartesian coordinates (Angs): C 0.766888 1.566809 0.556319 C 0.103075 0.310730 1.135697 O 1.937722 1.556620 0.187497 C -0.194017 2.214979 -1.194056 H 0.314547 2.480934 0.983803 C -1.401091 0.113774 0.964999 O 0.893038 -0.876019 0.968013 H 0.263660 0.472200 2.207308 N 1.306921 -1.207225 -0.310620 O 2.126093 -2.067830 -0.318989 O 0.795788 -0.642482 -1.233461 C -1.933608 -0.556828 -0.297376 H -1.747224 -0.470595 1.820380 H -1.855898 1.103624 1.080890 C -3.452512 -0.667250 -0.238925 H -1.634056 -0.011521 -1.189032 H -1.497329 -1.552540 -0.386950 H -3.845292 -1.164452 -1.124217 H -3.771149 -1.236826 0.635077 H -3.913843 0.319877 -0.176929 H -1.233697 2.249441 -0.897498 H 0.101825 1.442225 -1.884110 H 0.316470 3.162610 -1.278800 Rotational constants (GHz): 1.3060300 0.8925700 0.6925600 Vibrational harmonic frequencies (cm-1): i510.9975 52.7965 83.2671 119.7852 136.4949 155.6726 188.9945 203.7889 209.9652 226.2809 265.5620 279.7726 320.1934 333.6239 377.1138 545.5247 589.5177 636.3490 649.8844 657.0019 743.3534 772.2863 804.2928 850.1990 892.7678 910.4094 936.5929 971.8451 1029.2240 1040.7486 1061.5862 1115.5283 1157.0638 1176.7179 1279.8872 1308.4565 1328.9702 1351.6302 1360.9045 1377.5309 1414.4488 1416.1491 1423.2546 1429.4659 1444.5522 1483.9779 1495.6334 1505.0677 1512.9513 1617.1937 1768.7735 2929.6239 3038.4274 3048.5565 3057.2983 3081.2808 3088.4960 3116.1705 3117.6833 3139.2492 3154.8730 3271.2898 3304.0242 Zero-point correction (Hartree): 0.185352 3-ONO2-2-hexoxyl_ts2.RSmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25222816 Electronic state : 2-A Cartesian coordinates (Angs): C 1.725134 -0.646373 -0.691877 C 0.195610 -0.587927 -0.828367 O 2.400458 0.378236 -0.749555 C 2.237549 -1.323767 1.228596 H 2.136349 -1.616244 -1.025676 C -0.624421 -1.509917 0.061987 O -0.259187 0.770854 -0.915343 H 0.016665 -0.895765 -1.864195 N -0.133000 1.550521 0.213230 O -0.452635 2.681069 0.034145 O 0.237635 1.023606 1.225100 C -2.124884 -1.507486 -0.236080 H -0.222609 -2.511394 -0.117452 H -0.454599 -1.280727 1.111969 C -2.874616 -0.300785 0.324147 H -2.285003 -1.579178 -1.314926 H -2.549582 -2.413975 0.197457 H -3.950455 -0.441377 0.229368 H -2.648546 -0.165051 1.382858 H -2.619615 0.619458 -0.198179 H 1.768705 -2.296651 1.280100 H 1.815505 -0.536446 1.831920 H 3.307788 -1.308880 1.088939 Rotational constants (GHz): 1.3077000 0.9860200 0.7165000 Vibrational harmonic frequencies (cm-1): i509.9658 51.3446 55.0488 98.5446 104.6062 146.8764 169.1974 176.4464 223.4942 235.4153 277.2167 319.5713 340.7328 356.3363 447.4430 477.9859 563.2720 592.1455 634.7305 690.9575 764.9304 796.6312 816.9373 865.8058 889.4835 918.1421 936.9829 962.9441 1017.8873 1041.4996 1071.7734 1110.4829 1148.7252 1167.3646 1256.1987 1293.3202 1318.5555 1355.7605 1371.1998 1380.3350 1397.7632 1414.5752 1424.0566 1425.3556 1444.1173 1489.2324 1492.8379 1505.9422 1522.1676 1613.0552 1762.0266 2938.5818 3050.6401 3054.1841 3060.2625 3067.5121 3095.1985 3118.9161 3133.3823 3140.7061 3149.4413 3275.0000 3302.0031 Zero-point correction (Hartree): 0.185268 3-ONO2-2-hexoxyl_ts2.RSmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25340651 Electronic state : 2-A Cartesian coordinates (Angs): C 1.114795 -1.178313 -0.853354 C -0.232232 -0.485703 -0.602885 O 2.106954 -0.525229 -1.168612 C 1.796019 -2.060679 0.925214 H 0.991139 -2.221540 -1.195298 C -1.082881 -0.974815 0.560982 O -0.105105 0.941333 -0.699112 H -0.790219 -0.674607 -1.525021 N 0.673763 1.565334 0.253488 O 0.876411 2.710390 0.012481 O 1.020484 0.921702 1.205023 C -2.394746 -0.205748 0.708212 H -1.296666 -2.029542 0.360058 H -0.521740 -0.926134 1.489791 C -3.255730 -0.201286 -0.549317 H -2.951535 -0.650310 1.533845 H -2.174570 0.821362 1.005004 H -4.232126 0.236402 -0.348671 H -2.796627 0.382717 -1.347033 H -3.415481 -1.216219 -0.919147 H 1.004648 -2.755437 1.170791 H 1.901919 -1.186992 1.548178 H 2.703602 -2.483330 0.521740 Rotational constants (GHz): 1.2605900 0.9288900 0.6908900 Vibrational harmonic frequencies (cm-1): i509.8674 47.5910 64.5429 96.8323 113.2842 153.8577 169.3449 189.4532 216.5833 236.2151 287.1250 301.3246 341.0974 376.2609 452.9341 485.2388 571.7315 592.5162 637.0546 689.2122 747.0664 804.2445 825.8033 868.4633 895.6642 912.8389 936.6945 960.3159 1023.7926 1041.9055 1058.5674 1102.9117 1160.7213 1171.2561 1256.8972 1279.2613 1324.3274 1356.3889 1371.5779 1380.4070 1394.3492 1418.2062 1422.2822 1426.7757 1443.7413 1491.1481 1495.1777 1505.0530 1518.1629 1611.9657 1763.6476 2941.6437 3050.7834 3057.3234 3064.9136 3070.6745 3102.1976 3118.6172 3127.9320 3140.1747 3155.2882 3274.6659 3301.9323 Zero-point correction (Hartree): 0.185438 3-ONO2-2-hexoxyl_ts2.RSmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25685822 Electronic state : 2-A Cartesian coordinates (Angs): C -0.246380 0.953259 0.868748 C -0.229777 -0.265518 -0.056794 O 0.801445 1.351531 1.371071 C -0.554136 2.551767 -0.511846 H -1.216808 1.165674 1.347419 C -1.361752 -0.406124 -1.062403 O 0.979962 -0.245102 -0.815724 H -0.217839 -1.135560 0.602782 N 2.123514 -0.674712 -0.136102 O 3.125546 -0.363732 -0.693404 O 1.973493 -1.320537 0.856965 C -2.753842 -0.330523 -0.434043 H -1.252122 0.352073 -1.837563 H -1.239586 -1.374464 -1.551124 C -2.977031 -1.348649 0.679659 H -2.945036 0.675516 -0.055047 H -3.483858 -0.495670 -1.226998 H -4.015808 -1.347359 1.005202 H -2.733105 -2.355995 0.338750 H -2.361254 -1.137060 1.554645 H -1.580615 2.414188 -0.821383 H 0.223092 2.288638 -1.214391 H -0.347715 3.370450 0.159229 Rotational constants (GHz): 1.5440700 0.7258300 0.6274000 Vibrational harmonic frequencies (cm-1): i475.0159 56.4190 82.4417 87.9173 99.1383 124.9100 182.8382 191.5055 223.7800 236.0722 274.9372 314.2313 331.6173 339.9996 438.8335 506.7291 556.7243 588.5123 633.7057 662.7041 736.6518 787.7117 807.5174 859.3026 889.0803 896.5271 935.6135 942.2102 1009.4418 1035.4962 1086.3279 1105.6139 1144.4847 1181.5618 1248.1919 1297.2962 1337.1313 1350.7148 1377.3382 1384.5016 1388.4644 1420.5428 1422.9776 1424.8586 1442.0588 1499.8132 1502.0469 1513.4870 1515.2516 1615.1485 1776.6030 2978.0605 3060.6206 3068.5276 3074.8387 3091.5616 3101.0375 3114.4233 3124.1481 3129.0094 3141.5836 3278.0551 3289.7077 Zero-point correction (Hartree): 0.185257 3-ONO2-2-hexoxyl_ts2.RSmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25357068 Electronic state : 2-A Cartesian coordinates (Angs): C -0.266736 0.951625 0.769569 C -0.091300 -0.444473 0.167493 O 0.725674 1.612887 1.064271 C -0.882894 2.084415 -0.935017 H -1.231329 1.130451 1.270745 C -1.239871 -1.058646 -0.618166 O 1.033410 -0.413368 -0.714907 H 0.140105 -1.098527 1.011844 N 2.286153 -0.468376 -0.097448 O 3.164617 -0.135016 -0.824583 O 2.338852 -0.874402 1.024043 C -2.521688 -1.266564 0.202069 H -1.446490 -0.466381 -1.510529 H -0.874875 -2.024365 -0.967432 C -3.536521 -0.129259 0.131793 H -3.007198 -2.171872 -0.162128 H -2.260963 -1.468500 1.244273 H -4.453369 -0.403052 0.652101 H -3.170912 0.791503 0.584115 H -3.797158 0.088711 -0.905171 H -1.895441 1.747231 -1.103087 H -0.117525 1.740925 -1.615591 H -0.754269 3.069110 -0.514032 Rotational constants (GHz): 1.8123000 0.6683200 0.5914100 Vibrational harmonic frequencies (cm-1): i473.7530 56.3974 67.6010 96.1355 115.3414 134.9800 153.8792 170.4076 227.8366 229.7850 262.6089 318.3209 324.8135 346.0115 423.4995 487.7858 557.9982 593.1599 629.6632 657.6086 744.1290 778.0271 805.7758 843.1169 885.3775 905.2257 941.4067 945.0351 1013.3319 1050.6632 1086.9564 1111.8561 1124.3672 1191.5670 1233.0556 1304.5121 1337.4803 1353.1488 1377.0111 1382.7729 1389.9383 1416.0207 1424.3909 1426.0487 1441.3593 1494.0127 1504.3092 1511.3374 1512.1867 1613.2153 1776.2681 2992.6386 3057.0446 3064.8408 3077.2088 3081.4568 3101.8216 3118.5347 3123.3183 3131.0948 3143.5786 3284.6820 3291.6837 Zero-point correction (Hartree): 0.185091 3-ONO2-2-hexoxyl_ts2.RSmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25722952 Electronic state : 2-A Cartesian coordinates (Angs): C 0.052666 1.188631 0.750908 C -0.095426 -0.259897 0.276682 O 1.171545 1.685230 0.851997 C -0.622248 2.287977 -0.947073 H -0.790471 1.574228 1.346779 C -1.403904 -0.664113 -0.380285 O 0.935287 -0.534594 -0.672689 H 0.062118 -0.875923 1.165778 N 2.204187 -0.761216 -0.132458 O 3.064967 -0.684784 -0.947477 O 2.274625 -1.044728 1.025460 C -2.625795 -0.375461 0.487115 H -1.501035 -0.171367 -1.348611 H -1.350156 -1.735687 -0.581328 C -3.895694 -0.945471 -0.131681 H -2.474360 -0.801726 1.482098 H -2.744699 0.700600 0.628285 H -4.767912 -0.730889 0.483427 H -4.068697 -0.520540 -1.121192 H -3.819501 -2.027181 -0.244056 H -1.685584 2.092803 -0.957729 H -0.013090 1.797686 -1.692390 H -0.304914 3.267524 -0.626179 Rotational constants (GHz): 1.6888700 0.6397400 0.5522800 Vibrational harmonic frequencies (cm-1): i476.7836 59.0992 62.0285 87.9780 113.6868 121.0667 138.0374 191.8598 230.4622 240.1272 283.8049 297.6492 323.2800 332.8787 359.1140 528.2698 563.4801 592.6882 639.2499 691.4971 737.0547 757.7898 805.9073 854.2116 889.6714 913.8639 930.8439 947.5556 1010.4439 1060.2122 1096.9485 1103.8838 1142.1767 1188.7115 1254.9203 1303.1496 1324.1051 1349.4957 1353.7192 1386.4222 1397.1867 1417.6006 1421.9275 1424.4236 1442.3452 1496.3076 1504.1189 1505.4150 1518.6713 1615.2574 1776.8670 2985.1473 3054.2621 3062.6061 3074.4953 3076.9422 3088.3842 3113.0483 3119.6805 3131.3072 3142.2421 3275.4523 3290.5396 Zero-point correction (Hartree): 0.184991 3-ONO2-2-hexoxyl_ts2.RSmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25155034 Electronic state : 2-A Cartesian coordinates (Angs): C -0.515481 1.667959 -0.510194 C 0.086116 0.292770 -0.814849 O -1.627740 1.756816 -0.001813 C 0.624140 2.373203 1.149156 H -0.098662 2.485582 -1.126055 C 1.605709 0.245772 -0.996887 O -0.296702 -0.610855 0.222280 H -0.399718 -0.015654 -1.741919 N -1.595844 -1.116365 0.133117 O -1.949752 -1.630139 1.144696 O -2.163237 -1.024877 -0.913148 C 2.425506 -0.247888 0.203896 H 1.838133 -0.390164 -1.851658 H 1.913603 1.255035 -1.280589 C 2.579841 -1.764848 0.230060 H 3.414689 0.209638 0.152363 H 1.976672 0.085763 1.137958 H 3.174807 -2.080783 1.085873 H 1.611256 -2.257208 0.294023 H 3.080558 -2.115269 -0.673481 H 1.633612 2.399692 0.763796 H 0.375303 1.592317 1.852061 H 0.115111 3.316231 1.272594 Rotational constants (GHz): 1.2411200 0.9281100 0.6607600 Vibrational harmonic frequencies (cm-1): i472.7319 37.0919 62.5723 95.4482 109.1945 117.3381 161.3456 198.2190 227.0306 242.6344 248.1780 305.2379 324.6927 341.7720 414.4650 531.3780 570.4313 604.0795 612.5104 666.1868 752.0619 800.2748 807.9928 849.7631 886.5775 897.9216 935.0050 947.8947 1017.3351 1031.2098 1071.4217 1122.6250 1142.3303 1160.0255 1266.1846 1301.0741 1330.8046 1360.1758 1366.9134 1369.9285 1396.8588 1411.1997 1423.1819 1425.1387 1441.4484 1492.5573 1500.9598 1507.9435 1511.3472 1622.8034 1775.3365 2952.8026 3062.1277 3065.9543 3075.6898 3090.4892 3104.3194 3114.8838 3122.6648 3139.6859 3152.9199 3280.6804 3289.2534 Zero-point correction (Hartree): 0.185096 3-ONO2-2-hexoxyl_ts2.RSmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25322458 Electronic state : 2-A Cartesian coordinates (Angs): C -0.355588 1.557000 -0.586463 C -0.010081 0.079805 -0.791562 O -1.438462 1.878039 -0.108968 C 0.876204 2.168983 1.043138 H 0.207357 2.242793 -1.245604 C 1.475081 -0.264871 -0.917108 O -0.572579 -0.680130 0.278073 H -0.522993 -0.189696 -1.716539 N -1.943021 -0.933778 0.179077 O -2.408722 -1.306134 1.206837 O -2.461926 -0.802101 -0.888160 C 2.146843 -0.835189 0.331804 H 1.604295 -0.983921 -1.726788 H 1.994809 0.643774 -1.236311 C 3.650312 -0.965247 0.127214 H 1.943116 -0.213797 1.202395 H 1.713867 -1.810478 0.551720 H 4.130092 -1.414514 0.995104 H 3.873680 -1.588753 -0.739635 H 4.108185 0.011036 -0.041572 H 1.878126 2.014252 0.667356 H 0.504446 1.479161 1.785904 H 0.523062 3.186318 1.106056 Rotational constants (GHz): 1.4792200 0.7338600 0.5961100 Vibrational harmonic frequencies (cm-1): i474.0948 46.1068 62.5598 76.6057 105.7830 114.6672 168.7249 203.0978 241.3938 250.8439 267.3164 309.4027 314.0861 324.8986 364.7246 548.6158 579.7578 608.4425 631.0518 673.3628 749.8053 770.1281 807.0638 853.3827 896.5309 902.2240 920.8028 946.7568 1014.6726 1048.4537 1066.8913 1128.4727 1145.3482 1170.7981 1266.3285 1314.6728 1326.2868 1340.0371 1360.8296 1370.1995 1403.3056 1416.7567 1421.8038 1423.4024 1442.7471 1498.4684 1499.1450 1505.2447 1518.4593 1623.1640 1775.5924 2948.3879 3051.6239 3055.8452 3085.9681 3095.0338 3099.8835 3111.9622 3115.1201 3138.2361 3142.4862 3278.1682 3290.6178 Zero-point correction (Hartree): 0.185061 3-ONO2-2-hexoxyl_ts2.RSmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25777159 Electronic state : 2-A Cartesian coordinates (Angs): C 0.819046 1.301672 0.869653 C -0.245124 0.362731 0.300776 O 1.973192 0.907976 1.009732 C 1.145696 2.664520 -0.735921 H 0.417397 2.124059 1.487712 C -1.462836 1.009424 -0.329857 O 0.352966 -0.467856 -0.695633 H -0.553561 -0.258501 1.143640 N 1.089610 -1.551611 -0.213258 O 1.791112 -2.029978 -1.044126 O 0.905461 -1.893657 0.916411 C -2.592561 0.023380 -0.623699 H -1.812876 1.782566 0.360996 H -1.167528 1.508538 -1.252527 C -3.128468 -0.692449 0.610955 H -3.401929 0.574472 -1.104043 H -2.242297 -0.708460 -1.353247 H -4.015004 -1.274330 0.364367 H -2.397107 -1.383141 1.031146 H -3.403743 0.021296 1.389722 H 0.244372 3.260806 -0.727819 H 1.263411 1.939593 -1.528241 H 2.045236 3.126854 -0.361419 Rotational constants (GHz): 1.1678300 0.9154100 0.6389800 Vibrational harmonic frequencies (cm-1): i475.0725 26.0114 58.0885 71.4692 84.9507 114.4787 161.3648 192.8426 218.4384 230.1889 259.6005 310.6854 336.9061 352.9847 453.6134 473.0254 566.8603 581.6445 610.1777 699.7596 737.0307 782.5205 809.1432 876.8312 895.7802 901.1956 922.7501 947.8912 1022.2695 1040.9431 1054.4242 1107.4227 1150.0898 1181.1437 1267.7532 1278.5130 1328.0827 1350.1755 1367.9709 1383.1126 1400.8223 1419.2356 1423.2132 1426.9758 1441.7310 1480.7599 1495.5006 1504.9084 1517.6013 1619.3153 1774.8977 2961.0345 3052.9734 3058.2886 3071.4345 3094.3628 3103.1976 3114.5956 3121.6429 3128.8681 3139.2015 3278.4162 3290.5130 Zero-point correction (Hartree): 0.184822 3-ONO2-2-hexoxyl_ts2.RSmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25839145 Electronic state : 2-A Cartesian coordinates (Angs): C -0.692965 1.468646 -0.748736 C 0.135310 0.209027 -0.489017 O -1.915316 1.435870 -0.646418 C -0.264843 2.648881 0.972852 H -0.193139 2.215923 -1.390341 C 1.585089 0.416532 -0.096239 O -0.477672 -0.541270 0.560963 H 0.088919 -0.370996 -1.414499 N -1.597477 -1.290535 0.191352 O -2.228695 -1.655204 1.129611 O -1.762268 -1.512452 -0.970250 C 2.428999 -0.841742 -0.261259 H 1.989153 1.221227 -0.717995 H 1.632779 0.758126 0.939317 C 3.868326 -0.625496 0.185099 H 1.977261 -1.649665 0.316954 H 2.406381 -1.153979 -1.307792 H 4.463258 -1.528128 0.056505 H 4.339885 0.171734 -0.391264 H 3.910048 -0.344359 1.237995 H 0.762432 2.942270 0.809841 H -0.460751 1.897004 1.723387 H -1.021774 3.403951 0.830984 Rotational constants (GHz): 1.3042000 0.7560200 0.5679500 Vibrational harmonic frequencies (cm-1): i475.7213 54.6458 68.1014 78.1828 91.8316 97.7609 139.6212 192.7121 227.7513 245.1737 252.2464 295.5253 314.5209 338.1771 379.0138 511.9780 565.5528 582.7391 617.5830 727.8672 731.5207 758.4486 808.4343 871.0527 893.1256 910.4670 929.3137 946.5171 1022.2083 1039.8751 1071.3345 1116.2100 1150.7401 1190.4256 1266.2123 1282.0858 1337.2136 1348.2336 1351.5389 1370.2672 1410.2043 1416.3759 1421.9078 1425.5313 1440.9372 1481.5295 1496.9062 1504.8818 1512.0799 1619.7721 1776.1830 2955.6273 3050.6513 3058.7171 3062.6947 3074.9530 3091.5574 3110.8524 3115.5962 3128.6304 3140.8699 3279.5299 3289.7021 Zero-point correction (Hartree): 0.184627 3-ONO2-2-hexoxyl_ts2.RSmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25480545 Electronic state : 2-A Cartesian coordinates (Angs): C -0.810876 1.277684 0.710866 C -0.130873 -0.001183 0.214476 O -0.221597 2.060269 1.447150 C -0.915594 2.434841 -1.082903 H -1.911832 1.229592 0.709428 C -0.813132 -0.752096 -0.919155 O 1.192242 0.392730 -0.178126 H -0.051626 -0.638975 1.096375 N 2.176182 -0.565338 -0.018457 O 3.240816 -0.203987 -0.406126 O 1.866790 -1.616109 0.470213 C -2.286105 -1.076336 -0.663906 H -0.703443 -0.173983 -1.837394 H -0.265222 -1.685398 -1.063202 C -2.524297 -1.813152 0.650508 H -2.886603 -0.164610 -0.691697 H -2.638680 -1.690973 -1.492651 H -3.557218 -2.147763 0.728546 H -1.878833 -2.689710 0.724655 H -2.321466 -1.178969 1.514639 H -1.679199 1.916351 -1.645858 H 0.109575 2.323336 -1.403369 H -1.189477 3.376704 -0.634472 Rotational constants (GHz): 1.2388300 0.8132900 0.6070100 Vibrational harmonic frequencies (cm-1): i465.8395 59.8554 65.2020 70.8978 71.9658 112.5310 146.5549 195.7439 207.3215 236.7304 252.8483 307.3471 331.2101 348.9136 452.9596 487.4636 551.1475 592.2662 629.6217 633.7835 752.9939 791.4331 817.5794 854.2938 885.7974 899.5811 949.1625 966.7689 1004.2436 1029.9585 1088.6778 1107.5453 1143.4537 1162.7926 1247.0106 1291.6839 1336.7565 1346.8666 1380.1221 1389.4639 1393.3785 1420.5980 1423.3441 1424.6338 1440.2606 1499.3486 1500.9531 1512.4516 1516.8088 1620.4989 1759.4713 2984.8180 3058.5576 3066.3434 3071.6081 3094.2900 3098.4120 3113.2986 3119.0659 3126.4757 3140.4492 3275.3197 3292.6427 Zero-point correction (Hartree): 0.184881 3-ONO2-2-hexoxyl_ts2.RSmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25221523 Electronic state : 2-A Cartesian coordinates (Angs): C 0.727806 1.236698 -0.741620 C -0.018015 -0.059548 -0.410878 O 0.139229 2.188037 -1.242167 C 1.128948 2.027115 1.205944 H 1.812265 1.106999 -0.885556 C 0.738331 -1.116554 0.377900 O -1.202466 0.346243 0.290536 H -0.312097 -0.469177 -1.379497 N -2.313987 -0.457901 0.111869 O -3.249614 -0.101584 0.753717 O -2.221226 -1.390578 -0.635944 C 2.034703 -1.586182 -0.303905 H 0.947011 -0.738005 1.379999 H 0.057886 -1.959277 0.497137 C 3.305016 -0.977754 0.282577 H 2.102083 -2.670100 -0.218459 H 1.984139 -1.377677 -1.376029 H 4.191638 -1.380249 -0.205375 H 3.334607 0.106265 0.171862 H 3.378841 -1.202332 1.347423 H 1.865028 1.338182 1.595633 H 0.127833 1.972993 1.606222 H 1.480562 2.998096 0.894320 Rotational constants (GHz): 1.4200700 0.7243500 0.5731900 Vibrational harmonic frequencies (cm-1): i466.3028 54.1387 69.5219 72.4281 83.6296 120.0262 139.1005 168.3906 215.7603 224.9104 229.4502 287.7898 331.9898 361.4165 439.5373 466.0607 554.9969 589.0186 629.7063 635.0092 752.4267 783.0885 817.3307 837.8842 887.7771 916.8794 959.8620 967.4867 1014.1071 1050.0661 1092.6060 1106.9992 1127.8528 1175.0257 1230.8198 1296.4710 1339.1647 1352.3538 1376.8492 1384.0140 1393.3690 1415.8676 1424.3203 1425.7109 1439.4108 1495.9560 1502.9599 1507.7045 1511.6446 1618.3600 1760.2683 2995.8255 3056.1443 3065.0196 3077.0880 3086.8677 3103.4621 3117.3648 3123.1449 3132.6689 3139.3711 3280.6201 3293.4866 Zero-point correction (Hartree): 0.184779 3-ONO2-2-hexoxyl_ts2.RSmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25243451 Electronic state : 2-A Cartesian coordinates (Angs): C -1.859966 -0.628583 -0.437124 C -0.394023 -0.329688 -0.804723 O -2.263201 -1.785146 -0.397692 C -2.010648 -0.150210 1.655624 H -2.554577 0.207133 -0.629767 C -0.165318 1.079128 -1.329554 O 0.386634 -0.646808 0.363396 H -0.142411 -1.054649 -1.578351 N 1.730372 -0.884735 0.135206 O 2.350711 -1.023464 1.142006 O 2.110805 -0.926366 -0.999963 C -0.399476 2.242591 -0.364694 H 0.848236 1.138169 -1.728710 H -0.834826 1.180420 -2.188283 C 0.657343 2.377680 0.729157 H -0.399575 3.156851 -0.960102 H -1.397723 2.179139 0.073601 H 0.518438 3.302348 1.287838 H 0.633864 1.551052 1.437265 H 1.656637 2.403461 0.290361 H -1.466661 0.779140 1.737490 H -1.533267 -1.031998 2.051692 H -3.087813 -0.109157 1.706434 Rotational constants (GHz): 1.1876600 0.9151300 0.7231800 Vibrational harmonic frequencies (cm-1): i444.5855 45.7720 70.9205 81.4608 107.5657 127.8711 159.9459 197.1364 224.1868 226.5620 259.8651 294.2007 317.6525 367.8670 407.3024 528.7181 552.2570 584.3284 637.3123 657.6985 760.5205 803.2173 817.6714 842.4767 871.7991 902.4427 949.8909 966.2086 1007.4969 1022.4836 1065.1352 1113.9330 1140.0897 1155.0716 1265.8782 1299.3929 1323.7994 1366.2303 1381.6426 1392.9353 1401.3235 1414.3330 1419.1263 1429.7746 1437.4576 1483.1071 1500.4704 1506.5388 1519.1472 1614.3343 1758.6061 2965.1560 3057.8855 3061.7347 3067.9464 3094.2643 3110.6501 3112.0753 3126.0918 3128.5789 3147.9196 3291.5699 3299.9013 Zero-point correction (Hartree): 0.185090 3-ONO2-2-hexoxyl_ts2.RSmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25377331 Electronic state : 2-A Cartesian coordinates (Angs): C 1.933182 -0.575839 -0.590581 C 0.533975 0.029822 -0.763311 O 2.901323 0.115904 -0.309247 C 1.729107 -1.691832 1.220612 H 2.051744 -1.535795 -1.124692 C -0.600649 -0.988808 -0.907129 O 0.367313 0.916851 0.350293 H 0.612578 0.636737 -1.666890 N -0.577968 1.905206 0.166220 O -0.729496 2.592348 1.125444 O -1.129394 1.959187 -0.898487 C -1.516292 -1.129854 0.307857 H -1.212438 -0.722030 -1.768563 H -0.152361 -1.960717 -1.136841 C -2.490683 -2.286440 0.127507 H -0.931808 -1.273753 1.216299 H -2.077682 -0.204531 0.447952 H -3.171377 -2.365120 0.973443 H -3.089270 -2.153613 -0.774370 H -1.957877 -3.234200 0.035069 H 1.013698 -2.453307 0.942237 H 1.390816 -0.892270 1.862418 H 2.759952 -1.994456 1.316641 Rotational constants (GHz): 1.0393100 0.9898100 0.6265600 Vibrational harmonic frequencies (cm-1): i460.2493 60.5771 70.4006 79.0625 94.1865 123.0310 166.1930 198.4127 230.3178 234.4651 251.5434 267.4664 332.7678 335.4341 392.9247 533.9923 568.7887 602.8821 632.3862 683.9203 738.0426 782.4999 820.2352 858.1908 889.0332 903.5333 941.5011 970.6318 1013.3189 1036.4868 1068.5714 1128.7364 1145.2548 1158.6896 1260.2911 1314.5854 1327.3411 1345.0762 1364.1864 1381.9335 1399.8931 1416.7946 1423.3750 1424.0609 1440.7375 1496.7676 1498.6444 1504.9385 1514.6831 1628.6014 1756.8065 2955.1395 3047.8479 3058.5922 3079.6586 3088.2117 3103.5498 3112.5678 3115.8917 3133.9188 3141.4756 3275.7446 3291.4538 Zero-point correction (Hartree): 0.185024 3-ONO2-2-hexoxyl_ts2.RSmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25762276 Electronic state : 2-A Cartesian coordinates (Angs): C -1.111056 1.271753 -0.746189 C 0.155249 0.471839 -0.432251 O -2.203402 0.713731 -0.760909 C -1.344524 2.400453 1.044222 H -0.934292 2.199604 -1.318947 C 1.353217 1.269803 0.053705 O -0.160410 -0.490834 0.577822 H 0.411529 -0.053154 -1.356292 N -0.792475 -1.651332 0.131133 O -1.280059 -2.273348 1.018510 O -0.733013 -1.907706 -1.034436 C 2.695758 0.629725 -0.293216 H 1.296627 2.263672 -0.397354 H 1.265734 1.403802 1.133781 C 2.857730 -0.790614 0.236876 H 2.816312 0.629440 -1.379247 H 3.490490 1.262261 0.104846 H 3.863292 -1.160778 0.043521 H 2.679550 -0.830992 1.311825 H 2.157541 -1.477200 -0.240324 H -0.516623 3.093554 0.998824 H -1.276785 1.581495 1.745198 H -2.329226 2.795113 0.849465 Rotational constants (GHz): 1.1595800 0.9894000 0.6520000 Vibrational harmonic frequencies (cm-1): i476.9019 54.5894 64.3737 85.0400 89.3681 119.3893 155.1267 182.7168 217.4763 257.8328 282.0361 312.0965 325.1897 341.3119 455.3323 473.3201 560.3651 585.3460 606.4915 700.9398 747.8177 789.0887 808.4118 871.6839 890.8455 904.0097 923.8244 950.3025 1018.8177 1036.4768 1059.9035 1115.8634 1140.3005 1179.1676 1266.7991 1283.6280 1321.3639 1348.6608 1364.6539 1383.8762 1397.3936 1419.4128 1423.5119 1424.9234 1440.1232 1479.0346 1493.9757 1505.3686 1514.4943 1618.4696 1772.7993 2955.1960 3056.5517 3059.4539 3063.3233 3076.1175 3093.9413 3109.1632 3115.8311 3131.6383 3140.0461 3280.2416 3289.6462 Zero-point correction (Hartree): 0.184838 3-ONO2-2-hexoxyl_ts2.RSmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25545068 Electronic state : 2-A Cartesian coordinates (Angs): C 0.109951 1.732913 -0.557191 C 0.029311 0.209208 -0.376078 O -0.649977 2.322955 -1.314101 C -0.603691 2.453552 1.332992 H 1.092743 2.159257 -0.288560 C 1.178857 -0.367110 0.429782 O -1.248180 -0.049647 0.229775 H 0.019458 -0.211443 -1.382231 N -1.756906 -1.318242 0.007754 O -2.796697 -1.502069 0.555834 O -1.121695 -2.066108 -0.681085 C 2.447866 -0.487369 -0.409396 H 1.367463 0.260492 1.304998 H 0.897412 -1.354647 0.797228 C 3.626205 -0.999326 0.407261 H 2.250824 -1.163403 -1.244382 H 2.697933 0.481573 -0.849068 H 4.520643 -1.097601 -0.205554 H 3.854918 -0.320060 1.229254 H 3.402746 -1.976802 0.835847 H -0.085629 1.816090 2.035217 H -1.655720 2.269053 1.186557 H -0.263040 3.472926 1.238826 Rotational constants (GHz): 1.0931400 0.8064200 0.5552900 Vibrational harmonic frequencies (cm-1): i450.0812 57.4237 62.5546 68.6032 83.5761 99.3497 115.8691 147.8764 206.5901 222.6675 241.1167 258.8861 344.4282 350.7138 391.6435 485.7338 567.3503 594.6280 632.8091 654.0319 736.4410 770.2725 819.8655 855.0132 898.4450 924.6423 954.2661 968.0465 1013.3542 1052.7640 1086.9639 1105.4379 1156.9473 1164.8869 1250.0942 1303.7100 1324.3665 1350.7952 1368.2864 1386.8325 1397.5868 1413.5678 1417.9175 1425.5967 1438.2498 1487.0986 1496.5435 1505.4329 1511.9698 1620.8793 1759.5743 2954.5631 3051.4166 3061.0474 3063.7669 3084.8305 3103.3463 3116.0878 3122.5997 3129.9634 3141.8921 3283.9096 3300.4647 Zero-point correction (Hartree): 0.184453 3-ONO2-2-hexoxyl_ts2.RSpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25200319 Electronic state : 2-A Cartesian coordinates (Angs): C -0.634322 -1.461594 -0.373096 C -0.144441 -0.555593 0.765971 O -0.500852 -2.670299 -0.190340 C -2.743423 -1.189630 -0.196909 H -0.710256 -1.052180 -1.385108 C 1.378443 -0.464141 0.810712 O -0.790471 0.732601 0.952379 H -0.471289 -1.055837 1.676815 N -0.842200 1.615217 -0.099836 O -1.212374 2.700660 0.219082 O -0.551544 1.214432 -1.193980 C 2.095895 0.174299 -0.374934 H 1.651196 0.057730 1.730836 H 1.719577 -1.496617 0.921011 C 3.604606 0.010780 -0.239102 H 1.754609 -0.278482 -1.307465 H 1.851972 1.234803 -0.439702 H 4.129574 0.482948 -1.067839 H 3.962532 0.463936 0.686509 H 3.880825 -1.044039 -0.221389 H -2.870460 -0.198463 -0.608603 H -2.852135 -1.302018 0.871537 H -3.049360 -2.022188 -0.810722 Rotational constants (GHz): 1.1665300 0.9375800 0.6105600 Vibrational harmonic frequencies (cm-1): i437.8669 37.7863 56.7299 71.6988 105.6479 131.3655 142.1128 177.2436 189.5742 228.8418 244.4012 268.6994 325.9526 374.3740 396.4786 423.7620 579.1524 594.7173 606.5438 675.4960 736.1327 789.4246 817.6393 840.0411 886.3134 910.8197 939.7658 971.9705 1016.3246 1052.4387 1058.4036 1105.5671 1141.0569 1178.0441 1276.1285 1298.5623 1331.0705 1350.1047 1360.2363 1396.7694 1411.6270 1414.8753 1416.9617 1423.6514 1437.6256 1475.1054 1489.9641 1504.6618 1509.8374 1604.4909 1750.3094 3056.8336 3059.9382 3067.0721 3074.6749 3093.5390 3112.1805 3116.1169 3117.5976 3132.5310 3140.7930 3280.4547 3291.6887 Zero-point correction (Hartree): 0.184691 3-ONO2-2-hexoxyl_ts2.RSppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25668211 Electronic state : 2-A Cartesian coordinates (Angs): C -1.657886 -0.309914 -0.549260 C -0.210683 -0.403675 -0.021659 O -2.174804 -1.229788 -1.174962 C -2.722960 -0.403036 1.281342 H -2.018954 0.724861 -0.671778 C 0.480725 -1.689105 -0.426931 O 0.527242 0.676650 -0.649595 H -0.163246 -0.256964 1.055327 N 0.389216 1.913145 -0.056023 O 1.043520 2.759686 -0.574479 O -0.348251 2.004672 0.890332 C 1.699508 -2.034840 0.424584 H -0.266022 -2.480121 -0.357708 H 0.747126 -1.616489 -1.483388 C 2.796894 -0.976073 0.428029 H 1.371821 -2.222810 1.450477 H 2.107972 -2.977789 0.058457 H 3.677789 -1.336918 0.957016 H 3.092127 -0.713321 -0.588043 H 2.471756 -0.059583 0.921570 H -2.329607 0.484484 1.756659 H -2.376824 -1.361559 1.640454 H -3.733686 -0.365708 0.906124 Rotational constants (GHz): 1.0521200 0.9726100 0.6181900 Vibrational harmonic frequencies (cm-1): i474.1217 34.8015 48.1488 62.8250 81.6543 125.8968 160.4534 187.5527 218.4892 254.7617 269.0091 275.2344 311.9442 353.4538 433.4082 479.6591 587.5326 603.0759 623.2850 679.1386 733.3966 779.1326 819.1944 863.2166 868.8699 906.3090 951.0953 961.3215 1010.9296 1019.1804 1068.9525 1114.0006 1118.5865 1179.1094 1269.0316 1287.7330 1326.6600 1346.9069 1381.7386 1391.1705 1399.1446 1420.3631 1422.7591 1428.5945 1438.7319 1478.1473 1491.8656 1504.2981 1507.9526 1616.2590 1751.5546 2978.2534 3052.3874 3062.7481 3075.9919 3095.3805 3111.3963 3122.0243 3128.9518 3131.2857 3138.3368 3274.1662 3288.6422 Zero-point correction (Hartree): 0.184773 3-ONO2-2-hexoxyl_ts2.RSpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25309753 Electronic state : 2-A Cartesian coordinates (Angs): C -0.401863 -1.229427 0.537916 C -0.074901 -0.335687 -0.671800 O -0.799284 -0.742569 1.591845 C -2.110087 -2.270183 -0.200840 H 0.081806 -2.217334 0.528293 C -1.198447 0.549895 -1.203654 O 0.975190 0.589683 -0.294063 H 0.309260 -0.961007 -1.478223 N 2.210691 0.019024 -0.070438 O 3.047367 0.809501 0.227414 O 2.308005 -1.171571 -0.201842 C -2.026546 1.350411 -0.198205 H -0.735192 1.235241 -1.917436 H -1.857300 -0.095108 -1.787007 C -1.236882 2.378789 0.602530 H -2.805133 1.857881 -0.771748 H -2.533411 0.675521 0.491379 H -1.912889 3.010506 1.177372 H -0.556615 1.891551 1.297135 H -0.648976 3.020991 -0.054697 H -1.754121 -2.581503 -1.173672 H -2.852032 -1.487475 -0.168073 H -2.168094 -3.025564 0.567231 Rotational constants (GHz): 1.3919900 0.8493200 0.6493900 Vibrational harmonic frequencies (cm-1): i458.4787 53.8522 75.5032 98.0324 110.4736 121.3224 178.7484 193.2030 209.3761 246.8809 259.1293 272.8656 338.9310 353.5366 422.1788 487.8147 573.3637 582.2743 623.9456 738.3294 759.9517 815.4432 819.1148 841.2648 862.8698 914.7636 920.1771 961.8117 1001.2191 1035.9260 1045.6991 1106.1033 1144.7469 1152.8865 1270.5218 1308.6320 1348.1661 1364.6768 1378.4709 1391.6284 1411.3435 1416.9458 1420.2744 1423.6586 1440.3748 1483.8942 1487.3493 1501.0068 1512.8595 1620.9213 1756.0929 2996.6835 3061.0156 3065.8656 3066.3340 3098.7878 3104.3102 3112.3599 3115.1421 3133.1594 3158.9799 3275.7284 3293.0859 Zero-point correction (Hartree): 0.185306 3-ONO2-2-hexoxyl_ts2.RSpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25811574 Electronic state : 2-A Cartesian coordinates (Angs): C -0.973734 -1.354421 -0.509699 C 0.134714 -0.361780 -0.110838 O -0.720094 -2.367111 -1.154609 C -1.427904 -2.177302 1.392752 H -1.985967 -0.917015 -0.524014 C 1.485497 -0.755621 -0.668270 O -0.190049 0.919217 -0.705892 H 0.178975 -0.224629 0.965655 N -1.130393 1.665443 -0.026969 O -1.349868 2.718910 -0.531949 O -1.611996 1.191817 0.968467 C 2.600637 0.234257 -0.341687 H 1.711699 -1.738961 -0.249971 H 1.393096 -0.897823 -1.744833 C 2.775602 0.492943 1.150756 H 3.529450 -0.162767 -0.752602 H 2.411828 1.176122 -0.857964 H 3.667243 1.088115 1.340747 H 1.929358 1.039516 1.569316 H 2.875647 -0.443990 1.702403 H -1.757842 -1.279820 1.896675 H -0.455234 -2.570664 1.651089 H -2.178320 -2.897296 1.106060 Rotational constants (GHz): 1.0092000 0.9563200 0.6373300 Vibrational harmonic frequencies (cm-1): i473.9214 38.6953 41.0940 75.7083 83.8268 110.2658 171.0346 181.2767 205.6254 232.3085 257.9548 290.5477 296.8358 384.2494 430.9310 496.3927 588.0795 594.6380 596.6107 686.5973 745.6000 760.5026 819.9845 869.0966 873.8410 906.7840 952.8319 960.6990 1012.8147 1018.9969 1069.2260 1099.4355 1133.1121 1177.0786 1264.8783 1284.7339 1329.9870 1356.0042 1379.0673 1394.4671 1400.3826 1415.9417 1423.6068 1428.7886 1438.4633 1478.3887 1496.5268 1505.9955 1514.7611 1615.9268 1753.3489 2981.3151 3054.6404 3075.3621 3075.9327 3103.1500 3111.7014 3120.0801 3128.0526 3137.3421 3150.8509 3275.8707 3286.5843 Zero-point correction (Hartree): 0.184862 3-ONO2-2-hexoxyl_ts2.RSpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25850482 Electronic state : 2-A Cartesian coordinates (Angs): C 0.737183 1.407084 -0.612178 C -0.057114 0.273878 0.066930 O 0.167164 2.295729 -1.237229 C 1.406862 2.468363 1.100844 H 1.789418 1.155807 -0.824982 C -1.539185 0.356325 -0.222359 O 0.394611 -0.977689 -0.508923 H 0.127315 0.230800 1.138019 N 1.583913 -1.463990 -0.008811 O 1.905589 -2.504172 -0.485846 O 2.151145 -0.810491 0.826892 C -2.356194 -0.700792 0.508773 H -1.860258 1.359035 0.066571 H -1.692681 0.291038 -1.301112 C -3.843587 -0.570129 0.208617 H -2.007145 -1.693732 0.221726 H -2.186804 -0.607601 1.584779 H -4.422941 -1.326324 0.736007 H -4.216796 0.410032 0.507910 H -4.033742 -0.685375 -0.858894 H 1.990591 1.689225 1.570177 H 0.451226 2.715994 1.539942 H 1.938562 3.273627 0.618622 Rotational constants (GHz): 1.1071600 0.7970600 0.5424800 Vibrational harmonic frequencies (cm-1): i470.5268 39.6718 69.2463 74.5670 84.3027 93.9706 143.0971 170.5783 205.6137 246.3815 250.1463 273.3839 297.1751 317.6071 433.1213 493.2173 588.7391 594.7017 601.6946 684.0984 734.7508 759.7479 820.2283 865.9312 872.6592 927.2788 957.5416 960.4267 1010.1568 1026.4008 1074.2323 1102.2718 1140.6150 1189.3265 1264.6070 1287.5240 1332.0610 1352.4804 1358.5357 1393.9323 1410.8132 1416.6406 1421.8116 1429.1597 1437.7950 1476.1641 1497.5942 1505.2114 1513.1598 1616.1171 1753.5225 2981.3580 3053.0700 3061.4665 3076.2640 3093.4984 3113.8024 3115.6002 3129.2627 3133.1057 3138.4380 3277.9860 3289.3252 Zero-point correction (Hartree): 0.184607 3-ONO2-2-hexoxyl_ts2.RSptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25621531 Electronic state : 2-A Cartesian coordinates (Angs): C 0.815737 -1.569468 -0.105719 C 0.008498 -0.260506 -0.038183 O 1.601597 -1.793080 -1.021960 C 2.147765 -1.321701 1.517508 H 0.356583 -2.397168 0.459332 C 0.421156 0.763250 -1.076002 O -1.334681 -0.735362 -0.298700 H 0.021714 0.146620 0.969720 N -2.352689 0.073518 0.177803 O -3.435587 -0.324135 -0.111762 O -2.048187 1.045870 0.810393 C 1.751788 1.446770 -0.763933 H 0.477586 0.257650 -2.039415 H -0.364531 1.519003 -1.132692 C 1.724011 2.279542 0.514213 H 2.544327 0.698075 -0.725836 H 1.994870 2.097175 -1.604766 H 2.657173 2.826121 0.644032 H 0.910029 3.005122 0.484278 H 1.579524 1.668627 1.406421 H 1.455376 -1.247264 2.344808 H 2.658342 -0.418242 1.219382 H 2.698959 -2.244013 1.419045 Rotational constants (GHz): 1.3774300 0.7435500 0.5997800 Vibrational harmonic frequencies (cm-1): i500.3506 54.6383 67.3840 71.4053 98.6234 111.6207 146.5889 191.9832 202.2431 232.7197 243.3254 297.3689 338.1412 361.2606 409.3541 452.5519 585.6013 608.9551 620.0761 715.1649 747.1258 754.3330 818.2525 861.2855 896.2381 909.5792 941.2142 965.0378 1010.5013 1018.3566 1079.1247 1098.8193 1135.6202 1164.8496 1252.7384 1295.0354 1349.5704 1355.9872 1369.6695 1382.9278 1395.3475 1418.9563 1425.2329 1425.8424 1439.0753 1480.5945 1500.1095 1507.3283 1513.8569 1612.5273 1758.4620 2974.7440 3060.6148 3074.6614 3076.8232 3105.2245 3113.0360 3123.7856 3130.8590 3135.2973 3144.2068 3274.3632 3288.0927 Zero-point correction (Hartree): 0.184974 3-ONO2-2-hexoxyl_ts2.RSptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25435694 Electronic state : 2-A Cartesian coordinates (Angs): C 0.658703 -1.850216 -0.080314 C 0.005704 -0.480538 0.174776 O 1.158414 -2.131122 -1.161249 C 2.430845 -1.595988 1.100164 H 0.318140 -2.640644 0.608090 C 0.639411 0.675929 -0.587455 O -1.346423 -0.765338 -0.263557 H -0.034334 -0.284038 1.245857 N -2.291442 0.156869 0.145784 O -3.385077 -0.082059 -0.255763 O -1.920054 1.064178 0.838221 C 1.290204 1.709113 0.327395 H 1.364856 0.269936 -1.295175 H -0.131095 1.164707 -1.185636 C 1.944586 2.832815 -0.464092 H 0.529234 2.114495 0.996565 H 2.036993 1.225441 0.962000 H 2.401445 3.569823 0.194536 H 2.720062 2.444180 -1.125358 H 1.208420 3.346565 -1.083274 H 2.021706 -1.266595 2.045165 H 2.940975 -0.863328 0.493228 H 2.792090 -2.610605 1.039446 Rotational constants (GHz): 1.1536400 0.8074800 0.5501900 Vibrational harmonic frequencies (cm-1): i454.0430 52.0994 58.2439 74.9816 84.0025 112.9057 136.3269 186.7315 197.7946 224.6282 246.0113 267.3513 311.6364 359.3432 394.6273 453.1972 576.8169 583.6480 657.9234 692.8089 741.1428 767.8312 820.1707 863.5253 897.3668 921.8811 940.9588 955.3757 999.0203 1025.1584 1076.4514 1109.7063 1146.1304 1155.6157 1255.8133 1295.2327 1327.7283 1359.9239 1365.6140 1384.1582 1401.9682 1416.0304 1418.6326 1423.5743 1438.4681 1495.5642 1498.9913 1503.9599 1514.7531 1631.6577 1757.6262 2980.1931 3056.4371 3060.9886 3073.8344 3090.9118 3106.4481 3114.2677 3116.2691 3129.4128 3138.4402 3279.5925 3291.5430 Zero-point correction (Hartree): 0.184576 3-ONO2-2-hexoxyl_ts2.RSptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25587431 Electronic state : 2-A Cartesian coordinates (Angs): C 1.469528 -0.963520 -0.649269 C 0.301383 -0.525439 0.253878 O 2.265531 -0.154095 -1.114124 C 2.696628 -1.886990 0.817129 H 1.314526 -1.943775 -1.128915 C 0.419253 0.911742 0.731535 O -0.826400 -0.738016 -0.628866 H 0.194463 -1.216118 1.088064 N -2.061825 -0.765000 -0.008582 O -2.966616 -0.869055 -0.774080 O -2.086892 -0.689173 1.187918 C 0.033074 1.952408 -0.315894 H -0.188131 1.045206 1.626554 H 1.463066 1.063529 1.017210 C 0.315793 3.363449 0.181502 H 0.583962 1.761631 -1.236686 H -1.027845 1.854804 -0.554747 H 0.014060 4.108981 -0.552498 H -0.223978 3.566721 1.107652 H 1.380000 3.497527 0.378475 H 2.084185 -2.731670 1.099702 H 2.771801 -1.071450 1.521713 H 3.567734 -2.087578 0.213476 Rotational constants (GHz): 1.1313500 0.8332000 0.5830700 Vibrational harmonic frequencies (cm-1): i489.9764 37.8608 55.8829 68.3096 75.3756 119.9386 134.3129 168.8445 215.0840 226.4059 246.5176 281.5845 310.5657 339.0313 402.8311 489.8954 590.6626 591.5905 665.9055 715.0788 742.0107 776.9428 819.3339 851.0586 896.1091 901.2813 944.8636 952.8507 997.3270 1017.7734 1067.1077 1117.3996 1138.0987 1156.0575 1266.2399 1314.7158 1337.2863 1353.2320 1363.7708 1381.7658 1405.7271 1414.7682 1419.9975 1423.8409 1438.6887 1479.1771 1494.0343 1504.9765 1509.9954 1617.6018 1758.0551 2981.9552 3058.3205 3064.1860 3075.1661 3105.4822 3113.1372 3117.4793 3121.7695 3135.5885 3137.5437 3274.9626 3288.9691 Zero-point correction (Hartree): 0.184696 3-ONO2-2-hexoxyl_ts2.RSpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25370738 Electronic state : 2-A Cartesian coordinates (Angs): C 1.907375 -0.489540 -0.535624 C 0.585016 -0.005572 0.083824 O 2.545705 0.208129 -1.316781 C 3.151263 -0.394287 1.177506 H 2.015544 -1.587316 -0.539849 C 0.370850 1.482492 -0.084020 O -0.398658 -0.774189 -0.653013 H 0.521978 -0.304214 1.126825 N -1.445993 -1.312970 0.076270 O -2.220580 -1.905001 -0.605396 O -1.470147 -1.132517 1.260770 C -0.900640 2.038942 0.561242 H 1.250222 1.960640 0.353099 H 0.402290 1.719313 -1.148702 C -2.157698 1.888427 -0.291133 H -1.052212 1.575735 1.538615 H -0.743004 3.102238 0.746688 H -3.008973 2.364286 0.193695 H -2.016530 2.362380 -1.263069 H -2.428872 0.850603 -0.475504 H 2.699294 -1.150158 1.804399 H 2.997891 0.637741 1.457226 H 4.096763 -0.634605 0.717268 Rotational constants (GHz): 1.3495400 0.7780700 0.6197300 Vibrational harmonic frequencies (cm-1): i493.4841 46.4054 56.9557 68.8358 86.3549 109.1708 122.7690 159.2976 172.0214 224.6459 236.8419 299.3842 323.6660 360.9395 405.2497 463.2902 572.9574 595.1286 608.2775 690.5985 740.1578 778.5061 814.3810 856.0839 898.6441 916.5419 941.4309 963.0927 1003.3227 1016.0473 1076.8186 1108.6331 1116.2355 1170.3546 1257.4233 1298.0640 1329.8186 1357.2863 1372.1584 1387.0719 1405.5020 1421.8484 1423.9669 1427.6072 1437.4502 1474.1904 1491.6952 1505.4096 1507.6657 1616.3254 1758.1689 2972.7933 3062.9741 3071.0705 3072.6991 3098.9446 3113.0463 3114.5249 3135.7401 3145.7488 3156.6264 3275.2737 3290.1331 Zero-point correction (Hartree): 0.184496 3-ONO2-2-hexoxyl_ts2.RSpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25611748 Electronic state : 2-A Cartesian coordinates (Angs): C 1.730787 -0.998023 -0.145429 C 0.456584 -0.144174 -0.051550 O 2.531500 -0.858291 -1.063962 C 2.815379 -0.136398 1.460696 H 1.669990 -1.948126 0.411464 C 0.491631 1.068699 -0.955753 O -0.573552 -1.061000 -0.499979 H 0.247904 0.109845 0.983496 N -1.764590 -1.066241 0.208493 O -2.572541 -1.802328 -0.259625 O -1.855480 -0.366488 1.177991 C -0.717296 1.988241 -0.807325 H 1.409325 1.619582 -0.734808 H 0.591775 0.711241 -1.980422 C -0.760820 2.719062 0.529576 H -0.689115 2.718119 -1.617147 H -1.637401 1.416752 -0.951648 H -1.606811 3.403280 0.573799 H -0.861645 2.025878 1.364275 H 0.148955 3.303586 0.677736 H 2.217246 -0.451376 2.304288 H 2.761264 0.904817 1.177425 H 3.763647 -0.629494 1.315394 Rotational constants (GHz): 1.2062800 0.8216100 0.6267100 Vibrational harmonic frequencies (cm-1): i491.2311 47.8105 51.3486 69.0533 77.7331 123.9038 144.2598 154.4383 200.3358 220.2623 244.4819 276.5301 314.1299 403.3543 408.9359 469.4704 579.6404 594.4202 605.4792 699.1896 741.0077 764.5468 812.8092 861.7384 899.0869 912.8507 940.7771 964.2928 1001.4411 1016.6108 1069.8924 1096.6821 1132.0844 1162.0206 1260.4092 1277.9932 1331.1937 1347.9840 1372.2633 1381.3378 1406.4244 1414.5267 1422.8756 1423.4897 1437.4919 1474.7679 1495.2124 1506.4353 1513.8543 1616.5699 1758.2383 2975.3212 3059.2686 3063.6698 3070.7785 3099.2467 3113.1308 3121.5660 3129.8888 3141.0751 3157.4766 3273.4255 3289.5880 Zero-point correction (Hartree): 0.184523 3-ONO2-2-hexoxyl_ts2.RSpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25616114 Electronic state : 2-A Cartesian coordinates (Angs): C 1.865671 -0.641923 -0.455624 C 0.503703 -0.162137 0.069917 O 2.502187 0.009067 -1.277421 C 3.034586 -0.323272 1.285661 H 2.023430 -1.728372 -0.349825 C 0.228538 1.293568 -0.232280 O -0.426182 -1.008134 -0.650650 H 0.403000 -0.385243 1.128819 N -1.516945 -1.486287 0.061653 O -2.273235 -2.101079 -0.619751 O -1.580364 -1.249641 1.234495 C -1.129727 1.776378 0.261391 H 1.026522 1.882478 0.227775 H 0.323364 1.444412 -1.308709 C -1.342904 3.253453 -0.042745 H -1.920249 1.192301 -0.215530 H -1.217499 1.597476 1.335144 H -2.318065 3.593141 0.302475 H -0.581766 3.864174 0.444493 H -1.281332 3.440477 -1.115293 H 2.592181 -1.037071 1.966334 H 2.823105 0.722021 1.456981 H 4.007477 -0.559901 0.884462 Rotational constants (GHz): 1.0448600 0.8359200 0.5692400 Vibrational harmonic frequencies (cm-1): i490.3633 45.6419 54.6016 67.4123 93.5524 103.0803 118.6458 135.5110 176.5608 230.5076 250.8336 272.5245 314.4389 340.8248 404.7351 481.3233 578.8208 593.8884 608.5304 699.0379 735.9944 756.8120 812.5205 869.3043 899.0291 930.8087 938.9320 970.7840 999.8965 1020.4617 1074.6839 1099.4666 1136.8556 1178.5403 1263.1885 1286.8625 1334.7200 1355.7931 1364.5417 1382.7033 1411.6600 1416.1970 1422.9809 1424.0824 1437.2750 1474.1261 1494.2079 1504.8646 1510.6474 1616.7920 1759.9017 2974.4012 3054.6805 3061.0226 3067.6031 3087.6955 3113.5682 3114.1930 3129.5332 3139.4237 3146.1123 3274.2665 3289.6638 Zero-point correction (Hartree): 0.184320 3-ONO2-2-hexoxyl_ts2.RStmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25560768 Electronic state : 2-A Cartesian coordinates (Angs): C 0.308154 1.238272 0.503255 C 0.259503 -0.023066 -0.363320 O 1.303450 1.953487 0.392911 C -1.202099 2.444674 -0.415842 H -0.290025 1.246636 1.423109 C 0.978765 -1.195810 0.301289 O -1.040892 -0.414063 -0.873733 H 0.759455 0.235244 -1.295599 N -2.005548 -0.770695 0.039356 O -2.986191 -1.217586 -0.465576 O -1.780941 -0.579987 1.204203 C 2.468460 -0.942712 0.539343 H 0.491030 -1.436048 1.244917 H 0.857968 -2.055272 -0.362995 C 3.251723 -0.621192 -0.728326 H 2.595795 -0.133845 1.259700 H 2.875894 -1.840958 1.004985 H 4.322409 -0.627279 -0.530471 H 3.052563 -1.357142 -1.510016 H 2.997091 0.366968 -1.109607 H -2.110769 1.965390 -0.079781 H -0.927637 2.315841 -1.452004 H -0.935382 3.379525 0.051433 Rotational constants (GHz): 1.5330000 0.7672100 0.5998300 Vibrational harmonic frequencies (cm-1): i427.8444 42.0761 53.6071 68.4930 113.4605 141.3516 147.2020 162.2910 219.8987 226.0367 257.8468 301.6030 359.1150 386.9379 398.3784 453.2769 468.4430 573.5163 601.6265 689.9357 754.5520 775.2984 823.1126 863.0336 900.2933 909.4998 941.8910 975.3909 1005.6509 1043.3171 1061.5433 1106.6133 1140.1554 1171.3059 1242.1257 1293.7626 1334.4377 1351.0672 1372.8056 1386.3481 1394.9255 1411.5390 1417.0999 1421.9779 1437.2885 1493.4155 1493.7916 1503.7630 1521.1005 1606.8913 1751.2687 3036.4915 3058.1097 3060.9700 3074.4559 3108.6765 3116.0636 3120.5233 3130.9849 3135.3666 3144.4389 3278.1085 3292.4368 Zero-point correction (Hartree): 0.184821 3-ONO2-2-hexoxyl_ts2.RStmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25569419 Electronic state : 2-A Cartesian coordinates (Angs): C -0.210665 1.379985 0.567323 C 0.044311 0.270341 -0.452661 O 0.689405 2.181921 0.811072 C -1.549422 2.593041 -0.528194 H -1.017947 1.197082 1.292787 C 1.184890 -0.660861 -0.035350 O -1.172334 -0.418999 -0.829925 H 0.306312 0.737540 -1.402567 N -1.749564 -1.238632 0.120893 O -2.688242 -1.840920 -0.293781 O -1.270823 -1.250557 1.220467 C 2.546945 -0.113306 -0.452012 H 1.165483 -0.823762 1.041274 H 1.017449 -1.630042 -0.512446 C 3.676168 -1.031337 -0.004295 H 2.570306 0.001343 -1.538744 H 2.677935 0.881619 -0.026218 H 4.645555 -0.644727 -0.314791 H 3.686977 -1.129856 1.081605 H 3.560609 -2.030017 -0.427892 H -2.289984 1.862852 -0.822359 H -0.874895 2.951587 -1.291623 H -1.818271 3.298073 0.243190 Rotational constants (GHz): 1.2495800 0.7804700 0.5544900 Vibrational harmonic frequencies (cm-1): i473.7740 28.3098 55.2760 77.8672 91.7742 115.7313 138.4922 154.0887 189.7628 243.4417 250.1837 268.0795 326.0147 378.8791 412.2061 443.7574 502.5698 598.6533 618.0647 681.9877 745.5737 777.8150 820.1740 874.4022 890.5722 928.6647 933.5874 983.2963 1020.6021 1047.9602 1075.6236 1113.3126 1149.5696 1164.3178 1251.7355 1297.9640 1324.5892 1348.0320 1356.7716 1388.6845 1400.3025 1411.9534 1416.5043 1424.6512 1437.8096 1487.1262 1499.2785 1504.6318 1514.7712 1612.7992 1757.3305 2997.8643 3055.6850 3060.5559 3063.1760 3102.5668 3107.9093 3113.9237 3125.1796 3135.3596 3139.2528 3278.1244 3286.5085 Zero-point correction (Hartree): 0.184535 3-ONO2-2-hexoxyl_ts2.RStmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25097648 Electronic state : 2-A Cartesian coordinates (Angs): C -0.344637 1.389932 -0.345954 C -0.051713 0.477000 0.851554 O -1.270848 2.190277 -0.218026 C 1.333942 2.663012 -0.253845 H 0.005512 1.084058 -1.338379 C -1.221944 -0.409874 1.280736 O 1.228079 -0.209074 0.831947 H 0.129583 1.154094 1.686572 N 1.508600 -1.065023 -0.210219 O 2.519621 -1.672552 -0.052637 O 0.751981 -1.094925 -1.140865 C -1.781214 -1.473927 0.338239 H -0.919951 -0.877125 2.220019 H -2.019965 0.296423 1.521859 C -2.396679 -0.925370 -0.943405 H -1.023685 -2.220893 0.102679 H -2.553962 -1.999933 0.902629 H -2.932814 -1.709903 -1.475741 H -3.099036 -0.120011 -0.724234 H -1.639285 -0.532003 -1.618534 H 2.144234 1.948128 -0.287150 H 1.140115 3.144754 0.693182 H 1.151867 3.253129 -1.138671 Rotational constants (GHz): 1.1771900 1.0317100 0.6949900 Vibrational harmonic frequencies (cm-1): i485.0533 22.9762 44.5750 81.6792 120.0358 134.4778 152.2547 186.7789 199.3018 240.6120 251.1232 299.0532 355.1080 392.7913 404.3580 429.6184 590.2897 606.2076 616.5229 674.2171 765.8510 787.7640 816.4897 818.1100 880.9840 907.6346 937.5273 963.2813 1027.3620 1046.5463 1057.5202 1124.3004 1126.4219 1179.5264 1279.4897 1281.0547 1339.2233 1358.7231 1378.9099 1395.9006 1406.3986 1416.7396 1423.2120 1424.1446 1437.1668 1470.5322 1494.4445 1505.2425 1518.7365 1599.0837 1754.1422 3043.2984 3060.7683 3068.7792 3069.7176 3100.9798 3105.9103 3114.5831 3115.5286 3135.6612 3154.2618 3277.0919 3287.6064 Zero-point correction (Hartree): 0.185121 3-ONO2-2-hexoxyl_ts2.RStmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25191783 Electronic state : 2-A Cartesian coordinates (Angs): C 0.380873 1.403283 -0.405365 C 0.169233 0.432666 0.757278 O -0.195276 2.488744 -0.361497 C 2.385490 2.003025 -0.048329 H 0.719440 0.977455 -1.361183 C -1.268528 -0.119048 0.871711 O 1.183522 -0.601938 0.817209 H 0.412903 0.983697 1.663446 N 1.156501 -1.556345 -0.176979 O 1.973492 -2.409025 -0.029458 O 0.348666 -1.430111 -1.055881 C -2.219841 0.181932 -0.283325 H -1.195285 -1.199514 1.008064 H -1.704278 0.271954 1.791684 C -3.554668 -0.522397 -0.079313 H -2.373449 1.258381 -0.355068 H -1.772164 -0.138013 -1.224554 H -4.249446 -0.289592 -0.884616 H -3.424788 -1.605077 -0.050208 H -4.017781 -0.217018 0.860289 H 2.258633 2.466604 0.918878 H 2.503985 2.669554 -0.888488 H 2.908133 1.057869 -0.078311 Rotational constants (GHz): 1.1911600 0.9129400 0.5944200 Vibrational harmonic frequencies (cm-1): i466.3406 23.6374 57.0203 77.8527 102.5176 117.9166 122.2558 166.3969 214.1766 219.9506 249.2986 280.0272 347.4237 358.5001 409.4458 436.2766 578.2795 595.1276 618.4482 666.9631 733.4880 781.6946 819.9793 842.6391 889.2038 920.6710 933.3806 974.5136 1020.7304 1061.3917 1068.4194 1132.0764 1144.9336 1154.1308 1276.3981 1290.6065 1330.3183 1344.3366 1352.4068 1384.9987 1404.8655 1413.9695 1415.7042 1421.1943 1435.4234 1489.1165 1500.3075 1504.8418 1516.2293 1610.0339 1754.2950 3005.2888 3058.1320 3071.3864 3088.0118 3103.2088 3114.6910 3116.5978 3127.2820 3138.5451 3140.2478 3280.6010 3288.8454 Zero-point correction (Hartree): 0.184752 3-ONO2-2-hexoxyl_ts2.RStmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25569237 Electronic state : 2-A Cartesian coordinates (Angs): C 1.791198 -0.313445 0.460779 C 0.492907 -0.536374 -0.319330 O 2.491087 -1.286251 0.734023 C 2.949922 0.628772 -1.028595 H 1.857802 0.617350 1.043752 C -0.429815 -1.529958 0.378026 O -0.118038 0.712667 -0.727427 H 0.753266 -0.947895 -1.295602 N -0.689481 1.491701 0.259030 O -1.304383 2.412741 -0.176565 O -0.509005 1.179090 1.402661 C -1.710451 -1.863185 -0.386533 H 0.182931 -2.426510 0.482022 H -0.665389 -1.192392 1.386026 C -2.785807 -0.779158 -0.344745 H -1.464614 -2.103819 -1.424110 H -2.118062 -2.776259 0.049458 H -3.731573 -1.163151 -0.724495 H -2.954563 -0.440906 0.679380 H -2.523787 0.086376 -0.951146 H 2.265608 1.401961 -1.348863 H 3.098743 -0.209867 -1.692630 H 3.800994 0.927321 -0.436152 Rotational constants (GHz): 1.3470000 0.8849900 0.6511400 Vibrational harmonic frequencies (cm-1): i485.1991 42.1616 51.8758 78.6305 98.9306 133.8523 149.5537 156.7669 207.6312 237.4535 274.1403 295.8021 352.5364 365.3067 434.4136 479.2374 507.4276 601.1780 618.6357 665.8157 749.2218 777.5888 818.6137 854.2439 891.4138 909.5896 932.4598 963.6753 1016.7260 1056.7505 1081.7123 1116.9707 1130.6459 1155.5383 1251.3374 1294.0880 1315.5109 1350.6022 1376.8528 1386.2610 1398.1118 1409.4410 1420.2085 1425.2255 1438.0650 1492.1046 1492.3126 1506.7118 1525.8329 1611.4042 1755.2397 3001.5657 3054.5288 3063.8124 3085.9660 3095.6403 3098.5328 3113.4917 3130.1344 3138.6554 3145.7688 3277.1706 3286.4919 Zero-point correction (Hartree): 0.184868 3-ONO2-2-hexoxyl_ts2.RStmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25700533 Electronic state : 2-A Cartesian coordinates (Angs): C -1.681872 -0.524235 -0.466839 C -0.277888 -0.551924 0.133876 O -2.187602 -1.587537 -0.820398 C -2.814762 -0.079079 1.259777 H -2.016058 0.434638 -0.890950 C 0.743619 -1.131718 -0.842779 O 0.107897 0.711885 0.727452 H -0.306502 -1.180404 1.023773 N 0.377626 1.758909 -0.131523 O 0.836557 2.707421 0.421535 O 0.120943 1.614973 -1.294334 C 2.185078 -0.994977 -0.359845 H 0.476352 -2.185455 -0.939898 H 0.625161 -0.680910 -1.825338 C 2.430972 -1.616972 1.009942 H 2.830178 -1.468750 -1.100518 H 2.472262 0.058997 -0.340822 H 3.490796 -1.604243 1.258699 H 1.905928 -1.072836 1.795343 H 2.094328 -2.654993 1.031921 H -2.285276 0.788918 1.626671 H -2.683442 -1.005790 1.798561 H -3.780344 0.077963 0.804395 Rotational constants (GHz): 1.1323200 0.9389100 0.6661600 Vibrational harmonic frequencies (cm-1): i478.1209 39.2844 51.6544 61.7271 105.0529 125.9280 143.4966 148.4761 218.8037 230.8668 243.9925 300.2164 352.9736 389.3711 430.9798 476.3555 513.0817 601.5146 619.6387 675.2982 756.0769 777.6888 821.2829 861.8388 883.5209 906.8769 931.5194 965.2635 1018.3606 1044.7415 1081.5701 1113.0113 1147.1884 1156.7469 1246.1837 1281.6936 1323.9275 1349.4753 1376.1453 1388.3197 1390.1266 1411.9743 1419.9664 1424.0143 1438.9459 1491.5753 1496.1549 1506.3978 1516.9186 1612.3746 1754.9153 3000.2053 3058.4796 3064.6662 3083.9595 3100.9263 3112.0965 3114.1371 3128.4111 3139.6363 3143.7066 3278.2620 3286.7701 Zero-point correction (Hartree): 0.184839 3-ONO2-2-hexoxyl_ts2.RStmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25691666 Electronic state : 2-A Cartesian coordinates (Angs): C 1.484750 -0.965991 0.496796 C 0.309550 -0.539545 -0.381952 O 1.639269 -2.163401 0.727765 C 3.088473 -0.586053 -0.825177 H 1.901242 -0.197794 1.165768 C -1.029247 -0.981582 0.200147 O 0.372866 0.856894 -0.762484 H 0.428998 -1.008123 -1.359469 N 0.121414 1.792587 0.221128 O 0.039845 2.901694 -0.202279 O 0.026929 1.409378 1.354029 C -2.223757 -0.453969 -0.584783 H -1.008811 -2.072471 0.169574 H -1.107266 -0.697155 1.248178 C -3.533732 -1.028757 -0.062202 H -2.255372 0.636181 -0.525367 H -2.102150 -0.699378 -1.642838 H -4.386102 -0.639893 -0.616951 H -3.542391 -2.115784 -0.147645 H -3.673660 -0.776659 0.989419 H 2.870299 0.432743 -1.113028 H 2.900730 -1.359821 -1.554800 H 3.917089 -0.751096 -0.153958 Rotational constants (GHz): 1.1588300 0.8680500 0.5870900 Vibrational harmonic frequencies (cm-1): i477.5371 40.1239 52.0224 62.9914 84.1938 113.8304 129.9280 151.2705 207.1962 235.5459 259.7214 277.7730 326.9045 354.4442 422.8221 468.1995 521.9311 598.1687 622.2899 669.3626 738.1767 782.9260 820.7911 870.2101 885.7999 916.9056 935.0540 967.6755 1015.4608 1062.4417 1089.3459 1109.2273 1148.2094 1160.6920 1255.3533 1286.8868 1325.4078 1342.6478 1360.7139 1382.1955 1404.0304 1412.7673 1416.9100 1424.1624 1437.9846 1489.2971 1496.7601 1504.6196 1512.0661 1612.3693 1755.3270 2996.1509 3053.1046 3063.0077 3082.3216 3087.6022 3101.0300 3113.8175 3128.8977 3137.0518 3140.3343 3278.3190 3285.7520 Zero-point correction (Hartree): 0.184505 3-ONO2-2-hexoxyl_ts2.RStpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25855469 Electronic state : 2-A Cartesian coordinates (Angs): C -0.430295 1.341108 -0.532704 C -0.237042 -0.129189 -0.184645 O -1.313013 1.990296 0.023685 C 1.310254 2.238608 0.299053 H -0.053374 1.625718 -1.531942 C -1.309266 -0.982766 -0.861945 O 1.017734 -0.583785 -0.733362 H -0.244844 -0.265279 0.892021 N 2.065791 -0.767596 0.153182 O 3.094266 -1.002922 -0.398433 O 1.844256 -0.686271 1.327297 C -2.735485 -0.682954 -0.405606 H -1.220692 -0.852848 -1.942962 H -1.062907 -2.024315 -0.644137 C -2.933081 -0.819488 1.099554 H -3.023889 0.320139 -0.719586 H -3.394174 -1.377445 -0.928994 H -3.989391 -0.761600 1.357089 H -2.552453 -1.776752 1.461472 H -2.421922 -0.020242 1.635251 H 2.095752 1.822864 -0.318097 H 1.230770 1.885737 1.316288 H 1.040127 3.266738 0.115577 Rotational constants (GHz): 1.5567500 0.7268300 0.5977700 Vibrational harmonic frequencies (cm-1): i449.0596 45.9762 57.1196 63.0300 81.8256 114.9845 179.7582 199.0048 208.8930 237.6406 271.9013 301.7049 347.5943 369.0226 434.6112 449.1288 484.5670 580.3508 608.6184 692.7939 745.3193 763.7125 815.2827 868.0137 886.9348 911.1831 951.7638 998.5248 1016.1230 1043.3784 1052.8402 1109.2584 1149.4935 1161.2716 1238.8565 1294.1297 1332.0225 1337.0973 1369.0173 1376.9720 1384.8248 1414.8371 1417.5605 1431.7919 1442.3513 1490.2737 1493.3354 1503.3180 1519.1043 1620.1235 1757.6665 2950.0818 3057.4118 3058.2699 3075.0089 3099.3667 3112.5910 3113.2692 3131.3908 3142.0352 3172.1926 3272.9281 3292.6097 Zero-point correction (Hartree): 0.184764 3-ONO2-2-hexoxyl_ts2.RStpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25830519 Electronic state : 2-A Cartesian coordinates (Angs): C -0.160982 1.440507 -0.453967 C -0.155931 -0.002072 0.039480 O -0.828312 2.289947 0.130852 C 1.807586 2.086909 0.018542 H 0.097619 1.550588 -1.522937 C -1.452726 -0.703325 -0.357031 O 0.902518 -0.717594 -0.632572 H -0.009349 -0.033824 1.115292 N 2.036954 -1.008719 0.105852 O 2.908240 -1.472953 -0.559558 O 2.027557 -0.785751 1.282536 C -2.674613 -0.201645 0.403552 H -1.604157 -0.590408 -1.434428 H -1.312114 -1.769879 -0.168770 C -3.926866 -0.971683 0.003909 H -2.497227 -0.309270 1.475983 H -2.814524 0.863410 0.221793 H -4.798273 -0.616044 0.551200 H -4.130567 -0.855587 -1.061298 H -3.814137 -2.037494 0.206513 H 2.410065 1.482812 -0.646917 H 1.831418 1.850027 1.071620 H 1.683743 3.125365 -0.245991 Rotational constants (GHz): 1.5463900 0.6645100 0.5172900 Vibrational harmonic frequencies (cm-1): i452.9354 47.2157 59.0940 62.8633 73.0492 104.5598 141.5490 198.7941 217.5696 243.1713 250.2367 277.0315 336.7034 359.2270 395.5542 447.4315 511.5589 585.3033 615.2764 692.0721 744.2575 749.0772 814.6615 864.0503 896.9698 924.5931 954.3297 1011.5366 1016.1993 1048.7874 1067.2022 1102.2981 1151.3532 1165.3228 1244.3284 1296.1956 1318.8031 1337.8141 1348.2160 1374.0788 1395.5651 1414.1771 1416.3707 1434.0010 1443.7095 1489.6973 1498.0235 1505.3783 1514.8608 1621.3077 1757.4984 2952.3726 3049.3627 3060.4405 3068.1746 3092.3087 3112.6084 3113.4337 3133.9015 3140.6627 3157.9441 3272.7266 3292.1669 Zero-point correction (Hartree): 0.184497 3-ONO2-2-hexoxyl_ts2.RStppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25537894 Electronic state : 2-A Cartesian coordinates (Angs): C -0.264941 1.232535 -0.509505 C -0.093021 0.204362 0.631202 O -1.315428 1.851101 -0.660907 C 0.943323 2.842581 0.149641 H 0.430203 1.080900 -1.354120 C -1.417094 -0.230443 1.251090 O 0.514471 -0.991670 0.087884 H 0.568577 0.598195 1.398472 N 1.878590 -0.954999 -0.098572 O 2.318298 -1.964676 -0.546645 O 2.462317 0.051952 0.202261 C -2.193733 -1.301921 0.482007 H -1.216690 -0.595154 2.258415 H -2.016874 0.676328 1.339787 C -2.524009 -0.957676 -0.965090 H -1.634035 -2.237016 0.513295 H -3.119702 -1.479216 1.031157 H -3.133551 -1.744035 -1.408501 H -3.065445 -0.015514 -1.036864 H -1.620384 -0.866026 -1.569331 H 1.897322 2.347179 0.249099 H 0.411101 3.094470 1.055449 H 0.808931 3.514599 -0.683674 Rotational constants (GHz): 1.2542200 0.9105700 0.6222500 Vibrational harmonic frequencies (cm-1): i494.2005 44.0840 68.6870 80.0320 100.2345 143.9450 154.0172 177.1571 222.0526 240.2837 282.2160 293.5861 321.4217 362.9674 427.8052 476.2012 597.2045 609.1268 633.0232 675.0313 750.0962 806.0408 816.8100 820.8098 868.4772 896.0630 951.0390 968.7833 1018.2405 1030.8110 1051.6127 1109.6778 1125.0186 1174.0955 1267.9352 1292.4871 1337.2927 1351.8414 1377.7606 1386.7169 1395.4613 1419.6942 1423.2429 1429.9205 1438.6792 1477.7180 1493.7792 1504.1811 1508.9330 1606.2551 1754.3734 2959.3461 3064.7881 3071.3708 3080.7502 3104.2902 3118.0649 3125.1188 3131.5821 3133.7715 3146.6126 3280.3651 3294.6020 Zero-point correction (Hartree): 0.185155 3-ONO2-2-hexoxyl_ts2.RStppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25705623 Electronic state : 2-A Cartesian coordinates (Angs): C -0.530432 1.435706 -0.339998 C -0.219611 0.268626 0.591498 O -1.039340 2.453795 0.119972 C 1.423003 2.109317 -0.831253 H -0.647746 1.165351 -1.404638 C -1.508265 -0.336207 1.149750 O 0.482928 -0.749180 -0.154049 H 0.406334 0.609896 1.409770 N 1.831117 -0.915777 0.122470 O 2.349769 -1.704494 -0.602734 O 2.316630 -0.287775 1.019305 C -2.618170 -0.614647 0.137516 H -1.235955 -1.251594 1.679424 H -1.872608 0.375454 1.891586 C -2.250766 -1.605582 -0.961479 H -3.475437 -0.996088 0.694102 H -2.945314 0.328923 -0.304775 H -3.123168 -1.844737 -1.567970 H -1.481825 -1.209857 -1.624180 H -1.865674 -2.534396 -0.539058 H 1.806900 1.275376 -1.403711 H 1.822289 2.258934 0.160556 H 1.139927 2.991126 -1.384553 Rotational constants (GHz): 1.2836800 0.8743700 0.6298300 Vibrational harmonic frequencies (cm-1): i451.6214 51.3779 59.4386 68.0453 71.3128 118.8942 161.3338 187.0920 215.3655 237.4420 272.2359 307.5980 340.9632 371.7752 410.5308 445.3514 577.8558 585.6729 609.2228 655.3320 728.5393 801.1583 814.3183 839.3980 881.2123 908.1252 951.5673 991.0902 1023.7754 1032.0485 1049.3278 1124.6745 1133.2489 1155.0154 1258.9407 1290.3183 1318.3416 1346.7344 1368.4859 1383.7118 1403.2781 1412.6494 1425.0319 1428.4460 1440.4876 1468.2643 1496.4104 1506.8243 1512.8092 1623.0943 1758.4643 2957.8153 3063.3422 3066.4767 3067.7011 3097.8432 3111.6858 3117.8658 3134.7617 3141.1456 3162.4456 3271.8433 3291.0433 Zero-point correction (Hartree): 0.184774 3-ONO2-2-hexoxyl_ts2.RStppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25867737 Electronic state : 2-A Cartesian coordinates (Angs): C -0.110207 1.544434 -0.326408 C -0.096711 0.236640 0.460905 O -0.552367 2.560783 0.201642 C 1.961991 1.979088 -0.444100 H -0.091110 1.428529 -1.424172 C -1.518124 -0.229375 0.753217 O 0.538636 -0.778772 -0.344931 H 0.453868 0.368001 1.386852 N 1.800053 -1.198161 0.042868 O 2.282344 -1.966108 -0.728197 O 2.257274 -0.773182 1.065277 C -2.381345 -0.443920 -0.485774 H -1.458397 -1.152812 1.333459 H -1.967808 0.532088 1.393494 C -3.763688 -0.964097 -0.114508 H -2.480993 0.499161 -1.027719 H -1.887638 -1.147258 -1.158419 H -4.383514 -1.109472 -0.997746 H -3.691390 -1.919934 0.405857 H -4.277155 -0.263720 0.545262 H 2.321566 1.174498 -1.071612 H 2.219707 1.945598 0.603716 H 1.883906 2.954053 -0.899360 Rotational constants (GHz): 1.3384000 0.7499700 0.5415000 Vibrational harmonic frequencies (cm-1): i458.1630 48.9102 55.9962 61.3642 86.3511 91.4770 136.8304 185.8630 221.9599 243.3340 259.7287 275.9605 310.3573 358.0405 405.5590 448.3264 578.4276 605.4089 615.0476 661.8317 735.6942 764.7893 813.9423 873.1836 874.7068 910.4293 952.1204 999.1898 1026.0739 1031.9087 1062.6374 1113.3772 1138.3709 1169.9362 1267.0525 1289.5727 1329.0019 1342.9798 1346.2336 1374.6485 1408.6430 1416.7502 1417.0119 1427.2151 1441.2161 1472.0020 1498.0787 1504.7974 1512.5392 1622.6268 1757.4836 2962.7924 3057.1916 3060.4894 3068.4324 3093.1661 3112.9046 3114.3181 3130.1468 3139.9109 3166.3629 3272.6784 3292.6652 Zero-point correction (Hartree): 0.184568 3-ONO2-2-hexoxyl_ts2.RStptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25811843 Electronic state : 2-A Cartesian coordinates (Angs): C -1.558145 -1.154666 -0.393615 C -0.175797 -0.649135 0.012306 O -2.045244 -2.122278 0.182634 C -2.805281 0.423103 0.293010 H -1.864098 -0.881808 -1.419359 C 0.889169 -1.664890 -0.388938 O 0.091221 0.566751 -0.721020 H -0.147030 -0.455366 1.081388 N 0.083317 1.754735 -0.016508 O 0.254323 2.702731 -0.716133 O -0.077059 1.717304 1.170978 C 2.226539 -1.492190 0.327540 H 0.480164 -2.650360 -0.163875 H 1.022510 -1.607476 -1.472350 C 2.882031 -0.126130 0.151732 H 2.082177 -1.692518 1.391638 H 2.900665 -2.266689 -0.041318 H 3.896475 -0.136134 0.547512 H 2.930231 0.158663 -0.899707 H 2.338659 0.651874 0.688673 H -2.515173 1.236625 -0.358354 H -2.488440 0.472741 1.323819 H -3.756378 -0.045317 0.093604 Rotational constants (GHz): 1.1471800 1.0215300 0.6140400 Vibrational harmonic frequencies (cm-1): i451.4272 43.6359 47.6669 63.8589 84.7501 126.3422 157.1074 192.0270 227.3211 236.2707 280.6393 305.9851 334.0963 358.3021 434.2065 471.2864 505.3595 583.1892 614.5440 661.5380 730.9454 784.3231 812.6409 861.8511 883.7565 912.0175 957.4727 993.9748 1020.3369 1037.9777 1075.5752 1109.5957 1129.7228 1160.7060 1255.3790 1280.9460 1316.5378 1332.4375 1370.8963 1381.5777 1393.2108 1412.0913 1420.2954 1427.2475 1443.7688 1476.7721 1492.8721 1503.2026 1516.3658 1623.6775 1754.4715 2958.1991 3058.2665 3062.6487 3065.1708 3096.6825 3114.0259 3119.0480 3134.4852 3138.3122 3148.7984 3274.5981 3292.6201 Zero-point correction (Hartree): 0.184677 3-ONO2-2-hexoxyl_ts2.RStptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42287026 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.31620448 T1 diagnostic: 0.022362 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26319735 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29227298 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.27894081 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30359665 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08146944 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06293538 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25986305 Electronic state : 2-A Cartesian coordinates (Angs): C -1.064594 -1.586745 -0.342848 C 0.067425 -0.598695 -0.086740 O -1.095176 -2.646498 0.275821 C -2.720428 -0.555537 0.492368 H -1.550237 -1.482726 -1.329862 C 1.367909 -1.162378 -0.645872 O -0.206579 0.622758 -0.804298 H 0.152116 -0.396073 0.975999 N -0.570447 1.730560 -0.059307 O -0.869541 2.660620 -0.739302 O -0.544824 1.651644 1.136207 C 2.565295 -0.235011 -0.458294 H 1.531686 -2.111931 -0.132698 H 1.225640 -1.387478 -1.705445 C 2.844676 0.109300 1.000615 H 3.438039 -0.724615 -0.892136 H 2.408669 0.679086 -1.033318 H 3.773852 0.668803 1.095429 H 2.051754 0.721249 1.432038 H 2.934597 -0.795465 1.604138 H -2.813703 0.290682 -0.175302 H -2.339201 -0.368461 1.484978 H -3.452818 -1.340792 0.388530 Rotational constants (GHz): 1.0843500 1.0113200 0.6283300 Vibrational harmonic frequencies (cm-1): i455.5324 42.6391 46.2967 68.4177 78.3725 118.1347 152.3661 191.5711 223.9493 238.5096 244.8482 291.0344 350.1557 385.0113 437.6706 469.7976 507.8837 586.5003 615.2335 661.6277 741.6104 765.8419 813.5939 871.4757 881.7282 913.0970 953.9860 995.1700 1024.3525 1035.4294 1075.6158 1102.3520 1143.9005 1161.3255 1247.4798 1278.7191 1321.2093 1332.2547 1366.3494 1380.4546 1390.4064 1411.6650 1422.0258 1428.5691 1443.9894 1481.0363 1497.4168 1506.8202 1515.7883 1622.0207 1755.2069 2954.1159 3059.4828 3062.1500 3071.3407 3099.5744 3111.5893 3112.4844 3129.5443 3138.1989 3171.3431 3272.1078 3289.8684 Zero-point correction (Hartree): 0.184674 3-ONO2-2-hexoxyl_ts2.RStptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42279648 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.31644539 T1 diagnostic: 0.022311 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26296832 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29255874 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.27868512 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30385920 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08358576 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06507693 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25976880 Electronic state : 2-A Cartesian coordinates (Angs): C 0.740312 1.721991 -0.399064 C -0.054208 0.509931 0.074080 O 0.615775 2.794093 0.185629 C 2.707461 1.150603 0.153111 H 1.065888 1.676629 -1.453693 C -1.533921 0.703378 -0.222182 O 0.384031 -0.644695 -0.672826 H 0.105846 0.347971 1.136117 N 1.086298 -1.619183 0.014837 O 1.474110 -2.490357 -0.697824 O 1.224257 -1.499173 1.198652 C -2.395365 -0.435959 0.307139 H -1.824613 1.650194 0.236834 H -1.670396 0.812642 -1.301789 C -3.872285 -0.214459 0.008450 H -2.066789 -1.376669 -0.138573 H -2.242643 -0.527539 1.385218 H -4.480738 -1.031671 0.392443 H -4.226285 0.711507 0.462786 H -4.043764 -0.144674 -1.066264 H 2.887868 0.318634 -0.514488 H 2.547473 0.926836 1.197288 H 3.206723 2.078573 -0.077977 Rotational constants (GHz): 1.1645900 0.8350200 0.5414600 Vibrational harmonic frequencies (cm-1): i456.2415 37.0837 48.6671 55.1510 75.6263 110.6093 119.7834 149.0607 213.4305 242.3167 253.6714 267.0792 314.8509 350.6809 427.3125 474.9282 517.6764 580.2501 612.8590 660.8928 731.8663 761.2251 813.7338 872.2132 893.8778 922.0511 955.0538 1005.1662 1021.2992 1053.3747 1083.2638 1095.0560 1148.1301 1168.0338 1254.7360 1283.9005 1327.0071 1333.8186 1352.4764 1370.7071 1406.2006 1412.9467 1416.5054 1425.6070 1437.2970 1481.1292 1496.9940 1505.2553 1511.8885 1622.0508 1757.4579 2957.7099 3051.8724 3060.2246 3063.7942 3089.4705 3111.3632 3112.7934 3130.8940 3138.9483 3157.4750 3271.6036 3290.6252 Zero-point correction (Hartree): 0.184233 3-ONO2-2-hexoxyl_ts2.RSttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25915199 Electronic state : 2-A Cartesian coordinates (Angs): C -0.744640 1.487860 -0.463489 C -0.136937 0.135264 -0.117735 O -1.855171 1.778726 -0.025871 C 0.496544 2.788217 0.679650 H -0.351302 1.955273 -1.383023 C -0.822740 -0.977268 -0.907518 O 1.249231 0.222957 -0.512736 H -0.200881 -0.031514 0.954373 N 2.098922 -0.689415 0.081774 O 3.216520 -0.613874 -0.321425 O 1.643007 -1.422393 0.913271 C -2.283337 -1.212423 -0.526872 H -0.738115 -0.738444 -1.970455 H -0.253668 -1.892718 -0.733565 C -2.480142 -1.509980 0.955599 H -2.884816 -0.348038 -0.807539 H -2.641519 -2.053249 -1.122407 H -3.492354 -1.861620 1.148465 H -1.785042 -2.279018 1.298347 H -2.326063 -0.615390 1.558422 H 1.449890 2.641850 0.194052 H 0.357875 2.342928 1.654038 H -0.027637 3.712500 0.493166 Rotational constants (GHz): 1.3023800 0.8218500 0.5848900 Vibrational harmonic frequencies (cm-1): i441.5260 48.9136 49.3903 66.7363 76.2269 107.3621 130.9577 172.3672 212.7665 227.8367 267.2855 302.3554 348.6171 365.8526 445.6197 454.0312 464.5094 578.1258 602.3519 711.9613 750.5354 755.6908 817.8861 865.9445 885.8772 908.9080 958.2032 986.6907 1012.6923 1033.8365 1077.8162 1113.4128 1136.9520 1166.5998 1240.3111 1292.7840 1328.9588 1345.8992 1372.8121 1383.1940 1387.4094 1417.0360 1417.8625 1425.6312 1435.0926 1486.7824 1492.7000 1502.0634 1518.7147 1623.1137 1756.8007 2963.2138 3058.2076 3059.2457 3075.7851 3101.1010 3114.3904 3117.9275 3132.0086 3140.3017 3150.7619 3282.0292 3292.2680 Zero-point correction (Hartree): 0.184574 3-ONO2-2-hexoxyl_ts2.RSttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25921987 Electronic state : 2-A Cartesian coordinates (Angs): C -0.186424 1.709473 -0.409220 C 0.005333 0.273860 0.067330 O -1.050837 2.412847 0.106383 C 1.580549 2.622669 0.346837 H 0.174309 1.905068 -1.434208 C -1.145105 -0.602191 -0.419985 O 1.248001 -0.153806 -0.529835 H 0.089342 0.251441 1.152140 N 1.834569 -1.262961 0.047504 O 2.820099 -1.615813 -0.519448 O 1.316739 -1.726233 1.024117 C -2.428453 -0.402255 0.377296 H -1.318558 -0.396710 -1.480463 H -0.830725 -1.644751 -0.342559 C -3.548526 -1.295801 -0.139405 H -2.228673 -0.626463 1.427713 H -2.729808 0.644153 0.334239 H -4.460057 -1.159175 0.440146 H -3.777401 -1.068064 -1.181207 H -3.268138 -2.348359 -0.082406 H 2.339211 2.098394 -0.215046 H 1.468384 2.371898 1.391534 H 1.363873 3.642811 0.070726 Rotational constants (GHz): 1.1782600 0.8006000 0.5207600 Vibrational harmonic frequencies (cm-1): i444.8889 42.1789 62.3135 64.6442 76.5341 88.9380 113.7764 155.2802 208.7346 221.9621 248.0315 267.1009 350.0845 371.6450 390.8290 458.5334 492.7330 574.6917 604.9872 702.7202 746.9161 751.6917 818.8678 863.7061 895.9973 925.9882 958.6974 1004.8843 1010.9780 1040.0478 1080.6913 1110.4992 1145.8727 1164.3228 1244.0616 1298.8265 1315.3977 1346.5517 1357.5325 1376.9951 1398.3177 1415.4430 1418.3707 1425.4529 1434.9358 1487.9690 1499.0477 1505.8327 1514.7081 1624.1195 1758.1097 2964.5147 3048.5913 3059.6243 3066.9202 3095.7180 3113.1158 3116.4271 3130.0047 3133.2184 3139.9601 3281.3224 3289.6530 Zero-point correction (Hartree): 0.184248 3-ONO2-2-hexoxyl_ts2.RSttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25844482 Electronic state : 2-A Cartesian coordinates (Angs): C 1.589107 -0.661611 -0.203135 C 0.292519 -0.262162 0.511132 O 2.655057 -0.601814 0.402700 C 1.290668 -2.741523 -0.357156 H 1.552664 -0.636549 -1.303995 C 0.367793 1.135051 1.127048 O -0.716537 -0.370306 -0.515233 H 0.084008 -0.993541 1.290214 N -2.023057 -0.385121 -0.069253 O -2.818681 -0.386739 -0.954987 O -2.208322 -0.403792 1.114613 C 0.152761 2.285549 0.147167 H -0.365293 1.198281 1.929404 H 1.357648 1.203067 1.582649 C 1.129446 2.307664 -1.022714 H -0.871093 2.259657 -0.232585 H 0.240369 3.213519 0.713626 H 1.041429 3.237388 -1.582771 H 2.160216 2.214829 -0.677182 H 0.931578 1.492255 -1.718849 H 0.314331 -2.753877 -0.821278 H 1.353210 -3.008830 0.687279 H 2.136441 -3.006947 -0.972541 Rotational constants (GHz): 1.2341600 0.8981600 0.6424700 Vibrational harmonic frequencies (cm-1): i480.0420 43.7952 54.3546 71.7837 91.7827 117.6194 162.3129 175.6845 204.9420 241.8664 259.3680 308.5794 347.9004 381.4271 404.3614 468.1376 596.3493 606.1162 616.7607 708.6397 752.1639 786.8131 820.5512 827.5883 891.9969 906.5203 954.2459 970.9709 1012.5083 1028.4889 1062.5208 1114.1517 1135.3781 1175.5554 1253.7340 1283.3257 1326.3279 1338.6835 1367.4462 1388.2732 1390.2720 1417.4857 1423.1489 1425.5697 1438.6319 1489.5868 1495.8683 1504.8135 1518.4079 1619.1076 1757.4639 2982.5472 3060.8672 3065.2460 3080.0680 3099.4138 3113.0055 3115.1572 3131.4742 3134.1997 3137.5097 3277.6373 3285.8320 Zero-point correction (Hartree): 0.185038 3-ONO2-2-hexoxyl_ts2.RSttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25805523 Electronic state : 2-A Cartesian coordinates (Angs): C 1.665233 -0.538865 -0.245863 C 0.381916 -0.225838 0.518718 O 2.733936 -0.545442 0.356313 C 1.377244 -2.612594 -0.636738 H 1.620117 -0.370104 -1.335652 C 0.422650 1.192081 1.083677 O -0.678611 -0.404870 -0.445513 H 0.253933 -0.946191 1.323698 N -1.946564 -0.552703 0.078803 O -2.792867 -0.595327 -0.757888 O -2.056311 -0.629960 1.269766 C 0.843140 2.291482 0.108907 H -0.557295 1.414399 1.509588 H 1.130398 1.156823 1.913105 C -0.079281 2.473052 -1.092905 H 0.880286 3.223791 0.674135 H 1.864970 2.106300 -0.229031 H 0.189496 3.369876 -1.649319 H -0.028742 1.628080 -1.778057 H -1.119384 2.573915 -0.776996 H 0.439573 -2.578383 -1.172210 H 1.364300 -2.978411 0.379195 H 2.273708 -2.802284 -1.206276 Rotational constants (GHz): 1.1934900 0.9101600 0.6443600 Vibrational harmonic frequencies (cm-1): i441.1594 37.6345 54.9640 60.9065 79.4478 128.7327 142.2632 175.2224 190.5769 224.7586 271.1221 312.9706 331.6707 360.8224 397.1704 459.8037 580.9211 592.8929 604.2382 667.7995 748.9487 791.0287 814.8115 832.0717 883.9832 899.8681 958.6471 969.4323 1010.2795 1019.5277 1063.7185 1118.1922 1138.0114 1159.8281 1257.2541 1289.8292 1315.7732 1351.6246 1370.2437 1383.8327 1400.4769 1415.1818 1424.7338 1425.8676 1436.4931 1474.4466 1496.7686 1506.5396 1511.7566 1628.8868 1755.5186 2965.6664 3059.7609 3066.7644 3074.4550 3098.4255 3117.6793 3120.2690 3128.6945 3131.1845 3142.5871 3283.9237 3290.1818 Zero-point correction (Hartree): 0.184548 3-ONO2-2-hexoxyl_ts2.RSttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42258213 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.31649386 T1 diagnostic: 0.022752 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26200484 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29218692 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.27833219 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30402189 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08466302 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06555104 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25963624 Electronic state : 2-A Cartesian coordinates (Angs): C 0.002710 1.771025 -0.274383 C 0.114563 0.409541 0.410206 O -0.551340 2.693828 0.314480 C 2.037518 2.380384 -0.222920 H 0.082371 1.756077 -1.374391 C -1.266393 -0.165245 0.695428 O 0.851111 -0.410757 -0.522918 H 0.686243 0.509809 1.330102 N 1.444357 -1.539070 0.009776 O 1.983191 -2.212036 -0.811310 O 1.366090 -1.708391 1.193448 C -2.138581 -0.337139 -0.544237 H -1.146560 -1.119836 1.210699 H -1.745240 0.521871 1.396019 C -3.483063 -0.961173 -0.194073 H -2.300030 0.635113 -1.015158 H -1.619972 -0.960262 -1.275249 H -4.107952 -1.079261 -1.077846 H -3.348322 -1.945342 0.256241 H -4.024158 -0.339632 0.520161 H 2.497251 1.544137 -0.729803 H 2.169060 2.455896 0.846220 H 1.953862 3.309414 -0.765146 Rotational constants (GHz): 1.0501000 0.9057500 0.5567300 Vibrational harmonic frequencies (cm-1): i448.6647 46.4921 51.0923 62.5803 76.2065 90.8519 140.4379 161.7438 189.3409 220.8618 244.3576 274.2912 332.9191 352.2790 390.3500 465.6635 581.0402 601.5407 624.2253 677.3059 742.3924 757.1669 818.9370 865.3650 876.9079 904.2611 956.8815 982.2163 1014.4680 1017.8428 1066.6114 1129.5011 1135.1834 1168.6058 1262.1585 1292.5290 1323.5237 1341.7562 1351.1529 1376.7290 1406.1366 1415.6528 1421.0742 1425.1934 1437.0150 1481.1477 1496.4455 1504.5226 1511.9770 1627.7544 1757.4144 2973.2087 3057.6406 3061.8074 3074.1748 3091.5342 3115.5560 3118.3189 3130.5773 3133.1737 3139.8492 3282.1558 3286.7815 Zero-point correction (Hartree): 0.184342 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.3-ONO2-2-hexoxyl.15Hshift.SRddpp 8.535e+42 0.00 0.00 8.535e+42 32.1 TS.3-ONO2-2-hexoxyl.15Hshift.SRdupp 7.957e+42 0.17 0.17 5.940e+42 22.3 TS.3-ONO2-2-hexoxyl.15Hshift.SRuutm 6.600e+42 0.35 0.35 3.650e+42 13.7 TS.3-ONO2-2-hexoxyl.15Hshift.SRddtt 7.780e+42 0.78 0.78 2.100e+42 7.9 TS.3-ONO2-2-hexoxyl.15Hshift.SRuupp 7.744e+42 0.87 0.87 1.795e+42 6.75 TS.3-ONO2-2-hexoxyl.15Hshift.SRudtt 5.499e+42 0.67 0.67 1.777e+42 6.69 TS.3-ONO2-2-hexoxyl.15Hshift.SRdutt 7.353e+42 0.90 0.90 1.611e+42 6.06 TS.3-ONO2-2-hexoxyl.15Hshift.SRudpp 5.921e+42 1.04 1.04 1.024e+42 3.85 TS.3-ONO2-2-hexoxyl.15Hshift.SRddmt 7.691e+42 2.59 2.59 9.623e+40 0.362 TS.3-ONO2-2-hexoxyl.15Hshift.SRdumm 5.953e+42 2.83 2.83 4.995e+40 0.188 TS.3-ONO2-2-hexoxyl.15Hshift.SRuump 5.606e+42 6.85 6.85 5.284e+37 0.000199 TS.3-ONO2-2-hexoxyl.15Hshift.SRudmm 4.173e+42 7.74 7.74 8.834e+36 3.32e-05 Total 2.658e+43 100 TS.3-ONO2-2-hexoxyl.15Hshift.SRddmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27003790 Electronic state : 2-A Cartesian coordinates (Angs): C -2.342253 -0.572676 -0.439230 C -0.906927 -1.057519 -0.395496 C -0.259200 1.260493 0.332177 O -1.557487 1.718410 0.085026 C 0.000413 0.132716 -0.683326 H -2.241287 0.608414 -0.095078 C 0.695729 2.430097 0.138347 H -0.173638 0.873909 1.350075 O 1.384899 -0.213396 -0.903122 H -0.245898 0.545494 -1.663540 H -0.678143 -1.467926 0.587181 H -0.733136 -1.837392 -1.140723 C -3.311416 -1.264813 0.485131 H -2.713124 -0.465249 -1.458472 H -2.971565 -1.204893 1.519017 H -3.391487 -2.324066 0.224738 H -4.306243 -0.828427 0.422287 N 2.098061 -0.723493 0.160000 O 3.205683 -1.044568 -0.133952 O 1.557670 -0.780355 1.230215 H 0.410114 3.245935 0.798312 H 0.658984 2.780624 -0.892486 H 1.714789 2.127509 0.377721 Rotational constants (GHz): 1.6292500 0.7548300 0.5944300 Vibrational harmonic frequencies (cm-1): i1332.9480 54.7242 66.4272 86.3519 127.4126 175.0135 201.6361 221.2904 229.3299 267.1531 326.0101 379.6214 405.4567 423.8527 438.9142 519.3708 622.2670 688.2242 779.9959 785.3702 820.6826 846.8319 921.2202 929.0414 942.0260 951.1724 1019.6746 1044.8977 1084.4476 1111.1913 1132.8435 1145.4050 1167.8077 1190.1445 1237.8265 1280.7279 1317.2878 1330.0262 1370.2830 1371.9333 1385.4423 1393.9417 1399.9241 1410.3558 1419.9651 1481.3010 1488.4935 1490.6565 1496.6807 1501.4652 1564.4450 1754.1467 3045.3622 3062.0289 3068.8155 3071.8753 3093.7413 3101.4151 3114.3523 3130.1349 3148.6702 3149.2518 3160.8599 Zero-point correction (Hartree): 0.184411 TS.3-ONO2-2-hexoxyl.15Hshift.SRddpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43693720 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32937322 T1 diagnostic: 0.021801 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27882312 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30877822 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28860930 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31553300 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07752766 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06553465 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27405330 Electronic state : 2-A Cartesian coordinates (Angs): C 2.129930 -0.937466 0.372238 C 0.746193 -1.046065 -0.225870 C 0.640315 1.455054 -0.295628 O 1.881661 1.520661 0.334450 C -0.073314 0.174612 0.165684 H 2.322128 0.272812 0.356078 C -0.133359 2.710283 0.090695 H 0.747966 1.409663 -1.387710 O -1.344617 0.186721 -0.509101 H -0.234163 0.224177 1.242537 H 0.805772 -1.078034 -1.316682 H 0.244334 -1.955580 0.110772 C 3.239368 -1.629131 -0.378993 H 2.135462 -1.145132 1.442183 H 3.292506 -1.274888 -1.408388 H 3.059584 -2.707468 -0.408961 H 4.205840 -1.464642 0.093092 N -2.315488 -0.633826 0.031266 O -2.041842 -1.247971 1.024267 O -3.334845 -0.616656 -0.582773 H 0.431052 3.591300 -0.206149 H -0.279676 2.737018 1.170014 H -1.100049 2.721787 -0.409147 Rotational constants (GHz): 1.5099700 0.7289600 0.5386000 Vibrational harmonic frequencies (cm-1): i1265.2951 65.6795 69.1102 86.7713 111.0013 162.6313 199.0691 217.1051 224.5579 250.1635 330.6396 382.8609 414.1249 421.5966 447.9322 517.7839 625.5298 701.7505 746.6775 777.1109 820.2869 853.1639 922.3726 935.0409 957.5089 961.7796 1030.4052 1043.0504 1087.2564 1111.6613 1137.3654 1153.4089 1167.8723 1187.5973 1237.1011 1283.3923 1319.3139 1321.5697 1357.2275 1366.8550 1380.6236 1387.8578 1395.9002 1410.3284 1422.7119 1484.4776 1488.2112 1489.7997 1495.5127 1500.9295 1588.8097 1757.2005 3004.2648 3045.9578 3056.5566 3074.9944 3095.6600 3105.6392 3114.8869 3119.2941 3149.2406 3155.2078 3164.2622 Zero-point correction (Hartree): 0.184292 TS.3-ONO2-2-hexoxyl.15Hshift.SRddtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27290230 Electronic state : 2-A Cartesian coordinates (Angs): C 2.462662 -0.519913 0.493961 C 1.204239 -1.126072 -0.084900 C 0.338666 1.191461 -0.445708 O 1.460338 1.717095 0.192401 C 0.030885 -0.187525 0.158784 H 2.258560 0.685661 0.356657 C -0.802352 2.184711 -0.257135 H 0.520236 1.047149 -1.520195 O -1.099575 -0.773090 -0.511919 H -0.181329 -0.084688 1.221018 H 1.313503 -1.272559 -1.161986 H 0.990904 -2.100666 0.359871 C 3.756118 -0.883090 -0.190317 H 2.504386 -0.609740 1.579281 H 3.721639 -0.625678 -1.248898 H 3.933300 -1.959911 -0.117529 H 4.604860 -0.373570 0.261323 N -2.337783 -0.617091 0.091748 O -3.227798 -1.039173 -0.576472 O -2.384060 -0.109414 1.174996 H -0.512235 3.148246 -0.670169 H -1.028365 2.303880 0.800714 H -1.693533 1.840728 -0.782485 Rotational constants (GHz): 1.9224200 0.6516200 0.5391200 Vibrational harmonic frequencies (cm-1): i1316.2397 60.0736 62.9277 96.1600 98.1814 164.3131 200.7147 234.0532 282.0702 296.7283 302.7146 379.0778 391.8442 411.6635 457.7966 527.8103 622.8795 698.8240 744.4300 778.8372 815.1314 847.7162 918.9569 926.4961 955.3300 958.1491 1034.6794 1058.4362 1075.0173 1111.4211 1138.7514 1150.0406 1173.9670 1184.1495 1238.3049 1281.8333 1313.5012 1325.8073 1352.1360 1358.7974 1381.1399 1391.2147 1398.8270 1411.1346 1419.8599 1486.1188 1488.7270 1489.5157 1495.9807 1506.6637 1578.9049 1760.9526 2994.6688 3045.9546 3057.0076 3073.0094 3095.2511 3107.8137 3116.8186 3139.2723 3148.9369 3149.4978 3165.0785 Zero-point correction (Hartree): 0.184377 TS.3-ONO2-2-hexoxyl.15Hshift.SRdumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26996186 Electronic state : 2-A Cartesian coordinates (Angs): C -2.279107 -0.778584 0.551405 C -0.831715 -1.181640 0.334862 C -0.273182 1.274580 0.325855 O -1.634795 1.595243 0.301735 C -0.135568 -0.058094 -0.429765 H -2.212569 0.452594 0.603793 C 0.484715 2.399681 -0.365124 H 0.078905 1.164171 1.353485 O 1.190958 -0.393100 -0.890668 H -0.631915 0.088520 -1.390496 H -0.326359 -1.343105 1.284065 H -0.772013 -2.103109 -0.250341 C -3.227940 -1.092187 -0.580494 H -2.664917 -1.060664 1.528656 H -3.354532 -2.173374 -0.678480 H -2.850240 -0.713694 -1.530542 H -4.209142 -0.652912 -0.410613 N 2.172332 -0.588178 0.057419 O 1.897329 -0.386092 1.208080 O 3.209505 -0.935443 -0.411544 H 0.274195 3.341718 0.135752 H 0.177915 2.477734 -1.407572 H 1.557151 2.211958 -0.320900 Rotational constants (GHz): 1.7130000 0.7497500 0.6061700 Vibrational harmonic frequencies (cm-1): i1353.4570 56.7315 83.2605 98.4259 111.5140 174.6259 198.0454 211.0433 220.9659 268.0369 345.0760 385.1536 400.6816 430.4460 472.6678 501.6635 654.5021 704.9175 783.3627 820.4661 833.6613 855.2184 917.0054 929.3540 938.4642 950.8466 1015.9444 1049.1932 1079.2232 1096.6466 1131.2121 1152.6005 1168.3839 1179.6555 1232.8074 1267.2580 1303.2310 1336.4104 1359.4656 1372.6828 1386.2050 1394.0838 1400.1501 1412.8308 1421.6063 1480.7687 1483.3519 1494.7960 1498.3617 1501.3275 1558.2117 1754.4204 3050.5531 3060.3930 3070.9406 3076.7864 3099.7700 3113.4783 3125.8738 3144.8365 3148.1876 3149.8182 3161.6419 Zero-point correction (Hartree): 0.184712 TS.3-ONO2-2-hexoxyl.15Hshift.SRdupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43690614 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32920046 T1 diagnostic: 0.021770 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27893912 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30859672 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28869064 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31532321 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07644395 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06448647 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27404035 Electronic state : 2-A Cartesian coordinates (Angs): C -2.117289 -1.078718 0.558929 C -0.637761 -0.968500 0.860154 C -0.773012 1.469357 0.290670 O -2.104860 1.301250 -0.084052 C -0.027256 0.153538 0.027356 H -2.421158 0.087948 0.340975 C -0.211047 2.619366 -0.537371 H -0.684688 1.707235 1.359109 O 1.335700 0.401551 0.417250 H -0.060655 -0.065769 -1.039110 H -0.468779 -0.729526 1.911103 H -0.127361 -1.908605 0.638219 C -2.478728 -1.847065 -0.689969 H -2.714307 -1.357215 1.424965 H -2.230214 -2.904183 -0.567031 H -1.930438 -1.475621 -1.555454 H -3.542631 -1.774201 -0.907472 N 2.272307 -0.475249 -0.094853 O 1.889718 -1.330899 -0.843008 O 3.377279 -0.251882 0.286573 H -0.798847 3.516973 -0.359778 H -0.262453 2.372261 -1.597267 H 0.823248 2.809420 -0.257013 Rotational constants (GHz): 1.4910600 0.7871600 0.5790100 Vibrational harmonic frequencies (cm-1): i1277.9402 69.6453 79.9597 81.2028 92.8515 157.3516 193.7453 221.5002 222.1156 253.4617 339.1305 385.5724 412.7873 434.9694 482.1658 498.6553 655.7581 725.0139 747.7991 819.5345 843.2070 863.6985 910.8443 934.3901 955.8284 959.1607 1015.0768 1047.4911 1087.3631 1096.8153 1138.4709 1160.0951 1165.6490 1187.0636 1223.6239 1267.7335 1309.5929 1322.5719 1354.4906 1360.2840 1375.5378 1389.2475 1395.3724 1413.9050 1423.1782 1481.5173 1487.4969 1491.3870 1498.0000 1500.9516 1577.5134 1756.7601 3007.0205 3052.9519 3062.9102 3075.1305 3107.0901 3117.0990 3122.7045 3128.2608 3149.5740 3155.1536 3164.6643 Zero-point correction (Hartree): 0.184555 TS.3-ONO2-2-hexoxyl.15Hshift.SRdutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27293269 Electronic state : 2-A Cartesian coordinates (Angs): C 2.549664 -0.591277 -0.389578 C 1.169953 -1.049853 -0.812595 C 0.371626 1.296262 -0.458574 O 1.621920 1.648511 0.046395 C 0.113673 -0.182300 -0.135548 H 2.386387 0.619329 -0.243076 C -0.655466 2.224825 0.179689 H 0.334417 1.410685 -1.550982 O -1.151787 -0.589840 -0.685732 H 0.107928 -0.326511 0.942336 H 1.040989 -0.962256 -1.891895 H 1.004311 -2.095400 -0.540644 C 3.036099 -1.107800 0.943317 H 3.292226 -0.669618 -1.180884 H 3.199699 -2.187375 0.893618 H 2.308071 -0.915758 1.731363 H 3.974777 -0.638787 1.232094 N -2.241005 -0.585565 0.172188 O -3.261772 -0.838525 -0.385141 O -2.053530 -0.350623 1.331155 H -0.398340 3.256807 -0.048337 H -0.667119 2.090654 1.259660 H -1.648258 2.021861 -0.222253 Rotational constants (GHz): 1.7448800 0.7071300 0.5955800 Vibrational harmonic frequencies (cm-1): i1330.9809 60.7700 65.6635 89.8764 104.8988 155.9297 195.7666 226.9290 275.7638 287.2346 313.0020 380.1555 396.1868 450.0846 475.2116 505.6687 648.9508 718.4444 749.5361 814.8987 838.8791 857.7836 906.2078 930.7891 955.6406 956.4690 1030.7416 1050.8694 1071.2060 1099.7048 1140.6225 1154.7378 1168.1260 1184.0971 1223.4101 1267.3842 1306.0396 1331.6635 1352.2760 1358.3256 1370.4178 1392.0828 1399.2688 1414.1689 1420.8731 1481.8429 1485.2985 1492.4463 1498.2179 1505.6799 1569.2194 1760.6737 2998.3556 3051.2989 3058.7155 3072.5196 3109.4481 3116.8566 3127.2468 3144.4359 3149.3807 3149.7978 3163.7277 Zero-point correction (Hartree): 0.184604 TS.3-ONO2-2-hexoxyl.15Hshift.SRudmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26185616 Electronic state : 2-A Cartesian coordinates (Angs): C -1.409421 1.320275 0.075920 C -0.716708 0.586598 1.219247 C -0.828963 -1.388271 -0.406427 O -0.804760 -0.504000 -1.477912 C -0.151889 -0.795080 0.838332 H -1.114737 0.643421 -0.905163 C -2.235061 -1.873314 -0.066681 H -0.214072 -2.244536 -0.713664 O 1.293288 -0.889251 0.753459 H -0.306286 -1.488927 1.663363 H 0.092512 1.192186 1.624927 H -1.428918 0.423249 2.029471 C -1.017565 2.758357 -0.154968 H -2.491560 1.198920 0.109490 H 0.056222 2.860054 -0.289793 H -1.309364 3.362954 0.709085 H -1.522071 3.169108 -1.027799 N 1.987610 -0.029672 -0.077987 O 1.429752 0.947361 -0.483026 O 3.112767 -0.376494 -0.256455 H -2.710313 -2.243094 -0.972506 H -2.846042 -1.061049 0.327696 H -2.209373 -2.676906 0.669728 Rotational constants (GHz): 1.3733000 0.9806200 0.7217900 Vibrational harmonic frequencies (cm-1): i1291.9566 37.0521 100.2750 126.8833 154.0829 186.8652 203.9912 212.7997 223.9446 254.2332 338.2558 367.6023 383.4597 471.4007 492.7772 561.6112 638.2480 710.0027 765.1887 780.2953 816.1598 818.0120 911.6123 920.3011 927.1579 946.2556 1004.4368 1035.5291 1082.2171 1090.8316 1119.9201 1141.8397 1146.9847 1186.4927 1239.1906 1281.2732 1306.9784 1314.5425 1338.1747 1357.1759 1379.8779 1389.5733 1405.9869 1410.3937 1428.7647 1481.4673 1489.1148 1490.8410 1498.7248 1499.3891 1592.8042 1761.1320 3010.6073 3044.3166 3068.1257 3072.5899 3103.7668 3115.1763 3121.8303 3129.4768 3138.8460 3157.6681 3168.8394 Zero-point correction (Hartree): 0.184425 TS.3-ONO2-2-hexoxyl.15Hshift.SRudpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27259942 Electronic state : 2-A Cartesian coordinates (Angs): C -1.052667 1.675462 0.484556 C -0.468472 0.497185 1.243403 C -1.454008 -0.988042 -0.542376 O -1.801223 0.129702 -1.293210 C -0.224888 -0.704136 0.334095 H -1.640377 1.133133 -0.438702 C -2.616146 -1.510539 0.291657 H -1.144604 -1.748968 -1.271204 O 0.837177 -0.436465 -0.608385 H 0.037864 -1.591252 0.906267 H 0.472635 0.771223 1.725914 H -1.142624 0.170664 2.034774 C -0.060696 2.620754 -0.152858 H -1.834489 2.191175 1.039858 H 0.615186 2.088691 -0.820953 H 0.539468 3.111816 0.617907 H -0.567238 3.395355 -0.725659 N 2.114184 -0.495359 -0.091496 O 2.249544 -0.881171 1.037320 O 2.948388 -0.148919 -0.867264 H -3.436575 -1.777867 -0.370545 H -2.974638 -0.737019 0.971016 H -2.333723 -2.388721 0.873261 Rotational constants (GHz): 1.5108300 0.8296100 0.6864900 Vibrational harmonic frequencies (cm-1): i1221.2346 56.7557 77.3775 87.0496 126.2487 156.5440 184.2665 216.9725 244.0825 276.3054 322.3323 375.2913 396.0146 480.9241 531.6136 589.1423 639.1490 735.1056 792.3154 816.8802 829.8249 863.8013 887.4648 927.9647 947.9590 963.1805 986.4722 1032.8427 1065.8862 1093.4944 1117.1558 1139.2885 1160.1125 1194.7470 1209.6459 1255.4747 1287.2357 1317.5929 1340.5623 1354.7670 1365.1943 1377.6441 1408.6978 1410.6804 1426.8369 1478.0508 1486.7371 1491.3433 1501.0756 1506.2808 1565.4077 1752.0660 3013.1919 3048.8707 3066.0866 3071.6803 3108.3990 3121.1333 3123.2465 3133.0071 3139.7752 3152.1920 3155.9565 Zero-point correction (Hartree): 0.184494 TS.3-ONO2-2-hexoxyl.15Hshift.SRudtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27315614 Electronic state : 2-A Cartesian coordinates (Angs): C 2.116831 -0.905695 0.146965 C 1.225220 -0.344599 1.241504 C 0.399772 1.329686 -0.455415 O 1.052279 0.631808 -1.464936 C 0.001347 0.380366 0.687526 H 1.858014 -0.174189 -0.802536 C 1.212525 2.507191 0.065970 H -0.531028 1.699040 -0.903601 O -0.868818 -0.664462 0.202946 H -0.519269 0.927726 1.470559 H 0.880789 -1.139845 1.907108 H 1.770173 0.374571 1.851298 C 1.811456 -2.310329 -0.316757 H 3.176027 -0.740003 0.337242 H 0.771214 -2.402035 -0.623736 H 1.987981 -3.021227 0.495004 H 2.446917 -2.594233 -1.153611 N -2.184625 -0.300222 -0.001537 O -2.849032 -1.181394 -0.446032 O -2.511413 0.817414 0.290297 H 1.402965 3.200389 -0.750291 H 2.175915 2.166655 0.446617 H 0.685650 3.038062 0.859751 Rotational constants (GHz): 1.4230700 0.8794100 0.6598600 Vibrational harmonic frequencies (cm-1): i1282.9465 69.4840 81.5728 89.1471 110.3953 134.9760 204.1883 217.6573 251.8646 265.6745 337.0092 361.2545 391.8047 488.2810 523.9579 584.1258 647.4313 731.7942 791.4329 820.4168 829.8957 851.1071 878.8667 921.5725 937.8588 962.3907 999.1649 1036.6225 1067.3316 1094.6518 1123.4835 1139.0044 1157.9342 1190.3520 1211.1504 1252.8375 1289.6770 1325.4119 1342.2116 1351.7812 1371.7093 1374.9433 1407.3367 1412.7587 1425.6787 1472.8124 1486.4831 1491.7821 1498.2444 1505.7496 1557.0679 1756.3733 3024.6305 3049.9292 3063.5047 3065.8781 3109.1355 3123.4338 3124.5128 3131.3522 3136.8468 3155.1774 3157.8930 Zero-point correction (Hartree): 0.184461 TS.3-ONO2-2-hexoxyl.15Hshift.SRuump ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26299244 Electronic state : 2-A Cartesian coordinates (Angs): C 1.300243 -1.249499 -0.185406 C 0.828534 -0.633803 1.124115 C 0.328903 1.444096 -0.244847 O 0.284102 0.662123 -1.394126 C -0.069399 0.602194 0.974700 H 0.959178 -0.418407 -1.019685 C 1.671404 2.132451 -0.044486 H -0.460509 2.197212 -0.370612 O -1.498575 0.376060 0.966222 H 0.007175 1.210920 1.874834 H 0.303408 -1.367702 1.736367 H 1.699164 -0.301282 1.693396 C 2.781849 -1.515907 -0.299866 H 0.698930 -2.099881 -0.491436 H 3.079763 -2.275668 0.428647 H 3.374250 -0.623140 -0.100344 H 3.043624 -1.886889 -1.289047 N -2.019300 -0.415795 -0.059788 O -1.537021 -1.499005 -0.210908 O -2.954120 0.071555 -0.608066 H 1.905483 2.723310 -0.927406 H 2.465291 1.398108 0.089001 H 1.655045 2.790932 0.824549 Rotational constants (GHz): 1.5897500 0.8877900 0.7265300 Vibrational harmonic frequencies (cm-1): i1205.2840 35.5605 79.5824 129.0490 151.3576 166.5993 199.5087 213.3326 225.4687 260.2248 286.4213 374.7235 404.9159 487.3039 529.9106 562.7465 630.9591 684.9125 753.0333 797.2687 805.7243 841.4971 902.4809 916.7417 921.8679 939.1520 994.3969 1028.1527 1074.5704 1094.8003 1124.3617 1138.4310 1149.3532 1183.0259 1223.3480 1288.3645 1311.1059 1322.5250 1333.8234 1355.7083 1378.8892 1387.1950 1404.0377 1410.7995 1430.4992 1469.0824 1481.7440 1490.7628 1494.8474 1502.0336 1549.2405 1769.3572 3013.3770 3044.5616 3065.8163 3070.7650 3110.6014 3113.3081 3117.7176 3141.7138 3144.9392 3157.5859 3162.2428 Zero-point correction (Hartree): 0.184152 TS.3-ONO2-2-hexoxyl.15Hshift.SRuupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27250047 Electronic state : 2-A Cartesian coordinates (Angs): C -1.259451 1.385371 -0.319729 C -0.532616 0.750914 0.847394 C -0.874004 -1.478565 -0.278607 O -1.446137 -0.844613 -1.376666 C 0.127984 -0.557232 0.437039 H -1.592615 0.412510 -0.982487 C -1.922812 -2.008052 0.691031 H -0.286036 -2.311646 -0.685686 O 1.167095 -0.316943 -0.537900 H 0.564084 -1.076032 1.287627 H 0.225721 1.422183 1.256577 H -1.230409 0.535312 1.658307 C -2.476044 2.207520 0.024139 H -0.580032 1.884673 -1.009375 H -2.191969 3.064490 0.641414 H -3.198306 1.618536 0.590413 H -2.967509 2.588747 -0.868664 N 2.365237 0.134723 -0.024578 O 2.469094 0.229340 1.168161 O 3.173075 0.374729 -0.864957 H -2.555310 -2.724995 0.172237 H -2.559817 -1.196658 1.043487 H -1.467813 -2.500016 1.551482 Rotational constants (GHz): 1.5294000 0.7375100 0.6208100 Vibrational harmonic frequencies (cm-1): i1228.7946 52.4233 73.5067 81.8359 130.0071 162.6798 189.6630 217.5867 244.8267 274.2324 316.9203 354.9507 388.9136 476.3022 511.5319 559.1611 641.9558 719.9460 756.0887 793.1198 821.8934 848.3052 880.9837 922.0472 948.3515 964.8251 990.6023 1031.7079 1066.9870 1097.0945 1123.1935 1140.1956 1149.8315 1185.4541 1217.4388 1278.8210 1316.5067 1325.8934 1326.9244 1361.4949 1364.0766 1384.1879 1407.3735 1409.5946 1426.8888 1478.2592 1486.1260 1489.5965 1494.7019 1505.9708 1578.6390 1752.4157 3014.1851 3044.4059 3064.5051 3069.0112 3101.4414 3108.6456 3120.2220 3133.0285 3139.0743 3147.3312 3155.1226 Zero-point correction (Hartree): 0.184119 TS.3-ONO2-2-hexoxyl.15Hshift.SRuutm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27342247 Electronic state : 2-A Cartesian coordinates (Angs): C -1.849155 -1.098971 0.188348 C -1.107844 -0.614147 -1.039941 C -0.208899 1.277957 0.359416 O -0.809730 0.729670 1.487426 C 0.135148 0.179328 -0.664151 H -1.573634 -0.229741 1.013368 C -1.051642 2.376300 -0.275996 H 0.743695 1.700965 0.700954 O 1.024585 -0.798756 -0.086208 H 0.614354 0.615527 -1.537957 H -0.810665 -1.450828 -1.676622 H -1.748575 0.035037 -1.637904 C -3.346124 -1.219651 0.056384 H -1.378543 -1.972126 0.637678 H -3.601755 -1.969249 -0.698093 H -3.788827 -0.273209 -0.256133 H -3.807750 -1.521806 0.994248 N 2.348857 -0.422557 0.008108 O 2.664679 0.642836 -0.446635 O 3.030885 -1.241477 0.536528 H -1.187380 3.182834 0.441111 H -2.038744 1.996170 -0.540265 H -0.576430 2.781244 -1.170398 Rotational constants (GHz): 1.7293900 0.7198500 0.6023900 Vibrational harmonic frequencies (cm-1): i1301.2453 61.8067 73.3921 80.4620 113.7717 164.1404 208.7939 225.4318 250.1943 292.1876 295.1419 356.9858 384.2994 484.7095 511.3305 553.6323 645.9689 718.7730 762.9590 802.3263 821.7983 830.3690 888.0432 915.9399 936.4825 965.7839 1006.7777 1034.8110 1067.2723 1097.4779 1127.0636 1141.7221 1155.5177 1179.1710 1216.8147 1279.8935 1317.3951 1318.7124 1334.9233 1352.3992 1374.4647 1385.9088 1405.6119 1410.6594 1424.1455 1474.6940 1484.9191 1489.6138 1495.6885 1507.3522 1569.6124 1756.3998 3027.4090 3043.1587 3062.7103 3065.7737 3103.6419 3110.5235 3123.9511 3131.5505 3137.9364 3147.8936 3154.8824 Zero-point correction (Hartree): 0.184220 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.3-ONO2-2-hexoxyl.16Hshift.a.RStm 4.364e+42 0.00 0.00 4.364e+42 43.2 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRtp 3.421e+42 0.35 0.35 1.885e+42 18.7 TS.3-ONO2-2-hexoxyl.16Hshift.a.RSpt 4.014e+42 0.70 0.70 1.240e+42 12.3 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRmm 2.762e+42 0.48 0.48 1.223e+42 12.1 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRtt 2.983e+42 0.97 0.97 5.846e+41 5.79 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRmp 5.211e+42 1.71 1.71 2.880e+41 2.85 TS.3-ONO2-2-hexoxyl.16Hshift.a.RSmp 2.423e+42 1.40 1.40 2.283e+41 2.26 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRpt 4.966e+42 2.35 2.35 9.466e+40 0.938 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSpm 2.276e+42 1.89 1.89 9.430e+40 0.934 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRtp 5.182e+42 3.05 3.05 3.013e+40 0.299 TS.3-ONO2-2-hexoxyl.16Hshift.b.RStm 2.961e+42 2.79 2.79 2.678e+40 0.265 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRmt 3.753e+42 3.33 3.33 1.345e+40 0.133 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRpt 2.494e+42 3.34 3.34 8.811e+39 0.0873 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRpm 3.860e+42 3.76 3.76 6.761e+39 0.067 TS.3-ONO2-2-hexoxyl.16Hshift.c.RSpp 3.213e+42 3.78 3.78 5.427e+39 0.0538 TS.3-ONO2-2-hexoxyl.16Hshift.c.RStm 3.529e+42 4.47 4.47 1.859e+39 0.0184 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSmt 2.180e+42 5.96 5.96 9.318e+37 0.000923 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSmm 6.439e+42 9.44 9.44 7.751e+35 7.68e-06 TS.3-ONO2-2-hexoxyl.16Hshift.c.RSmp 5.887e+42 10.13 10.13 2.179e+35 2.16e-06 Total 1.009e+43 100 TS.3-ONO2-2-hexoxyl.16Hshift.a.RSmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26901071 Electronic state : 2-A Cartesian coordinates (Angs): O 1.760666 1.566223 -0.134773 H 2.550386 0.637195 0.276062 C 2.971338 -0.479827 0.571529 C 2.245587 -1.457901 -0.318150 C 0.725240 -1.409486 -0.150361 C 0.116086 -0.095866 -0.627539 C 0.465327 1.147467 0.210627 H 2.736189 -0.579208 1.630409 H 4.042159 -0.408100 0.398320 H 2.586082 -2.472269 -0.093374 H 2.507573 -1.267731 -1.361243 H 0.466450 -1.577967 0.895451 H 0.274842 -2.212688 -0.735379 C -0.447669 2.328749 -0.093358 H 0.415049 0.912955 1.276251 O -1.304925 -0.247238 -0.896625 H 0.468062 0.119273 -1.638508 N -2.127945 -0.459512 0.181738 O -1.644336 -0.411227 1.281025 O -3.262152 -0.657898 -0.122613 H -0.469381 2.525179 -1.164639 H -0.070283 3.210518 0.419196 H -1.460990 2.131718 0.252686 Rotational constants (GHz): 1.7641900 0.7885900 0.6305900 Vibrational harmonic frequencies (cm-1): i1447.3011 60.9236 81.4334 113.6828 137.0952 188.6705 221.9275 262.3422 286.8738 321.6736 351.0532 386.4245 437.0297 438.3890 483.1714 577.6679 676.3923 689.1464 772.6272 816.3140 824.3986 853.8120 910.8781 921.3191 951.0124 960.1582 997.7214 1046.4725 1063.4477 1097.4665 1127.2865 1150.2536 1165.5220 1193.0180 1244.0763 1267.1668 1288.4584 1333.3989 1351.0030 1354.6648 1383.4599 1397.0573 1402.3269 1406.4780 1416.4884 1450.4909 1458.1379 1482.4491 1485.3252 1502.0119 1502.4454 1747.4985 3049.3014 3070.4718 3074.2007 3075.9938 3086.6351 3092.6260 3097.7839 3127.1656 3153.3825 3162.3906 3175.9028 Zero-point correction (Hartree): 0.184997 TS.3-ONO2-2-hexoxyl.16Hshift.a.RSpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26991202 Electronic state : 2-A Cartesian coordinates (Angs): O -1.590541 1.588474 0.364777 H -2.605416 0.842721 0.101875 C -3.266711 -0.161614 -0.138053 C -2.450082 -1.320884 0.372691 C -1.073776 -1.419543 -0.284377 C -0.110998 -0.298783 0.089903 C -0.518249 1.101696 -0.391574 H -3.398565 -0.148279 -1.219202 H -4.202357 0.011071 0.387730 H -2.987721 -2.254583 0.187142 H -2.335597 -1.239218 1.455556 H -1.181860 -1.437495 -1.372552 H -0.601748 -2.359178 0.003085 C 0.592742 2.134346 -0.223201 H -0.785355 1.039945 -1.454915 O 1.123435 -0.670103 -0.572481 H 0.050733 -0.270648 1.165860 N 2.301812 -0.438858 0.113187 O 3.267707 -0.639721 -0.554715 O 2.239829 -0.091273 1.257563 H 0.888931 2.204062 0.821797 H 0.227096 3.104223 -0.552331 H 1.458184 1.869060 -0.829835 Rotational constants (GHz): 1.9393700 0.7052200 0.5814300 Vibrational harmonic frequencies (cm-1): i1427.8684 62.1345 70.0675 75.5084 119.4873 194.6039 225.9830 279.8195 308.0771 319.3905 351.1264 396.8245 417.7855 439.1029 483.6519 566.8053 670.2150 689.7770 741.7908 814.3030 829.4196 845.1738 910.0416 928.1864 955.5637 965.6084 1009.7993 1044.5506 1067.7580 1097.2378 1138.7596 1151.8499 1173.3473 1193.1816 1246.1638 1269.1469 1288.3050 1331.0151 1339.3900 1340.0148 1380.1362 1388.0357 1398.8099 1411.7099 1420.2567 1442.2021 1459.2257 1481.5161 1495.0374 1499.6833 1506.5670 1755.6204 3009.1957 3049.7292 3056.5181 3075.4486 3088.1687 3098.4611 3112.1016 3136.3817 3152.8538 3164.1269 3175.3619 Zero-point correction (Hartree): 0.184778 TS.3-ONO2-2-hexoxyl.16Hshift.a.RStm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43319275 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32572278 T1 diagnostic: 0.020576 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27654299 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30611322 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28596295 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31250746 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07273694 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06101618 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27093459 Electronic state : 2-A Cartesian coordinates (Angs): O -2.071759 1.233845 0.489878 H -2.753083 0.209657 0.100112 C -3.018866 -0.930968 -0.256803 C -1.845460 -1.776434 0.167386 C -0.524197 -1.301233 -0.436147 C -0.022227 0.031437 0.105731 C -0.883411 1.253199 -0.248743 H -3.148781 -0.855599 -1.335652 H -3.955040 -1.149816 0.250619 H -2.013566 -2.812789 -0.136999 H -1.770018 -1.782500 1.256689 H -0.621121 -1.210366 -1.521881 H 0.243791 -2.049188 -0.240729 C -0.203259 2.567274 0.124202 H -1.091507 1.246987 -1.326095 O 1.264914 0.309707 -0.497283 H 0.092569 0.002796 1.189302 N 2.345037 -0.344967 0.056334 O 2.157567 -1.022613 1.027995 O 3.364393 -0.134300 -0.522813 H 0.067428 2.558430 1.179895 H -0.894409 3.388350 -0.051377 H 0.692084 2.716040 -0.474201 Rotational constants (GHz): 1.6786300 0.7463900 0.5680700 Vibrational harmonic frequencies (cm-1): i1400.0896 62.4551 79.4250 89.4934 103.5084 187.4407 206.2446 236.1739 287.4047 337.6056 341.8670 399.0450 429.0644 444.2043 480.0953 565.4333 677.3116 697.9549 746.1122 818.0081 819.2852 845.7904 914.6096 932.2468 958.6417 970.5207 999.8603 1056.5931 1070.9047 1096.3591 1141.0879 1155.4569 1167.2766 1195.5019 1243.8364 1269.7131 1288.8361 1329.0457 1335.0633 1348.4347 1385.1962 1388.2040 1399.1217 1407.6088 1419.9461 1440.1366 1459.0438 1482.4328 1490.1196 1494.5868 1500.7307 1752.6869 3015.7156 3051.8570 3054.9488 3076.9257 3089.0047 3099.2636 3111.8419 3121.9746 3154.7311 3171.0714 3175.2797 Zero-point correction (Hartree): 0.184692 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27021680 Electronic state : 2-A Cartesian coordinates (Angs): O 0.916406 0.711107 -1.467411 H 1.920845 -0.033489 -1.196734 C 2.634147 -0.900852 -0.679038 C 1.723507 -1.694333 0.221289 C 1.006451 -0.827748 1.259462 C -0.045232 0.132289 0.712947 C 0.439532 1.218940 -0.259708 H 3.422357 -0.356633 -0.161359 H 3.016663 -1.442511 -1.540407 H 2.305202 -2.452842 0.751897 H 0.985456 -2.227528 -0.378223 H 1.733901 -0.236642 1.820112 H 0.504292 -1.472459 1.981108 C 1.414469 2.175795 0.414078 H -0.450508 1.787547 -0.556104 O -1.012735 -0.726914 0.067674 H -0.534880 0.628069 1.550114 N -2.279749 -0.208231 -0.081404 O -2.506304 0.875270 0.385482 O -3.017904 -0.936430 -0.665516 H 1.641827 2.993072 -0.266678 H 2.348261 1.671336 0.660459 H 0.991882 2.590889 1.329631 Rotational constants (GHz): 1.6658800 0.7855600 0.6678100 Vibrational harmonic frequencies (cm-1): i1495.9645 61.9072 78.3600 99.4460 142.2039 180.0079 219.3166 243.3908 281.3819 304.3906 358.4071 399.3050 449.2259 471.1366 544.3602 592.0380 658.8367 719.9247 765.6699 792.5386 821.3323 853.2464 888.3555 915.6383 938.4567 965.9840 994.6957 1028.7681 1059.4889 1088.7408 1132.4746 1135.9453 1164.4446 1198.5920 1255.9400 1260.4682 1277.3855 1316.6095 1337.0467 1361.5745 1384.8514 1387.5198 1399.7705 1407.5409 1419.7977 1424.9907 1459.6656 1480.7762 1487.3079 1490.1260 1506.9165 1752.1784 3029.3403 3052.3879 3068.8457 3072.6581 3094.7957 3108.1528 3114.5822 3118.0059 3142.3152 3157.1171 3176.0940 Zero-point correction (Hartree): 0.184743 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27235737 Electronic state : 2-A Cartesian coordinates (Angs): O -1.379635 -0.025439 -1.365392 H 0.206885 1.778459 -1.502517 C 0.164956 2.531143 -0.722328 C 0.485038 1.959176 0.653055 C -0.541507 0.989286 1.254904 C -0.504138 -0.495408 0.878838 C -1.352383 -0.923874 -0.329499 H -0.836773 2.962955 -0.731676 H 0.874045 3.321207 -0.968769 H 0.555709 2.790690 1.356469 H 1.477572 1.503517 0.657300 H -1.550318 1.348390 1.032788 H -0.427546 1.027163 2.338485 C -2.852499 -1.017001 0.076864 H -1.006551 -1.907138 -0.666025 O 0.840587 -1.043034 0.898503 H -0.901377 -1.061694 1.721430 N 1.655981 -0.839450 -0.193804 O 2.783040 -1.172373 -0.000349 O 1.165595 -0.389920 -1.190438 H -3.239649 -2.008599 -0.137939 H -3.435277 -0.291622 -0.487957 H -2.982082 -0.800981 1.135445 Rotational constants (GHz): 1.3292400 0.9718300 0.7756400 Vibrational harmonic frequencies (cm-1): i211.1270 56.3314 86.3148 93.7496 134.7901 159.2789 176.7717 218.0429 233.6038 290.4303 300.1070 347.0144 372.1942 471.4357 479.4538 634.5749 681.7669 730.2120 784.4192 814.2135 829.9296 882.9014 901.8027 944.2535 956.1266 981.1062 1019.8680 1041.7972 1083.9963 1112.3771 1126.9758 1158.3373 1204.0658 1261.0445 1281.3605 1298.7225 1353.7561 1376.2055 1389.3844 1391.2435 1404.9254 1415.9241 1426.0295 1440.6708 1475.1496 1491.5512 1496.7360 1501.8331 1503.6370 1515.3833 1753.3125 3037.4803 3058.3329 3064.6937 3067.8266 3080.7799 3093.2037 3095.6895 3109.1297 3127.9889 3153.3829 3176.0446 3185.5736 Zero-point correction (Hartree): 0.189852 TS.3-ONO2-2-hexoxyl.16Hshift.a.SRtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26940740 Electronic state : 2-A Cartesian coordinates (Angs): O -1.610353 -0.537670 -1.397405 H -2.113821 0.553911 -0.938181 C -2.227930 1.621732 -0.335350 C -0.864733 1.915976 0.235287 C -0.343599 0.799425 1.142300 C 0.031873 -0.497044 0.432547 C -1.087088 -1.238987 -0.311343 H -3.003730 1.454839 0.410264 H -2.558297 2.303605 -1.114973 H -0.903386 2.842085 0.814582 H -0.157250 2.084803 -0.577788 H -1.087504 0.557717 1.905521 H 0.540312 1.144867 1.677986 C -2.164239 -1.727998 0.648238 H -0.608662 -2.108965 -0.780690 O 1.034697 -0.246478 -0.580265 H 0.452664 -1.190456 1.159160 N 2.323919 -0.087186 -0.118586 O 3.095362 0.201457 -0.978446 O 2.533647 -0.257258 1.051587 H -2.878163 -2.338174 0.099564 H -2.703687 -0.888408 1.085409 H -1.738443 -2.324537 1.455397 Rotational constants (GHz): 1.6939100 0.7415900 0.6664800 Vibrational harmonic frequencies (cm-1): i1448.0627 57.7160 76.6035 106.1588 135.8181 178.2026 228.5687 253.3098 261.3697 304.7964 353.3500 405.3529 460.1771 466.3541 544.8786 591.7283 656.9660 713.3684 763.2201 804.0860 821.2213 852.3779 889.2811 927.4682 938.2432 965.9450 988.6143 1027.2214 1057.5630 1084.8311 1129.3126 1142.4974 1156.0780 1206.7824 1256.1391 1261.5338 1277.5001 1307.1968 1336.8590 1359.7650 1383.0773 1391.0852 1398.2970 1407.5181 1420.0501 1425.2455 1459.8712 1481.5720 1489.1677 1490.6794 1509.0570 1750.7890 3014.3551 3054.2190 3067.9629 3072.1178 3093.4429 3106.1307 3116.0897 3119.7308 3143.3885 3158.0365 3174.9543 Zero-point correction (Hartree): 0.184703 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25567269 Electronic state : 2-A Cartesian coordinates (Angs): O 0.530108 0.755370 1.326516 H 1.601878 0.051829 1.305302 C 2.465798 -0.780702 0.978658 C 2.120398 -1.262263 -0.413991 C 0.603177 -1.316529 -0.625883 C 0.001562 0.046473 -0.947012 C 0.369912 1.196939 0.011897 H 2.319670 -1.536969 1.747300 H 3.418784 -0.269886 1.089140 H 2.526352 -2.266254 -0.553860 H 2.589268 -0.636426 -1.175054 H 0.139974 -1.716416 0.273867 H 0.349158 -1.986571 -1.446438 C 1.546119 2.037045 -0.475271 H -0.506891 1.855575 0.057561 O -1.447184 -0.043355 -1.100614 H 0.281180 0.336857 -1.960412 N -2.133441 -0.210164 0.113314 O -2.130233 -1.309480 0.578066 O -2.695170 0.766518 0.504314 H 2.458138 1.446813 -0.552137 H 1.721834 2.841637 0.235913 H 1.332784 2.472757 -1.451032 Rotational constants (GHz): 1.6798300 0.8431600 0.7320800 Vibrational harmonic frequencies (cm-1): i1523.4075 27.5909 55.3099 103.9794 160.4885 189.1506 211.9291 269.9217 286.0639 291.0711 325.7198 390.3658 430.0249 461.3485 573.8883 597.1315 654.1014 659.4561 696.4704 777.3628 837.6526 875.0247 908.6080 921.9315 936.3721 962.5321 1005.0121 1012.3710 1068.5661 1086.2646 1109.1430 1132.3527 1167.7872 1190.6988 1241.6005 1262.7428 1288.9278 1319.6827 1327.2116 1345.2379 1364.3677 1377.4777 1404.5724 1405.2659 1427.5149 1433.9362 1460.0335 1491.2849 1493.3878 1496.7935 1509.5963 1758.1201 3024.0774 3061.3022 3074.5832 3090.3259 3097.6941 3098.7841 3104.0648 3148.9988 3149.7041 3158.0957 3179.9208 Zero-point correction (Hartree): 0.184466 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26145263 Electronic state : 2-A Cartesian coordinates (Angs): O 1.003298 0.785694 1.341633 H 2.025685 0.065434 1.069887 C 2.720443 -0.860824 0.630971 C 1.997379 -1.431296 -0.569672 C 0.470884 -1.356350 -0.424477 C -0.042589 0.034279 -0.768893 C 0.481090 1.195625 0.117077 H 2.730951 -1.526588 1.491429 H 3.701577 -0.435425 0.437042 H 2.287259 -2.476167 -0.698070 H 2.303836 -0.915244 -1.482464 H 0.184488 -1.623887 0.591149 H -0.003475 -2.056282 -1.112626 C 1.468014 2.067985 -0.652995 H -0.384089 1.811667 0.391359 O -1.484467 0.057718 -0.946836 H 0.244555 0.248910 -1.799483 N -2.263664 -0.149639 0.173375 O -3.429777 -0.182607 -0.071268 O -1.710127 -0.259493 1.229730 H 2.329096 1.477210 -0.971656 H 1.822231 2.870982 -0.010385 H 1.000795 2.499858 -1.537950 Rotational constants (GHz): 1.8171500 0.7479800 0.6803100 Vibrational harmonic frequencies (cm-1): i1526.0881 61.2970 83.4851 120.1236 128.1537 186.7770 255.5105 268.8128 288.6921 309.7135 340.7938 387.8286 412.6649 448.0590 519.1304 576.8318 671.7304 701.1473 752.2637 800.2317 822.4700 857.7646 909.2739 930.6297 950.2408 960.2080 1014.4798 1049.7278 1070.9436 1088.5295 1110.8687 1128.1082 1177.2715 1189.3483 1237.5649 1268.4578 1295.5517 1298.8041 1320.8819 1352.6702 1371.2515 1386.2259 1397.4095 1403.2321 1421.7893 1426.9678 1461.2475 1490.7791 1493.9739 1498.9524 1503.4838 1754.4245 3022.9730 3055.3105 3061.4855 3081.7916 3088.9918 3092.8758 3102.7386 3131.7323 3144.4505 3156.5325 3179.8291 Zero-point correction (Hartree): 0.184704 TS.3-ONO2-2-hexoxyl.16Hshift.b.RSpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26813902 Electronic state : 2-A Cartesian coordinates (Angs): O 1.209521 0.782961 1.442544 H 2.302492 0.354058 0.940157 C 3.107991 -0.334810 0.292849 C 2.308830 -1.092478 -0.744720 C 0.910170 -1.461888 -0.237729 C -0.075905 -0.306850 -0.337581 C 0.359536 1.002180 0.358006 H 3.512357 -0.968472 1.079553 H 3.850964 0.360118 -0.089304 H 2.838895 -2.011401 -1.002980 H 2.227533 -0.518205 -1.669217 H 0.969567 -1.781408 0.803612 H 0.503553 -2.290876 -0.815375 C 0.909985 2.021894 -0.631073 H -0.535971 1.435928 0.819035 O -1.274180 -0.840984 0.278856 H -0.304231 -0.101308 -1.382714 N -2.434940 -0.162622 -0.016351 O -2.361132 0.782545 -0.756448 O -3.397483 -0.617477 0.516142 H 1.791495 1.637268 -1.144842 H 1.195284 2.924683 -0.095226 H 0.155196 2.273318 -1.375504 Rotational constants (GHz): 2.0177300 0.6879600 0.6079800 Vibrational harmonic frequencies (cm-1): i1526.3622 63.4560 83.8174 107.0855 146.4134 192.4138 238.8326 249.6148 293.3399 296.0911 358.7079 388.0191 421.7133 434.8517 524.7555 596.1838 683.3939 707.2050 743.9435 794.4943 823.2451 847.8405 912.7893 948.0879 959.1467 964.8283 1004.8037 1037.6489 1071.7438 1091.8699 1113.2577 1133.9041 1179.9039 1198.3433 1241.1710 1269.0261 1292.1846 1300.3028 1330.0557 1345.8229 1367.7958 1380.8746 1395.9838 1403.1538 1429.0697 1429.8881 1459.8160 1491.9844 1493.4665 1497.4425 1506.8087 1748.8127 3030.3928 3061.1247 3070.4180 3079.6934 3097.2726 3104.3765 3109.2621 3133.4302 3142.8976 3156.9313 3180.9189 Zero-point correction (Hartree): 0.184901 TS.3-ONO2-2-hexoxyl.16Hshift.b.RStm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26653785 Electronic state : 2-A Cartesian coordinates (Angs): O 1.647042 -1.007057 -1.193484 H 2.417124 -0.038256 -0.861204 C 2.810433 1.061848 -0.442879 C 1.691864 1.648855 0.389647 C 0.310021 1.260562 -0.149654 C -0.122540 -0.138805 0.265090 C 0.877743 -1.268477 -0.061024 H 2.976142 1.587888 -1.380943 H 3.742830 0.862444 0.078805 H 1.775628 2.737413 0.382439 H 1.780440 1.345713 1.434339 H 0.320575 1.298954 -1.240290 H -0.441068 1.963587 0.205899 C 1.728275 -1.658567 1.143597 H 0.275062 -2.139489 -0.347724 O -1.324479 -0.499401 -0.465346 H -0.360101 -0.168197 1.327714 N -2.498504 0.057355 -0.005018 O -2.458738 0.712089 1.000776 O -3.439551 -0.205895 -0.685569 H 2.332104 -0.820113 1.489965 H 2.399326 -2.465665 0.857256 H 1.102488 -1.996145 1.969201 Rotational constants (GHz): 1.8968700 0.6719100 0.5962000 Vibrational harmonic frequencies (cm-1): i1523.3465 58.8516 81.8567 94.6954 150.7790 193.3232 219.2687 252.0818 296.6337 306.9220 327.2878 386.8802 424.1649 449.0584 520.5525 590.4179 672.5260 710.1294 741.6583 797.4016 820.9648 850.0876 923.6233 946.9438 957.2318 967.6423 1010.2083 1018.5645 1071.0184 1091.3116 1115.5792 1133.7467 1167.5033 1197.5527 1237.8275 1265.9122 1291.5183 1302.4101 1325.4785 1346.6670 1368.2674 1378.0171 1395.7023 1406.0328 1427.6814 1429.4843 1459.4823 1491.6111 1493.5147 1496.0787 1507.7960 1750.9795 3019.6206 3062.2849 3072.4700 3078.7367 3097.2016 3104.0394 3113.3343 3138.1330 3145.7387 3157.0721 3180.0560 Zero-point correction (Hartree): 0.184736 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26828611 Electronic state : 2-A Cartesian coordinates (Angs): O 1.825226 1.513939 0.249016 H 2.672162 0.597453 -0.082595 C 3.153954 -0.509780 -0.339212 C 2.016927 -1.505991 -0.300745 C 1.042252 -1.188408 0.838156 C 0.037430 -0.090828 0.505100 C 0.613630 1.085301 -0.298434 H 3.866293 -0.630709 0.475098 H 3.650730 -0.389154 -1.298525 H 2.425216 -2.508907 -0.156827 H 1.483368 -1.527890 -1.252104 H 1.607723 -0.867974 1.714413 H 0.475309 -2.073101 1.126089 C -0.321959 2.287589 -0.310118 H 0.758146 0.747195 -1.332121 O -0.977945 -0.710417 -0.328799 H -0.433927 0.269970 1.415193 N -2.298679 -0.423598 -0.044258 O -2.544249 0.281090 0.893502 O -3.054864 -0.943055 -0.804294 H 0.121332 3.090607 -0.894394 H -0.494603 2.639248 0.706119 H -1.279747 2.018683 -0.754423 Rotational constants (GHz): 1.8178500 0.7362600 0.5920200 Vibrational harmonic frequencies (cm-1): i1448.3203 55.8730 59.4524 68.7413 139.9738 198.7924 221.8946 262.4306 274.9660 319.5267 366.7529 386.5027 435.0729 451.6079 465.3069 584.0194 640.7291 702.7148 741.1321 814.1700 844.4137 856.3463 891.8751 922.2656 953.6712 967.0621 1021.1402 1022.4953 1083.7154 1093.8437 1131.1196 1145.5754 1160.6192 1198.5340 1250.9781 1258.4099 1291.2031 1316.1127 1344.4237 1353.6895 1364.0587 1389.4105 1403.3288 1408.9878 1422.7462 1443.8566 1459.0329 1481.8418 1484.2912 1496.3426 1503.5617 1753.4969 3019.4698 3059.7868 3074.4576 3079.1047 3096.2124 3104.6317 3126.9886 3147.4828 3151.3580 3161.4307 3178.2096 Zero-point correction (Hartree): 0.184776 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26602671 Electronic state : 2-A Cartesian coordinates (Angs): O 1.906714 1.446990 0.052446 H 2.582930 0.366493 -0.177271 C 2.880516 -0.819038 -0.312974 C 1.590610 -1.601864 -0.317774 C 0.688210 -1.235779 0.862281 C 0.058430 0.171439 0.823856 C 0.578404 1.128962 -0.260378 H 3.505629 -1.004424 0.559183 H 3.452410 -0.856524 -1.236714 H 1.822375 -2.668658 -0.251235 H 1.057017 -1.465204 -1.256911 H 1.271507 -1.321314 1.780365 H -0.118555 -1.963051 0.945541 C -0.193204 2.443214 -0.269148 H 0.517959 0.677250 -1.251775 O -1.394484 0.118587 0.882859 H 0.247579 0.679937 1.768581 N -2.035594 -0.451554 -0.187722 O -3.220793 -0.475646 -0.072853 O -1.362821 -0.853243 -1.099977 H 0.274003 3.128596 -0.972362 H -0.183903 2.894263 0.722728 H -1.226517 2.278409 -0.571045 Rotational constants (GHz): 1.6593800 0.8570500 0.6659800 Vibrational harmonic frequencies (cm-1): i1381.4242 61.5452 63.8613 119.8655 147.6533 194.8417 218.9609 268.6150 291.0212 336.3885 353.3550 408.7716 426.3155 437.1018 450.9763 563.3397 659.4391 704.1718 760.5672 817.2351 823.4656 848.8416 903.6540 916.6258 949.3445 960.4699 1008.4883 1034.3883 1096.5854 1101.8392 1131.7562 1147.0645 1161.8249 1190.0950 1249.2069 1270.1638 1295.7507 1310.7008 1355.6585 1356.5499 1377.9902 1395.1537 1402.9204 1408.2700 1416.6625 1440.3784 1460.9700 1484.2594 1494.4550 1497.6673 1502.4262 1747.3874 3052.5253 3072.0450 3074.9699 3084.4143 3095.1599 3111.5320 3121.3120 3130.8009 3149.9069 3161.2794 3175.8829 Zero-point correction (Hartree): 0.185112 TS.3-ONO2-2-hexoxyl.16Hshift.b.SRtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27052687 Electronic state : 2-A Cartesian coordinates (Angs): O 2.253444 1.023943 0.406289 H 2.728873 -0.110137 0.002519 C 2.782559 -1.290336 -0.346546 C 1.357284 -1.784737 -0.443485 C 0.494945 -1.227375 0.693740 C -0.011871 0.185874 0.433044 C 1.010782 1.130957 -0.220104 H 3.342989 -1.735614 0.473645 H 3.351180 -1.289282 -1.273040 H 1.353669 -2.876159 -0.398716 H 0.916751 -1.518560 -1.405900 H 1.076358 -1.209903 1.616960 H -0.368426 -1.864552 0.880826 C 0.575793 2.586161 -0.106030 H 1.091272 0.870384 -1.282298 O -1.088236 0.162067 -0.538851 H -0.387884 0.631940 1.352082 N -2.328407 -0.203698 -0.058234 O -2.438268 -0.414690 1.117249 O -3.160943 -0.258157 -0.908657 H 1.275552 3.228292 -0.635402 H 0.550677 2.882600 0.942122 H -0.417088 2.708298 -0.537120 Rotational constants (GHz): 1.6468600 0.7572700 0.5993500 Vibrational harmonic frequencies (cm-1): i1418.9379 56.6989 86.0456 94.0960 136.1543 193.3298 220.4641 236.6548 243.1767 327.3784 370.7145 387.3804 435.7018 458.9290 462.0165 588.9847 660.4935 706.3560 742.7671 820.9383 847.5044 852.7992 884.2171 928.0780 957.6769 964.8479 1007.9707 1030.3551 1080.6579 1095.4158 1134.5931 1138.5461 1170.5606 1202.4187 1247.4432 1259.3862 1292.0306 1314.7821 1346.3522 1354.6695 1373.3541 1385.3354 1398.2060 1409.5429 1424.1835 1443.4764 1458.9866 1487.2436 1489.6311 1495.5123 1503.0083 1752.7386 3025.4354 3060.0122 3072.5949 3080.3527 3095.3306 3102.9673 3121.7179 3130.2298 3149.8374 3163.0866 3177.1770 Zero-point correction (Hartree): 0.184847 TS.3-ONO2-2-hexoxyl.16Hshift.c.RSmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25476875 Electronic state : 2-A Cartesian coordinates (Angs): O 0.572050 -0.669966 -1.496603 H 1.057363 0.521383 -1.357269 C 1.446226 1.611612 -0.938111 C 1.697963 1.498670 0.544415 C 0.573291 0.837138 1.353672 C 0.093797 -0.566955 0.924548 C 0.738780 -1.298569 -0.267195 H 0.616269 2.260175 -1.203746 H 2.335686 1.819759 -1.528093 H 1.834239 2.502689 0.956503 H 2.638395 0.981391 0.725900 H -0.287226 1.499966 1.364427 H 0.912952 0.764428 2.386667 C 2.186123 -1.707718 -0.005849 H 0.142505 -2.216652 -0.365043 O -1.354344 -0.680690 0.823657 H 0.238200 -1.238147 1.770765 N -2.034933 0.107787 -0.087796 O -3.159376 -0.250787 -0.248021 O -1.472092 1.046099 -0.571192 H 2.857571 -0.856404 -0.081767 H 2.485148 -2.430437 -0.762202 H 2.306446 -2.164982 0.976821 Rotational constants (GHz): 1.6022100 0.8855300 0.7815200 Vibrational harmonic frequencies (cm-1): i1389.4128 28.0398 65.3144 101.2977 149.4363 163.6799 233.1568 245.4649 290.3963 309.6559 361.1987 402.4196 416.6939 432.8948 508.1189 628.7019 660.0040 716.8218 740.1026 762.5477 816.4060 849.3798 892.3835 909.2707 931.7148 948.2759 997.0473 1027.9236 1080.1662 1106.5601 1124.3106 1136.7812 1150.2467 1220.1770 1239.4171 1269.3294 1303.0645 1305.3400 1325.7302 1372.7805 1380.6057 1390.9180 1398.3619 1408.6247 1421.5378 1425.2292 1461.3872 1485.8768 1489.4554 1501.3645 1518.1574 1758.6968 3000.8565 3050.7360 3075.1810 3085.5619 3105.7264 3108.3873 3112.9861 3147.6818 3152.1081 3172.4074 3189.0636 Zero-point correction (Hartree): 0.184675 TS.3-ONO2-2-hexoxyl.16Hshift.c.RSpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26486836 Electronic state : 2-A Cartesian coordinates (Angs): O 0.679165 0.585016 1.593061 H 1.126285 -0.610827 1.391175 C 1.587970 -1.643823 0.906989 C 2.174678 -1.236516 -0.418685 C 1.159607 -0.588829 -1.375082 C 0.060596 0.276510 -0.757563 C 0.481680 1.235030 0.372749 H 0.733941 -2.313897 0.849701 H 2.319854 -1.964736 1.643731 H 2.609147 -2.104496 -0.920890 H 3.002745 -0.552532 -0.234105 H 0.648587 -1.361252 -1.950799 H 1.693686 0.031032 -2.095825 C 1.658854 2.102032 -0.055902 H -0.378996 1.888901 0.554086 O -0.924833 -0.668479 -0.280591 H -0.398091 0.870462 -1.546826 N -2.187537 -0.164106 -0.047671 O -2.409943 0.969906 -0.371710 O -2.924071 -0.959013 0.443774 H 2.561095 1.511079 -0.198744 H 1.856906 2.841701 0.716730 H 1.434748 2.627457 -0.985850 Rotational constants (GHz): 1.5931100 0.8379000 0.7199500 Vibrational harmonic frequencies (cm-1): i1458.4920 55.8440 77.1175 104.0008 122.6599 206.9400 210.6630 242.5995 261.1452 315.9689 342.3396 369.0698 460.7130 473.9475 479.4241 627.3870 633.5805 732.3525 762.1545 790.6868 820.5332 852.8084 868.1053 902.8239 933.7180 967.4063 993.1852 1035.6010 1065.1489 1095.7493 1124.2880 1150.2844 1161.6437 1201.7044 1231.1339 1265.4230 1290.3198 1309.3018 1347.7936 1360.0587 1383.2960 1388.2688 1403.7895 1407.5674 1421.0592 1432.8387 1463.7829 1474.3904 1490.1125 1496.5367 1508.0280 1755.8785 3033.3085 3056.9602 3070.1355 3079.0618 3099.9446 3108.0271 3113.4433 3123.4718 3143.8923 3165.4484 3186.9337 Zero-point correction (Hartree): 0.184650 TS.3-ONO2-2-hexoxyl.16Hshift.c.RStm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26368765 Electronic state : 2-A Cartesian coordinates (Angs): O 1.626972 -0.253565 -1.499245 H 1.303985 0.976674 -1.213665 C 1.077557 2.009325 -0.601215 C 1.316053 1.652966 0.842107 C 0.389672 0.540393 1.351312 C 0.066470 -0.593386 0.378126 C 1.212019 -1.131465 -0.491394 H 0.051285 2.264693 -0.855602 H 1.794429 2.712330 -1.017549 H 1.181437 2.529839 1.480035 H 2.358701 1.353666 0.952718 H -0.564615 0.966786 1.663119 H 0.820532 0.091554 2.247550 C 2.367839 -1.602852 0.381902 H 0.789684 -1.992731 -1.025167 O -0.948014 -0.188435 -0.572506 H -0.325405 -1.436958 0.942372 N -2.241227 -0.179754 -0.092863 O -2.439001 -0.601609 1.013591 O -3.025304 0.257973 -0.874905 H 2.816906 -0.772729 0.924116 H 3.132969 -2.048107 -0.250189 H 2.033789 -2.351526 1.101790 Rotational constants (GHz): 1.6168700 0.7730400 0.7140000 Vibrational harmonic frequencies (cm-1): i1410.2768 61.3683 82.5926 89.2016 132.8252 177.3672 206.6792 227.6284 269.9479 308.5796 350.1983 370.6610 450.2519 469.1673 485.3560 620.7387 622.2183 723.2359 766.3332 813.2337 822.7602 858.4793 866.1782 920.9158 940.8116 965.8473 986.2843 1034.2159 1052.8686 1092.6274 1116.0918 1147.6705 1168.9309 1209.7520 1242.3659 1267.3519 1294.6818 1314.4073 1342.0363 1370.2046 1374.0893 1392.2264 1402.7391 1408.2440 1424.3033 1439.7550 1464.7308 1476.4373 1491.8025 1495.6923 1504.7494 1751.0643 3006.8345 3057.8082 3070.3053 3078.4276 3095.4818 3104.6709 3118.9210 3127.6441 3144.3321 3162.0011 3182.1590 Zero-point correction (Hartree): 0.184569 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26570040 Electronic state : 2-A Cartesian coordinates (Angs): O 1.469198 1.659581 0.355614 H 2.321390 0.776826 0.726656 C 2.981599 -0.269593 0.801576 C 2.585055 -1.052366 -0.422177 C 1.105689 -1.447425 -0.417519 C 0.158603 -0.327321 0.017585 C 0.548471 1.064054 -0.517576 H 2.687111 -0.715663 1.750166 H 4.011231 0.077552 0.814556 H 3.187873 -1.959413 -0.510347 H 2.807985 -0.454624 -1.307712 H 0.945963 -2.300211 0.243721 H 0.814037 -1.762191 -1.420472 C -0.626651 2.034576 -0.591485 H 0.974745 0.951511 -1.522988 O -1.120847 -0.742910 -0.508397 H 0.088321 -0.257372 1.100308 N -2.241201 -0.438297 0.248129 O -3.257676 -0.663319 -0.330100 O -2.084608 -0.019944 1.358919 H -0.266983 3.000137 -0.939733 H -1.073162 2.162643 0.392631 H -1.375225 1.670066 -1.294414 Rotational constants (GHz): 1.8757100 0.7234900 0.6136400 Vibrational harmonic frequencies (cm-1): i1507.7487 61.6287 68.3155 83.3733 117.1457 207.4415 241.2098 274.2403 279.8892 313.6950 355.4212 391.3287 426.2371 439.5832 481.7174 548.5097 650.9908 697.1542 737.6727 803.3164 823.0308 856.1493 907.0586 921.9148 954.0231 960.1335 1017.4870 1035.6367 1077.5086 1101.3649 1141.2623 1152.0276 1170.5986 1185.3359 1236.3082 1261.8417 1276.2041 1330.2515 1345.7576 1354.1975 1380.5423 1386.8015 1394.0315 1406.0248 1423.3945 1454.4371 1463.4625 1487.1162 1496.4914 1501.2394 1507.2636 1757.8405 3004.7970 3057.9626 3071.8166 3075.3088 3089.2689 3100.9548 3116.6119 3143.7398 3153.4819 3165.6433 3180.3583 Zero-point correction (Hartree): 0.184772 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26537866 Electronic state : 2-A Cartesian coordinates (Angs): O -1.784462 1.579281 -0.091378 H -2.587295 0.580000 -0.133168 C -3.055141 -0.565489 -0.108074 C -1.987452 -1.429423 0.509789 C -0.692491 -1.448578 -0.304328 C -0.140089 -0.058453 -0.652775 C -0.521076 1.099792 0.292260 H -3.266935 -0.785138 -1.153539 H -3.963886 -0.462650 0.479053 H -2.347563 -2.457036 0.606826 H -1.781961 -1.085517 1.524770 H -0.855289 -1.988899 -1.238099 H 0.058483 -2.001416 0.256385 C 0.416976 2.293873 0.145502 H -0.529580 0.771492 1.332845 O 1.277583 -0.148628 -0.951556 H -0.508126 0.256306 -1.629602 N 2.110940 -0.426710 0.105414 O 1.631230 -0.465555 1.207348 O 3.246077 -0.585514 -0.217078 H 0.005118 3.135268 0.698079 H 0.511130 2.573224 -0.902879 H 1.401535 2.064323 0.548509 Rotational constants (GHz): 1.7928800 0.8046900 0.6423800 Vibrational harmonic frequencies (cm-1): i1465.7918 28.2263 67.0934 144.0095 157.8444 202.0928 229.7326 258.2193 306.4607 332.5544 363.5835 397.7326 421.4504 448.1210 472.3018 544.5810 663.2956 691.1873 764.6910 797.9826 823.7317 858.4520 912.1617 923.3908 946.4311 960.3693 1007.8451 1033.9767 1085.4468 1098.6230 1132.6700 1150.3511 1164.1344 1186.3449 1235.5189 1268.3096 1285.2057 1327.4763 1352.7653 1357.1315 1383.1134 1392.8772 1400.4934 1404.3052 1420.4763 1445.9509 1462.6774 1485.7911 1488.0246 1499.2087 1505.7750 1748.1289 3055.0345 3073.2179 3077.7950 3080.8855 3092.6049 3101.9633 3105.1092 3136.2665 3159.1090 3163.2107 3177.5427 Zero-point correction (Hartree): 0.185126 TS.3-ONO2-2-hexoxyl.16Hshift.c.SRtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26606501 Electronic state : 2-A Cartesian coordinates (Angs): O 2.041468 1.244911 0.589902 H 2.512915 0.054555 0.717093 C 2.723616 -1.151311 0.555103 C 1.989766 -1.494982 -0.713638 C 0.475951 -1.303928 -0.585175 C 0.048462 0.019032 0.058764 C 0.948570 1.219206 -0.287727 H 2.330002 -1.622963 1.454148 H 3.806668 -1.218861 0.496744 H 2.185046 -2.531485 -0.999295 H 2.380215 -0.878895 -1.525618 H 0.050512 -2.122637 -0.005525 H 0.025960 -1.341834 -1.579063 C 0.249844 2.560949 -0.087030 H 1.281418 1.139383 -1.329623 O -1.275118 0.364193 -0.414057 H 0.014276 -0.046723 1.145564 N -2.312858 -0.347738 0.149617 O -2.052492 -1.126638 1.023737 O -3.373605 -0.076685 -0.319345 H 0.981666 3.358192 -0.196921 H -0.177787 2.612063 0.913566 H -0.540162 2.693333 -0.822054 Rotational constants (GHz): 1.6394100 0.7630100 0.5878600 Vibrational harmonic frequencies (cm-1): i1486.8190 49.4587 73.4612 83.6171 117.8060 196.0292 215.9760 243.2565 269.2309 336.4054 367.5344 391.6680 417.3873 441.6508 484.4276 543.3193 653.3209 700.2001 747.5039 803.2219 820.6048 862.0877 913.8861 924.2532 960.6136 964.8465 1005.4154 1049.8317 1073.7191 1100.6743 1138.6187 1151.6421 1167.9784 1187.2546 1237.1306 1262.2066 1277.4602 1326.7880 1347.5454 1350.0049 1384.0711 1390.6276 1398.4058 1403.9726 1422.7008 1453.1432 1462.0837 1487.8822 1489.6767 1499.1521 1501.9265 1753.6339 3020.3165 3056.7202 3073.0961 3077.3339 3087.4361 3099.6276 3112.7067 3127.9967 3156.4538 3169.3120 3178.9836 Zero-point correction (Hartree): 0.184680 ################################################################################# (R,R)-3-ONO2-2-hexoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- 3-ONO2-2-hexoxyl.RRmptt 4.884e+43 0.00 0.00 4.884e+43 37.7 3-ONO2-2-hexoxyl.RRmptp 6.371e+43 0.62 0.62 2.223e+43 17.1 3-ONO2-2-hexoxyl.RRmpmt 1.687e+43 0.35 0.35 9.378e+42 7.23 3-ONO2-2-hexoxyl.RRmptm 3.878e+43 0.99 0.99 7.254e+42 5.59 3-ONO2-2-hexoxyl.RRttmt 5.302e+43 1.20 1.20 7.042e+42 5.43 3-ONO2-2-hexoxyl.RRmtmt 2.086e+43 0.75 0.75 5.833e+42 4.5 3-ONO2-2-hexoxyl.RRmpmm 1.187e+43 0.46 0.46 5.425e+42 4.18 3-ONO2-2-hexoxyl.RRmttt 4.498e+43 1.28 1.28 5.207e+42 4.02 3-ONO2-2-hexoxyl.RRtptp 3.589e+43 1.27 1.27 4.235e+42 3.27 3-ONO2-2-hexoxyl.RRttmm 3.038e+43 1.51 1.51 2.391e+42 1.84 3-ONO2-2-hexoxyl.RRmtmm 1.351e+43 1.04 1.04 2.348e+42 1.81 3-ONO2-2-hexoxyl.RRptpt 2.541e+43 1.56 1.56 1.813e+42 1.4 3-ONO2-2-hexoxyl.RRmttp 2.544e+43 1.61 1.61 1.665e+42 1.28 3-ONO2-2-hexoxyl.RRtpmt 3.312e+43 1.78 1.78 1.648e+42 1.27 3-ONO2-2-hexoxyl.RRttpt 2.800e+43 2.26 2.26 6.177e+41 0.476 3-ONO2-2-hexoxyl.RRmppt 1.228e+43 1.91 1.91 4.909e+41 0.379 3-ONO2-2-hexoxyl.RRtptm 2.589e+43 2.39 2.39 4.595e+41 0.354 3-ONO2-2-hexoxyl.RRtpmm 1.742e+43 2.17 2.17 4.480e+41 0.346 3-ONO2-2-hexoxyl.RRptmt 2.143e+43 2.37 2.37 3.903e+41 0.301 3-ONO2-2-hexoxyl.RRtppt 2.609e+43 2.61 2.61 3.170e+41 0.245 3-ONO2-2-hexoxyl.RRmtpt 1.659e+43 2.47 2.47 2.553e+41 0.197 3-ONO2-2-hexoxyl.RRpmtt 3.166e+43 2.90 2.90 2.349e+41 0.181 3-ONO2-2-hexoxyl.RRttmp 2.364e+43 2.90 2.90 1.770e+41 0.137 3-ONO2-2-hexoxyl.RRptpp 1.532e+43 2.79 2.79 1.375e+41 0.106 3-ONO2-2-hexoxyl.RRttpp 1.538e+43 2.84 2.84 1.276e+41 0.0984 3-ONO2-2-hexoxyl.RRmpmp 1.127e+43 2.65 2.65 1.276e+41 0.0984 3-ONO2-2-hexoxyl.RRpmtp 1.940e+43 3.11 3.11 1.012e+41 0.078 3-ONO2-2-hexoxyl.RRptmm 1.368e+43 2.96 2.96 9.186e+40 0.0709 3-ONO2-2-hexoxyl.RRmtmp 1.201e+43 2.95 2.95 8.309e+40 0.0641 3-ONO2-2-hexoxyl.RRpmmt 3.741e+43 3.89 3.89 5.221e+40 0.0403 3-ONO2-2-hexoxyl.RRpmmm 7.326e+43 4.38 4.38 4.482e+40 0.0346 3-ONO2-2-hexoxyl.RRtppp 1.128e+43 3.40 3.40 3.614e+40 0.0279 3-ONO2-2-hexoxyl.RRmtpp 1.819e+43 3.76 3.76 3.186e+40 0.0246 3-ONO2-2-hexoxyl.RRpttm 4.164e+43 4.26 4.26 3.143e+40 0.0242 3-ONO2-2-hexoxyl.RRpmtm 3.274e+43 4.30 4.30 2.287e+40 0.0176 3-ONO2-2-hexoxyl.RRptpm 1.469e+43 3.86 3.86 2.187e+40 0.0169 3-ONO2-2-hexoxyl.RRmppp 2.439e+43 4.39 4.39 1.482e+40 0.0114 3-ONO2-2-hexoxyl.RRptmp 1.206e+43 3.97 3.97 1.476e+40 0.0114 3-ONO2-2-hexoxyl.RRmtpm 9.865e+42 4.62 4.62 4.043e+39 0.00312 3-ONO2-2-hexoxyl.RRpmpt 3.750e+43 5.85 5.85 1.938e+39 0.00149 3-ONO2-2-hexoxyl.RRmmpp 1.810e+43 5.45 5.45 1.822e+39 0.00141 3-ONO2-2-hexoxyl.RRmmmm 2.967e+43 5.81 5.81 1.639e+39 0.00126 3-ONO2-2-hexoxyl.RRtmpt 8.762e+42 6.55 6.55 1.373e+38 0.000106 3-ONO2-2-hexoxyl.RRpmpm 2.620e+43 7.54 7.54 7.759e+37 5.98e-05 3-ONO2-2-hexoxyl.RRtmpp 5.950e+42 8.31 8.31 4.764e+36 3.67e-06 Total 1.296e+44 100 3-ONO2-2-hexoxyl.RRmmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28181182 Electronic state : 2-A Cartesian coordinates (Angs): C 0.391687 1.359335 -0.493890 C 0.139165 -0.167345 -0.501183 O 1.656493 1.594791 -0.978832 C 0.152167 2.137325 0.797867 H -0.256836 1.780825 -1.285501 C 0.650387 -0.922691 0.714518 O -1.207186 -0.530250 -0.912911 H 0.671835 -0.524566 -1.381318 N -2.240518 -0.418592 -0.011360 O -3.269830 -0.846583 -0.429157 O -2.015543 0.084848 1.054594 C 2.172951 -0.822126 0.845711 H 0.179561 -0.553797 1.621438 H 0.365179 -1.971603 0.600154 C 2.946748 -1.462354 -0.301615 H 2.468785 0.226497 0.942465 H 2.451360 -1.302397 1.784466 H 4.011178 -1.496039 -0.074492 H 2.609434 -2.485678 -0.474919 H 2.831898 -0.900775 -1.227694 H 0.732355 1.707896 1.613515 H -0.895073 2.132875 1.080568 H 0.483864 3.161591 0.642832 Rotational constants (GHz): 1.6233100 0.7409400 0.6294200 Vibrational harmonic frequencies (cm-1): 39.5355 58.2879 72.6551 115.9618 119.2557 154.2897 214.0205 237.6250 242.9749 290.3555 325.6140 349.2931 398.2377 445.9534 456.9563 546.1440 690.7620 738.0724 767.9570 819.9815 829.9665 899.4664 911.1055 933.3898 946.7521 973.1670 995.2243 1050.4796 1059.7395 1086.2920 1115.5421 1172.2326 1189.1009 1190.6215 1235.0565 1259.3488 1299.5478 1354.1895 1374.5807 1382.6482 1399.5187 1406.9458 1419.1480 1427.4661 1489.6055 1492.7500 1493.9027 1502.3303 1511.8801 1520.4457 1753.0826 2922.9963 3049.9766 3063.3762 3068.0048 3086.9175 3097.1402 3118.0236 3132.5356 3143.6324 3153.1294 3158.8152 3190.0964 Zero-point correction (Hartree): 0.188961 3-ONO2-2-hexoxyl.RRmmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28273304 Electronic state : 2-A Cartesian coordinates (Angs): C 1.828253 -0.450567 -0.459118 C 0.290551 -0.539498 -0.458707 O 2.339166 -1.722620 -0.422294 C 2.502325 0.453782 0.570390 H 2.124968 -0.090798 -1.462566 C -0.316484 -1.141003 0.800098 O -0.326869 0.683408 -0.945634 H 0.043550 -1.195852 -1.293372 N -0.551589 1.725287 -0.073177 O -1.146752 2.626811 -0.575010 O -0.143872 1.629864 1.050551 C -1.844128 -1.144397 0.800607 H 0.049551 -2.171036 0.818215 H 0.057447 -0.648634 1.693289 C -2.455890 -1.832672 -0.414659 H -2.176088 -1.644874 1.710838 H -2.216358 -0.120041 0.869516 H -3.535721 -1.921013 -0.307328 H -2.264448 -1.272669 -1.330160 H -2.048680 -2.837557 -0.540097 H 2.197688 0.186553 1.579900 H 2.249034 1.497108 0.401830 H 3.579034 0.328231 0.479604 Rotational constants (GHz): 1.1823800 1.0172700 0.6660100 Vibrational harmonic frequencies (cm-1): 47.8507 55.6207 79.4661 119.4459 133.3998 171.9304 231.3278 240.5504 257.6635 285.1772 299.7628 358.5573 409.2418 443.2726 494.5508 583.3731 658.0203 748.6643 772.7709 820.0862 833.6660 885.9174 898.0562 932.2181 934.0096 979.2666 988.4110 1038.5387 1076.9209 1095.7376 1138.0019 1166.0550 1199.9645 1207.2076 1264.5820 1267.2730 1297.8413 1347.7054 1375.6570 1379.0688 1403.7106 1407.0210 1420.7170 1422.9666 1487.9335 1496.4868 1498.2708 1499.0808 1508.8600 1517.1401 1751.3345 2920.4964 3059.3682 3065.2335 3071.5344 3087.2462 3099.9343 3104.7187 3129.3980 3139.8577 3151.1463 3166.5781 3174.1213 Zero-point correction (Hartree): 0.189316 3-ONO2-2-hexoxyl.RRmpmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29056743 Electronic state : 2-A Cartesian coordinates (Angs): C -0.243018 1.242460 0.369614 C -0.065502 -0.236035 -0.028337 O -1.293330 1.379989 1.234355 C -0.293124 2.212937 -0.804155 H 0.623851 1.492228 1.010625 C -1.082554 -0.724758 -1.047095 O 1.207666 -0.420734 -0.688886 H -0.085939 -0.839459 0.876243 N 2.316620 -0.473073 0.134510 O 3.335503 -0.611345 -0.464376 O 2.143815 -0.379620 1.318476 C -2.529718 -0.588280 -0.578307 H -0.932907 -0.178100 -1.979392 H -0.862356 -1.773362 -1.256602 C -2.855181 -1.429536 0.650827 H -2.761721 0.461037 -0.375688 H -3.173608 -0.886865 -1.406698 H -3.919756 -1.388725 0.875832 H -2.587601 -2.474722 0.486438 H -2.321275 -1.071686 1.529884 H -1.216138 2.077082 -1.366281 H 0.551125 2.051976 -1.473680 H -0.264668 3.235056 -0.434086 Rotational constants (GHz): 1.6582900 0.6951200 0.6249900 Vibrational harmonic frequencies (cm-1): 64.0877 75.3554 90.0076 112.3993 130.1933 170.0780 213.7097 235.6846 252.8318 267.6395 333.6753 369.8102 383.2696 443.7309 467.0762 573.6640 698.2416 740.5628 757.5682 817.8692 822.0675 892.5121 905.2651 952.4518 961.9117 983.0229 1029.5586 1037.6109 1070.3033 1098.6341 1127.9150 1168.0221 1180.2506 1196.6186 1255.1634 1270.3317 1297.0644 1343.6982 1364.2529 1379.0522 1390.3231 1403.3697 1419.0531 1422.8821 1488.7727 1491.1518 1493.0183 1502.7385 1510.9614 1517.1931 1755.8516 2924.8233 3050.4129 3064.2345 3068.9435 3075.0221 3094.5963 3110.8868 3132.4002 3139.7213 3148.4886 3149.5983 3162.7042 Zero-point correction (Hartree): 0.189203 3-ONO2-2-hexoxyl.RRmpmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28721608 Electronic state : 2-A Cartesian coordinates (Angs): C 0.289630 1.153775 -0.154197 C -0.047255 -0.344167 -0.248009 O 1.244194 1.500208 -1.069971 C 0.580820 1.656647 1.256056 H -0.598247 1.692072 -0.538961 C 0.977355 -1.303032 0.339948 O -1.249034 -0.613337 0.515838 H -0.230695 -0.585529 -1.293657 N -2.442341 -0.255497 -0.080375 O -3.390576 -0.477980 0.603504 O -2.402189 0.218946 -1.182315 C 2.332932 -1.307254 -0.379387 H 1.110542 -1.091159 1.403179 H 0.529200 -2.294910 0.276385 C 3.350943 -0.304916 0.156174 H 2.754049 -2.307995 -0.280090 H 2.180110 -1.142562 -1.447882 H 4.313793 -0.442259 -0.334517 H 3.049212 0.727710 -0.014172 H 3.500677 -0.444697 1.228265 H 1.507646 1.226486 1.630925 H -0.228723 1.383049 1.931453 H 0.683110 2.739266 1.241746 Rotational constants (GHz): 1.9604800 0.6554400 0.5943000 Vibrational harmonic frequencies (cm-1): 59.0769 72.6224 95.0366 116.2325 153.2205 166.3129 200.1573 231.6539 260.0539 275.6917 318.2690 371.2060 389.8994 429.3834 464.2537 564.6216 696.3816 733.7329 766.6142 808.6326 821.5797 888.9911 915.8883 952.0587 959.6671 990.7850 1029.8936 1037.9756 1080.3925 1101.3774 1127.6983 1170.4201 1202.3128 1215.3001 1261.4526 1262.9216 1311.1864 1341.0278 1373.5706 1381.5290 1392.4037 1401.9687 1417.0895 1423.4467 1485.6260 1489.5625 1495.6310 1503.3610 1509.2009 1516.6686 1754.4621 2918.3596 3058.6545 3066.4873 3068.9030 3080.2756 3101.3547 3109.8959 3127.9586 3129.6371 3138.5493 3157.3811 3165.4734 Zero-point correction (Hartree): 0.189342 3-ONO2-2-hexoxyl.RRmpmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29063026 Electronic state : 2-A Cartesian coordinates (Angs): C 0.024195 1.360948 -0.050776 C -0.039095 -0.160797 -0.285252 O 0.863025 1.945702 -0.959275 C 0.310577 1.765808 1.389911 H -0.963388 1.759097 -0.350987 C 1.179120 -0.913322 0.219699 O -1.142493 -0.731705 0.454806 H -0.191594 -0.334788 -1.348780 N -2.397938 -0.556856 -0.096216 O -3.266922 -1.030301 0.564598 O -2.477445 0.027507 -1.141411 C 2.481196 -0.424270 -0.404573 H 1.229346 -0.829888 1.307682 H 1.036133 -1.971633 -0.006744 C 3.668764 -1.256905 0.061566 H 2.399817 -0.459727 -1.492719 H 2.648389 0.625252 -0.149038 H 4.598099 -0.900132 -0.379122 H 3.772195 -1.212494 1.146501 H 3.543441 -2.303614 -0.217499 H 1.331285 1.498590 1.661069 H -0.374876 1.266654 2.074030 H 0.198862 2.842283 1.495924 Rotational constants (GHz): 1.7042100 0.6415500 0.5552900 Vibrational harmonic frequencies (cm-1): 66.8274 71.3609 82.9492 118.7848 122.3826 136.2540 223.9263 239.6451 258.9504 276.3796 294.0141 327.4354 386.5005 436.2940 469.0464 583.2527 703.9402 742.7877 753.0094 812.2051 821.5966 897.0186 918.5101 957.1862 960.2107 990.1968 1039.3289 1050.8516 1069.5907 1094.1673 1135.2295 1182.4903 1189.1324 1205.2939 1258.5831 1272.9868 1301.6947 1335.6609 1352.1237 1377.3839 1397.4661 1403.9186 1415.8924 1421.7865 1485.0677 1490.1059 1496.1840 1504.7305 1506.3175 1515.2361 1755.9355 2929.5417 3052.7147 3061.1628 3067.4395 3074.0123 3085.6996 3107.4692 3128.0085 3131.4791 3141.3843 3147.7990 3162.3856 Zero-point correction (Hartree): 0.189081 3-ONO2-2-hexoxyl.RRmppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28396364 Electronic state : 2-A Cartesian coordinates (Angs): C -0.131733 1.701781 0.124061 C 0.067141 0.384382 -0.645523 O 0.282371 2.754367 -0.646316 C 0.489303 1.759880 1.519088 H -1.218966 1.868887 0.225268 C 1.532779 0.022779 -0.882399 O -0.518934 -0.724109 0.074889 H -0.448521 0.491146 -1.597076 N -1.892486 -0.838931 0.002377 O -2.314707 -1.766482 0.617760 O -2.493672 -0.028930 -0.647673 C 2.236012 -0.774578 0.228705 H 1.603873 -0.542859 -1.812531 H 2.042308 0.971603 -1.062755 C 2.165574 -2.282931 0.012319 H 3.282263 -0.468434 0.262625 H 1.812965 -0.531212 1.202127 H 2.684857 -2.815934 0.807874 H 1.133742 -2.629389 -0.008384 H 2.634016 -2.556455 -0.934103 H 1.575583 1.739506 1.447489 H 0.159202 0.913862 2.120035 H 0.191143 2.685158 2.006015 Rotational constants (GHz): 1.1248500 0.9796100 0.6323000 Vibrational harmonic frequencies (cm-1): 61.1578 65.1164 81.5962 90.8214 111.7489 158.9874 211.3208 229.0530 251.2458 279.6048 302.5695 314.7559 381.3779 428.4970 442.4884 612.1325 679.6896 741.9985 796.9873 806.6298 820.8648 863.8591 869.9066 905.8286 962.1937 982.2487 994.3637 1043.0420 1083.2225 1086.0058 1133.8255 1160.2443 1183.7446 1203.4854 1272.0216 1294.3671 1302.7547 1354.3754 1364.9661 1377.9753 1395.0846 1401.8835 1411.6974 1423.1307 1488.1846 1490.5973 1499.8601 1505.8391 1507.2722 1512.4238 1753.4479 2944.5726 3064.7763 3067.0702 3076.1692 3078.6260 3106.2211 3119.6877 3134.0437 3137.3872 3150.0867 3155.7148 3164.7784 Zero-point correction (Hartree): 0.188850 3-ONO2-2-hexoxyl.RRmppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28843563 Electronic state : 2-A Cartesian coordinates (Angs): C -0.070029 1.487609 -0.118918 C -0.021589 0.081016 -0.772490 O 1.030982 2.217115 -0.466098 C -0.353075 1.501744 1.383920 H -0.884731 2.053286 -0.608360 C 1.376218 -0.511691 -0.858806 O -0.782651 -0.880679 -0.004922 H -0.456139 0.129364 -1.769324 N -2.147353 -0.713465 -0.037961 O -2.738719 -1.513127 0.616029 O -2.584030 0.192323 -0.696568 C 2.160268 -0.560647 0.447952 H 1.279420 -1.518780 -1.269885 H 1.927223 0.081928 -1.588850 C 3.504709 -1.250586 0.255947 H 2.325021 0.456468 0.811568 H 1.579189 -1.085992 1.208412 H 4.074925 -1.274080 1.183127 H 3.368271 -2.278749 -0.081158 H 4.102589 -0.730454 -0.493447 H 0.348113 0.867557 1.921199 H -1.363574 1.159309 1.599893 H -0.252499 2.524676 1.739390 Rotational constants (GHz): 1.5898800 0.7352600 0.5982600 Vibrational harmonic frequencies (cm-1): 66.9774 74.1688 94.0823 108.4357 133.8448 161.1724 204.7257 247.9364 253.8131 281.6776 303.1638 321.5324 390.6137 444.8084 473.9420 640.7317 694.0872 754.5509 776.3020 790.5155 824.0414 873.7557 898.3754 959.8446 964.8081 989.5939 1028.0022 1045.5724 1077.3484 1105.3142 1137.9054 1157.9463 1193.4578 1214.6854 1243.0506 1286.5951 1321.7039 1341.2020 1353.1209 1368.1021 1404.6874 1414.9346 1416.8683 1419.9002 1474.1861 1490.1294 1495.1937 1502.0829 1504.4675 1514.1108 1751.4069 2925.1604 3054.4281 3061.0195 3072.6920 3086.3168 3091.7109 3116.7355 3120.8096 3130.9274 3139.9855 3160.9993 3173.8552 Zero-point correction (Hartree): 0.189371 3-ONO2-2-hexoxyl.RRmptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28897115 Electronic state : 2-A Cartesian coordinates (Angs): C 1.785669 0.057141 -0.206423 C 0.301202 -0.331788 -0.251162 O 2.513951 -0.746733 -1.041208 C 2.382509 0.082278 1.201532 H 1.892700 1.064138 -0.646784 C 0.021628 -1.698477 0.353057 O -0.476719 0.604704 0.534578 H -0.037730 -0.290231 -1.285576 N -0.780473 1.803124 -0.077523 O -1.431962 2.525951 0.608374 O -0.375917 1.985321 -1.193162 C -1.248390 -2.361639 -0.175488 H 0.881544 -2.331868 0.124564 H -0.024093 -1.596622 1.439857 C -2.518929 -1.543497 0.028272 H -1.115813 -2.571425 -1.239416 H -1.356504 -3.328946 0.317278 H -3.395510 -2.115145 -0.272829 H -2.639816 -1.256889 1.073240 H -2.506628 -0.627914 -0.563941 H 2.396465 -0.923370 1.618974 H 1.789194 0.723115 1.851273 H 3.402547 0.455241 1.158633 Rotational constants (GHz): 1.0933700 1.0022400 0.6354600 Vibrational harmonic frequencies (cm-1): 50.5354 55.4031 67.2964 85.9832 118.9232 163.1993 214.0350 227.5327 263.1306 279.1993 287.5370 314.9666 348.8439 434.4202 479.1808 588.5408 662.8495 735.0805 781.1845 820.2385 835.5345 855.7481 871.2003 899.5510 960.8995 983.2909 996.4689 1022.5205 1082.4962 1099.4751 1129.5870 1153.8587 1198.2967 1203.7881 1273.7179 1289.6699 1303.1356 1336.3724 1360.9015 1383.9809 1394.2020 1405.4138 1421.4637 1424.6433 1474.4036 1490.1839 1492.6407 1502.7760 1504.7020 1511.9131 1752.4323 2945.6645 3058.7698 3061.0822 3064.2247 3079.1920 3095.3238 3106.0500 3119.1811 3131.7038 3139.1809 3156.0861 3169.9976 Zero-point correction (Hartree): 0.188450 3-ONO2-2-hexoxyl.RRmptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28985139 Electronic state : 2-A Cartesian coordinates (Angs): C 0.663905 1.581375 0.319799 C -0.205190 0.323345 0.157908 O 0.045482 2.471770 1.153997 C 1.107178 2.231136 -0.989614 H 1.565430 1.289002 0.888817 C -1.490546 0.582340 -0.604610 O 0.491618 -0.685457 -0.609708 H -0.414482 -0.070161 1.149885 N 1.454193 -1.405546 0.068903 O 2.000218 -2.214236 -0.612583 O 1.632383 -1.153121 1.228915 C -2.421673 -0.626051 -0.684849 H -1.988947 1.408322 -0.089960 H -1.246162 0.925911 -1.610911 C -2.826099 -1.181608 0.676174 H -3.314499 -0.323706 -1.233474 H -1.945593 -1.408622 -1.277060 H -3.598136 -1.941896 0.569740 H -1.984802 -1.646421 1.191010 H -3.217536 -0.392872 1.320988 H 0.254315 2.684641 -1.491564 H 1.551135 1.490366 -1.652945 H 1.836863 3.009391 -0.780646 Rotational constants (GHz): 1.0692900 0.9657200 0.6394100 Vibrational harmonic frequencies (cm-1): 30.4056 53.7904 69.1712 84.0932 113.3080 169.1389 204.4860 229.7217 242.4193 274.4550 288.4133 357.5884 380.6546 446.3993 482.1756 584.4244 651.1895 747.5610 758.5687 821.6447 852.2668 877.2378 892.4906 922.2676 960.8536 990.1134 1002.6700 1023.0551 1082.2289 1095.6700 1140.0331 1155.4947 1197.1981 1202.6193 1270.8073 1275.4913 1297.2244 1339.1001 1359.5979 1382.5951 1396.4541 1410.1405 1417.9730 1425.6129 1476.1926 1490.4222 1495.9126 1503.1003 1505.0284 1515.4002 1753.7512 2937.8891 3058.8986 3060.4586 3072.7816 3078.0267 3102.4330 3109.8470 3128.4275 3136.7138 3142.6862 3155.0638 3166.2027 Zero-point correction (Hartree): 0.188742 3-ONO2-2-hexoxyl.RRmptt ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45276650 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.34971380 T1 diagnostic: 0.019901 E(MP2/Aug-CC-pVTZ) (Hartree): -590.29504830 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33206925 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30109052 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33640283 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.11791923 E(UHF/Aug-CC-pVTZ) (Hartree): -588.11082936 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29054811 Electronic state : 2-A Cartesian coordinates (Angs): C -0.627831 1.621797 -0.138792 C 0.056806 0.261093 -0.342221 O -0.087550 2.549283 -0.987258 C -0.646963 2.113610 1.307590 H -1.670620 1.530890 -0.492448 C 1.504336 0.248496 0.109480 O -0.590854 -0.761214 0.451672 H -0.019015 -0.010088 -1.394297 N -1.784813 -1.246059 -0.042355 O -2.273805 -2.079902 0.652219 O -2.189955 -0.795244 -1.078509 C 2.260850 -1.000264 -0.326101 H 1.976849 1.139784 -0.312265 H 1.542738 0.346783 1.196939 C 3.707808 -0.981627 0.148178 H 1.753813 -1.883598 0.065426 H 2.228609 -1.074423 -1.415625 H 4.241832 -1.874631 -0.172566 H 4.236108 -0.113491 -0.247962 H 3.758339 -0.933935 1.236584 H 0.362541 2.360079 1.632510 H -1.049192 1.345371 1.966156 H -1.261037 3.007654 1.380221 Rotational constants (GHz): 1.1602000 0.8049200 0.5638000 Vibrational harmonic frequencies (cm-1): 53.7585 67.6950 72.8885 80.4722 93.3487 142.7559 215.3815 239.4620 247.4732 257.6135 278.6205 313.3455 342.2226 442.0732 487.3108 583.4540 656.5668 740.4498 761.3608 821.7918 849.4775 871.8954 894.1294 920.1350 960.2313 989.0185 1012.3059 1032.8488 1077.0362 1099.5411 1141.4690 1161.1106 1201.4434 1207.2348 1272.7553 1279.3297 1298.0515 1337.3619 1356.0599 1369.1146 1395.6074 1414.7222 1415.4997 1421.7711 1476.6450 1489.6881 1496.9961 1502.4310 1504.6732 1511.7764 1753.6392 2944.5069 3052.9722 3059.3855 3063.3537 3077.8680 3088.8092 3106.0078 3121.9657 3129.4501 3139.0596 3154.8252 3167.3963 Zero-point correction (Hartree): 0.188445 3-ONO2-2-hexoxyl.RRmtmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28972514 Electronic state : 2-A Cartesian coordinates (Angs): C 0.843146 1.392090 -0.519615 C 0.018859 0.128836 -0.213090 O 2.005379 1.063469 -1.164690 C 1.064371 2.320512 0.668548 H 0.278847 1.942147 -1.296391 C 0.526367 -0.669377 0.975694 O -1.308734 0.638942 0.060048 H -0.019116 -0.474353 -1.117090 N -2.342249 -0.264273 -0.100799 O -3.401961 0.182504 0.206919 O -2.075925 -1.353486 -0.524141 C 1.961047 -1.167220 0.806887 H 0.441865 -0.045412 1.867082 H -0.135708 -1.525360 1.117044 C 2.132285 -2.138763 -0.356092 H 2.640540 -0.319459 0.678951 H 2.255290 -1.654793 1.737249 H 3.133425 -2.566982 -0.358372 H 1.415388 -2.958177 -0.283914 H 1.987461 -1.640950 -1.313806 H 1.725843 1.850228 1.394721 H 0.116713 2.552123 1.152794 H 1.528667 3.243005 0.328245 Rotational constants (GHz): 1.4817500 0.7718900 0.5950700 Vibrational harmonic frequencies (cm-1): 70.6154 71.1750 85.3784 101.9211 125.8386 167.5286 211.0130 242.2710 253.1631 278.0377 334.6693 349.7295 396.9762 449.9913 456.9812 567.6736 696.3631 742.9334 756.1492 819.5270 836.0331 893.5162 910.2612 946.3352 965.7522 989.9016 1012.2254 1053.5254 1068.3959 1091.4887 1125.6868 1175.7558 1196.1575 1203.8825 1251.9572 1267.6042 1293.5363 1343.6316 1362.6671 1383.1908 1394.7790 1401.9941 1420.3036 1424.0690 1488.7360 1491.3109 1493.0678 1502.3667 1510.3824 1518.7104 1757.0403 2927.2259 3045.1849 3064.6075 3069.9961 3077.2059 3094.1682 3112.7918 3132.6346 3139.6142 3147.4939 3153.6414 3164.6386 Zero-point correction (Hartree): 0.189273 3-ONO2-2-hexoxyl.RRmtmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28675540 Electronic state : 2-A Cartesian coordinates (Angs): C -0.768775 1.323928 0.457673 C 0.099007 0.060913 0.336523 O -1.822031 1.122457 1.308672 C -1.179502 1.957059 -0.867964 H -0.154282 2.062201 1.007930 C -0.447430 -1.059663 -0.534035 O 1.334608 0.563388 -0.231478 H 0.298178 -0.301198 1.343615 N 2.464708 -0.193022 0.015348 O 3.431538 0.221572 -0.542147 O 2.360499 -1.140847 0.741395 C -1.716276 -1.728100 0.011848 H -0.618618 -0.679242 -1.543750 H 0.342870 -1.806603 -0.607679 C -3.024561 -1.074736 -0.422868 H -1.720222 -2.763644 -0.328693 H -1.666407 -1.764757 1.102188 H -3.876192 -1.657595 -0.074003 H -3.141361 -0.067672 -0.023464 H -3.083082 -1.018323 -1.511304 H -1.861266 1.301931 -1.406767 H -0.300573 2.135304 -1.485584 H -1.683681 2.901776 -0.678538 Rotational constants (GHz): 1.7495800 0.6872000 0.5765700 Vibrational harmonic frequencies (cm-1): 62.0848 77.3878 88.1434 113.3207 143.3006 167.4731 203.8588 234.8247 252.4738 286.2329 320.4209 349.3880 398.9691 444.9408 451.3648 560.5110 692.4940 738.5851 758.6390 817.0398 819.8586 900.7573 915.6317 945.6485 961.2290 996.8715 1011.0324 1049.5922 1074.2632 1100.2630 1121.9938 1175.0000 1205.0983 1214.7950 1259.2739 1269.9432 1307.8488 1344.5606 1376.4198 1383.8744 1395.0625 1400.4550 1416.8918 1423.3985 1485.6741 1488.3986 1494.7618 1502.2684 1507.9381 1516.1920 1757.1018 2918.6054 3057.8774 3065.9966 3070.2303 3080.9226 3101.3582 3115.6564 3127.9064 3129.3765 3135.6872 3159.9234 3166.1383 Zero-point correction (Hartree): 0.189346 3-ONO2-2-hexoxyl.RRmtmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28991764 Electronic state : 2-A Cartesian coordinates (Angs): C 0.559939 1.650954 -0.306628 C -0.107306 0.265209 -0.367217 O 1.587558 1.728904 -1.208404 C 0.954652 2.111221 1.091282 H -0.180649 2.363042 -0.717063 C 0.673487 -0.831593 0.333000 O -1.386403 0.469493 0.279773 H -0.275852 0.021818 -1.414560 N -2.370246 -0.449611 -0.031972 O -3.375578 -0.280769 0.582829 O -2.121948 -1.279210 -0.860525 C 2.075412 -1.016887 -0.238182 H 0.728035 -0.600620 1.399584 H 0.117528 -1.765460 0.235374 C 2.805754 -2.172398 0.434007 H 2.008500 -1.189621 -1.314218 H 2.654397 -0.097351 -0.115864 H 3.808362 -2.296190 0.028130 H 2.896175 -2.002547 1.507696 H 2.265658 -3.108693 0.290204 H 1.768449 1.496637 1.473938 H 0.106906 2.036158 1.770940 H 1.293546 3.143733 1.052687 Rotational constants (GHz): 1.3692400 0.7294400 0.5579600 Vibrational harmonic frequencies (cm-1): 66.2875 70.1823 89.2330 93.7164 116.3166 151.8228 199.2043 239.5849 248.1430 276.1755 302.6614 361.0810 369.1231 442.7304 454.8904 574.6089 694.4549 743.3966 749.3410 819.5838 830.9291 900.3366 922.5970 949.9948 965.0207 996.8789 1028.4331 1057.2541 1068.8356 1083.4671 1130.8390 1187.2285 1198.6055 1210.4440 1250.4644 1267.9509 1302.9573 1332.8989 1354.5804 1383.9685 1399.3589 1401.5163 1415.1179 1423.2985 1484.6096 1490.0573 1494.9447 1504.8280 1505.9808 1514.7369 1757.9409 2925.1422 3048.6847 3061.0921 3066.0388 3076.0494 3085.9554 3110.8306 3128.1262 3131.4806 3141.1303 3151.3511 3164.2694 Zero-point correction (Hartree): 0.189017 3-ONO2-2-hexoxyl.RRmtpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28429032 Electronic state : 2-A Cartesian coordinates (Angs): C -1.674089 -1.042185 0.182811 C -0.373269 -0.585331 -0.498521 O -2.684117 -1.143791 -0.732272 C -2.184338 -0.104492 1.290426 H -1.505965 -2.023614 0.647730 C -0.458857 0.759675 -1.239351 O 0.598493 -0.597055 0.568444 H -0.096210 -1.371312 -1.197318 N 1.913282 -0.726726 0.166239 O 2.684903 -0.678509 1.072153 O 2.129182 -0.867195 -1.004372 C 0.385216 1.913155 -0.690686 H -0.162928 0.584149 -2.272394 H -1.508492 1.060851 -1.272102 C -0.072130 2.484742 0.645396 H 1.432552 1.614099 -0.626536 H 0.356677 2.706188 -1.439414 H 0.544100 3.338386 0.925037 H -1.106203 2.828277 0.588629 H 0.000202 1.749177 1.444602 H -2.408837 0.878799 0.884389 H -1.414862 -0.013823 2.053858 H -3.085889 -0.525085 1.727771 Rotational constants (GHz): 1.4068100 0.8339300 0.7034300 Vibrational harmonic frequencies (cm-1): 63.5968 81.0558 93.2138 105.5462 156.4060 184.6372 220.0322 237.2199 255.9008 287.8744 294.6039 320.9802 353.8920 392.6859 511.7956 587.2052 676.5418 744.8004 775.7067 814.3492 825.9727 860.8800 887.7457 897.6168 955.6517 962.7134 1020.2791 1050.4166 1073.8318 1095.0366 1128.7201 1147.1702 1187.7954 1244.2423 1256.7509 1308.8415 1346.6931 1359.1467 1375.6249 1381.3055 1389.3834 1399.9157 1420.1304 1429.7652 1479.6656 1491.8806 1499.5489 1506.4075 1513.0760 1517.7472 1755.6390 2994.6816 3064.1665 3071.2299 3073.5146 3087.7305 3104.8569 3115.1860 3129.7010 3131.3673 3150.9770 3174.2346 3176.4968 Zero-point correction (Hartree): 0.189548 3-ONO2-2-hexoxyl.RRmtpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28541073 Electronic state : 2-A Cartesian coordinates (Angs): C -1.898045 -0.778536 0.106342 C -0.543328 -0.400727 -0.517168 O -2.900497 -0.676028 -0.818047 C -2.331235 0.079928 1.307387 H -1.840688 -1.818305 0.458142 C -0.416911 1.052589 -0.963711 O 0.412935 -0.782465 0.496451 H -0.403947 -1.059679 -1.372750 N 1.692561 -1.024614 0.039264 O 2.450432 -1.323451 0.908570 O 1.898767 -0.904917 -1.134508 C 0.065057 2.071226 0.077482 H 0.249688 1.096576 -1.825314 H -1.408382 1.330837 -1.328616 C 1.579955 2.123415 0.265800 H -0.273907 3.053005 -0.256220 H -0.411421 1.896649 1.041574 H 1.862003 3.014228 0.825881 H 1.960728 1.269520 0.823703 H 2.092202 2.158151 -0.696396 H -2.522179 1.103368 0.991652 H -1.537827 0.070107 2.052449 H -3.240250 -0.334636 1.734514 Rotational constants (GHz): 1.4873100 0.8212700 0.6740300 Vibrational harmonic frequencies (cm-1): 48.6947 80.3454 82.3314 95.4314 126.1124 180.9366 208.0841 247.0720 265.5120 281.5198 289.5359 302.9549 372.2136 398.3024 468.8367 614.7316 684.1434 739.7281 781.1298 819.5662 823.1767 850.5764 875.1556 909.9767 954.1581 968.2338 1016.8663 1048.8619 1067.9321 1088.4553 1120.1027 1150.8896 1184.8608 1239.1299 1269.8322 1298.9592 1342.8302 1358.2295 1371.7049 1387.5992 1396.2558 1408.6300 1418.7293 1432.3489 1481.6244 1489.8085 1496.6907 1501.8624 1506.9596 1526.3725 1756.8816 2992.2473 3068.3726 3069.4578 3077.2431 3081.6947 3107.7358 3115.0750 3121.8092 3135.2365 3152.5492 3166.0814 3173.9131 Zero-point correction (Hartree): 0.189298 3-ONO2-2-hexoxyl.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28766306 Electronic state : 2-A Cartesian coordinates (Angs): C -1.536660 -1.314885 -0.016438 C -0.293397 -0.589733 -0.557155 O -2.553736 -1.276210 -0.929359 C -2.102698 -0.723926 1.287022 H -1.276318 -2.362445 0.189110 C -0.478047 0.911032 -0.776603 O 0.720067 -0.900684 0.425276 H -0.016375 -1.078451 -1.489984 N 2.017755 -0.658859 0.027953 O 2.818133 -0.866520 0.885195 O 2.194577 -0.280636 -1.096034 C -0.037575 1.801592 0.383651 H 0.066945 1.211289 -1.670861 H -1.537676 1.073572 -0.991280 C -0.407664 3.256878 0.127727 H -0.483489 1.464327 1.319509 H 1.043535 1.723891 0.515278 H -0.064670 3.901103 0.935723 H 0.041473 3.612930 -0.800091 H -1.488595 3.373277 0.038826 H -2.468459 0.286734 1.116318 H -1.312904 -0.703891 2.035441 H -2.923844 -1.343678 1.636506 Rotational constants (GHz): 1.2011900 0.8664500 0.6266200 Vibrational harmonic frequencies (cm-1): 64.5813 70.4530 84.5365 95.2687 129.5177 166.5728 225.5376 251.5931 267.0556 274.7369 294.7381 337.5019 343.2259 390.3356 486.1933 639.5742 701.4426 736.6906 753.8953 820.3316 833.1379 885.1226 897.2593 898.3973 959.8084 983.4021 1021.0112 1050.9543 1072.7012 1084.8082 1132.6210 1154.4794 1186.4875 1244.2675 1268.0951 1308.6773 1338.6977 1346.3029 1370.6860 1384.0887 1394.4971 1408.4953 1416.0430 1428.2258 1484.6745 1488.0856 1499.3819 1504.8592 1509.0443 1514.8639 1755.2663 2997.7183 3059.8812 3062.6878 3075.2212 3081.1298 3100.8965 3113.1954 3121.1083 3133.1681 3139.0418 3164.8556 3173.4956 Zero-point correction (Hartree): 0.189499 3-ONO2-2-hexoxyl.RRmttp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28867126 Electronic state : 2-A Cartesian coordinates (Angs): C -1.887019 -0.474742 -0.485881 C -0.466436 0.042554 -0.210388 O -2.639368 0.466488 -1.131666 C -2.666955 -0.856235 0.786166 H -1.820934 -1.377323 -1.109407 C -0.402250 1.187332 0.781477 O 0.243640 -1.103899 0.319866 H -0.021199 0.315290 -1.163539 N 1.528757 -1.323722 -0.140970 O 2.053125 -2.252558 0.387712 O 1.963499 -0.596922 -0.988504 C 0.967114 1.856902 0.884331 H -1.150237 1.922428 0.472883 H -0.701997 0.806696 1.759450 C 1.368982 2.617315 -0.373586 H 0.942352 2.545671 1.729853 H 1.726217 1.109915 1.128574 H 2.317665 3.132006 -0.228914 H 1.488275 1.950600 -1.226527 H 0.616580 3.365137 -0.628302 H -2.888511 0.031498 1.374307 H -2.058147 -1.538880 1.376427 H -3.599152 -1.340604 0.510016 Rotational constants (GHz): 1.2288200 0.8826900 0.6219900 Vibrational harmonic frequencies (cm-1): 53.1080 66.1153 81.7065 83.7062 131.3488 164.6744 210.1298 229.3374 259.0250 277.2456 284.0171 336.9335 397.5524 408.1193 461.9094 578.4388 642.9263 741.0697 765.3169 814.6573 866.1978 875.4314 890.5219 899.1121 956.1941 979.8096 1026.3697 1037.6897 1080.9608 1089.5604 1134.0960 1141.6155 1182.2624 1242.0751 1265.2650 1284.2678 1338.5646 1348.9936 1367.2249 1380.8507 1394.2176 1413.2062 1418.7147 1434.0835 1477.7163 1484.7092 1495.8700 1506.3620 1508.5545 1515.7546 1756.2219 2994.7885 3059.7274 3061.2513 3066.1726 3083.2832 3097.0059 3108.4864 3133.1765 3143.5105 3153.0015 3166.0443 3176.9694 Zero-point correction (Hartree): 0.189141 3-ONO2-2-hexoxyl.RRmttt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28887731 Electronic state : 2-A Cartesian coordinates (Angs): C -1.967878 -0.526769 -0.272534 C -0.493230 -0.106023 -0.364577 O -2.745949 0.209116 -1.122804 C -2.576898 -0.355995 1.131498 H -2.049690 -1.590790 -0.535172 C -0.209783 1.299838 0.122678 O 0.213373 -1.068228 0.454849 H -0.172710 -0.228816 -1.396701 N 1.415338 -1.552388 -0.033401 O 1.959264 -2.282981 0.733455 O 1.766870 -1.210338 -1.125583 C 1.219671 1.764971 -0.131817 H -0.913484 1.964310 -0.385523 H -0.425797 1.356438 1.192376 C 1.434454 3.199673 0.331110 H 1.918175 1.107002 0.390142 H 1.447347 1.674361 -1.195727 H 2.458035 3.525249 0.152897 H 0.767306 3.881750 -0.197322 H 1.232390 3.297817 1.398508 H -2.659402 0.699255 1.382026 H -1.930099 -0.850144 1.854385 H -3.565919 -0.804443 1.156440 Rotational constants (GHz): 1.0613100 0.8895000 0.5790400 Vibrational harmonic frequencies (cm-1): 53.2536 61.5130 76.2325 92.8926 103.3460 130.5188 199.9730 243.6903 251.1137 271.0508 283.3438 328.5659 341.6556 394.0957 488.4650 572.2287 643.3882 734.9870 759.0881 813.8148 867.4637 876.0757 888.8826 917.5541 952.3293 989.9918 1033.5291 1043.0387 1076.9284 1083.8060 1136.7682 1146.5807 1193.6198 1242.2806 1271.2419 1290.9704 1337.7291 1349.5579 1360.0319 1382.4089 1396.4321 1414.4450 1416.4900 1433.6261 1476.7107 1484.6947 1492.1622 1504.8467 1507.7714 1510.2322 1758.1197 2996.3716 3052.8215 3059.3979 3063.9421 3082.5512 3087.2237 3107.0756 3128.6782 3137.9772 3139.9897 3165.5238 3176.5061 Zero-point correction (Hartree): 0.188809 3-ONO2-2-hexoxyl.RRpmmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28347638 Electronic state : 2-A Cartesian coordinates (Angs): C -0.117978 1.606977 0.052350 C 0.223377 0.153863 -0.309481 O -0.893679 2.210816 -0.897459 C 1.141064 2.440455 0.312596 H -0.729594 1.622040 0.968533 C 1.001166 -0.610623 0.764550 O -0.940083 -0.558009 -0.794802 H 0.802348 0.186551 -1.234471 N -1.926365 -0.829933 0.122884 O -2.840993 -1.437490 -0.334443 O -1.769691 -0.446646 1.252683 C 2.487311 -0.750921 0.429119 H 0.863891 -0.121871 1.729563 H 0.569545 -1.607702 0.864016 C 2.742134 -1.752226 -0.691761 H 2.900290 0.223497 0.157855 H 3.019729 -1.069606 1.325996 H 3.801472 -1.809869 -0.936910 H 2.409050 -2.747956 -0.397683 H 2.207217 -1.484990 -1.604141 H 1.771071 2.453182 -0.576832 H 1.712934 2.031152 1.142946 H 0.849731 3.460590 0.548857 Rotational constants (GHz): 1.2564900 0.8682800 0.6143900 Vibrational harmonic frequencies (cm-1): 24.9172 49.6497 83.4296 108.8349 111.3863 147.9518 183.8770 216.3983 243.1979 272.6837 297.5110 352.5795 391.2202 410.1454 460.3615 511.9281 668.8548 756.2918 784.4661 818.6425 827.4845 849.3809 890.8100 924.6359 941.6773 967.8829 998.8897 1059.3259 1068.7285 1100.8778 1144.7802 1153.2973 1184.0562 1203.4677 1254.9627 1278.2379 1311.5270 1346.3412 1371.6482 1381.9154 1394.4030 1397.3543 1417.9743 1423.4027 1485.0214 1492.6600 1493.5578 1502.4287 1508.0335 1510.0445 1749.7485 2975.1096 3061.1961 3064.1724 3073.3892 3075.0482 3092.2387 3100.2352 3116.9000 3129.4718 3140.6310 3151.6841 3169.8416 Zero-point correction (Hartree): 0.188356 3-ONO2-2-hexoxyl.RRpmmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28421272 Electronic state : 2-A Cartesian coordinates (Angs): C -0.267912 1.551559 0.225384 C 0.025709 0.248577 -0.532497 O -1.235849 2.297057 -0.388513 C 0.992655 2.392173 0.447702 H -0.689895 1.307961 1.213846 C 1.062268 -0.668967 0.116895 O -1.201220 -0.434696 -0.888145 H 0.363169 0.528810 -1.532860 N -1.919221 -0.996932 0.140110 O -2.900200 -1.562258 -0.224546 O -1.498289 -0.871187 1.260377 C 2.443929 -0.546923 -0.521433 H 1.120282 -0.469780 1.188724 H 0.722125 -1.701127 0.018410 C 3.472145 -1.419052 0.185334 H 2.372796 -0.833187 -1.573321 H 2.773143 0.494041 -0.508182 H 4.449959 -1.344081 -0.287667 H 3.579918 -1.123226 1.229637 H 3.168960 -2.466491 0.168012 H 1.448499 2.646079 -0.509273 H 1.719052 1.852284 1.051935 H 0.718241 3.311708 0.958284 Rotational constants (GHz): 1.3159600 0.7923200 0.5649700 Vibrational harmonic frequencies (cm-1): 48.2561 59.5929 76.7123 109.7282 115.1870 143.8401 204.6322 235.9875 249.3374 269.7874 280.1225 331.3259 354.9113 386.8216 452.8525 559.4732 669.1399 732.4577 774.4224 820.3340 833.9536 852.9957 894.4765 927.1147 941.3340 965.9633 1020.5443 1061.7425 1074.3605 1102.5363 1145.5665 1150.7874 1197.1707 1202.4238 1250.0178 1286.0254 1314.5077 1335.2371 1363.6910 1375.3364 1396.3547 1403.8450 1415.6646 1419.1316 1482.5744 1488.9689 1499.0203 1501.5874 1504.2820 1514.6767 1749.9683 2971.2981 3057.0912 3061.2436 3070.7058 3073.8453 3085.7962 3090.3597 3113.3920 3129.3665 3140.7393 3151.5849 3168.1071 Zero-point correction (Hartree): 0.188314 3-ONO2-2-hexoxyl.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27910880 Electronic state : 2-A Cartesian coordinates (Angs): C -0.705281 1.289165 -0.289267 C -0.215356 0.436540 0.897429 O 0.112774 2.364141 -0.490906 C -2.168155 1.699939 -0.118895 H -0.612671 0.735532 -1.234250 C -0.958608 -0.850925 1.247675 O 1.224050 0.262067 0.936540 H -0.319229 1.093508 1.764512 N 1.876807 -0.209903 -0.175806 O 3.057967 -0.244351 -0.040738 O 1.224594 -0.535644 -1.131641 C -0.929960 -2.049535 0.299394 H -0.554471 -1.166613 2.211307 H -1.997462 -0.568708 1.438548 C -1.699973 -1.872647 -1.003610 H 0.099160 -2.337424 0.087567 H -1.368052 -2.884861 0.849067 H -1.760236 -2.817607 -1.542026 H -2.721273 -1.538165 -0.812086 H -1.220506 -1.157156 -1.668370 H -2.320522 2.180516 0.848026 H -2.827866 0.838008 -0.190651 H -2.425594 2.407359 -0.903394 Rotational constants (GHz): 1.2752800 1.0032800 0.7247100 Vibrational harmonic frequencies (cm-1): 27.4878 55.4232 89.4731 109.9735 155.8910 188.0124 203.3540 231.1575 252.7371 286.9517 317.2455 349.9139 399.8662 425.3441 464.3762 561.7737 673.0781 752.4370 777.2185 797.7753 818.1667 878.9639 892.0594 923.5236 956.0285 966.3390 1006.8973 1051.7957 1069.5714 1097.7968 1130.6303 1158.8550 1178.9389 1199.5079 1254.9243 1279.5154 1308.6958 1370.5537 1371.6955 1389.0055 1396.3472 1407.1332 1420.2329 1426.8674 1475.0804 1491.0729 1497.9544 1499.2883 1505.4147 1515.8070 1750.9388 3001.8852 3057.4626 3064.5018 3069.8028 3071.8637 3076.3867 3096.9029 3116.5130 3131.7102 3150.7683 3153.3220 3169.5482 Zero-point correction (Hartree): 0.189019 3-ONO2-2-hexoxyl.RRpmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28160022 Electronic state : 2-A Cartesian coordinates (Angs): C 0.180002 1.523581 -0.287144 C 0.043140 0.471181 0.827877 O 1.435510 2.055265 -0.328898 C -0.911700 2.587930 -0.180522 H 0.092275 1.033290 -1.270299 C -1.283432 -0.281272 0.876083 O 1.203056 -0.385921 0.967904 H 0.139491 1.018320 1.767956 N 1.673159 -1.066726 -0.128749 O 2.669720 -1.676141 0.095087 O 1.056837 -0.992410 -1.157658 C -1.820708 -0.915526 -0.404029 H -1.198064 -1.040114 1.657047 H -2.022412 0.436857 1.242710 C -3.253691 -1.394913 -0.206956 H -1.786441 -0.195269 -1.225074 H -1.190190 -1.749132 -0.705736 H -3.638837 -1.872182 -1.106517 H -3.311825 -2.118712 0.607160 H -3.914448 -0.563040 0.042238 H -0.903452 3.045035 0.809414 H -1.896668 2.159029 -0.359057 H -0.724190 3.360769 -0.921935 Rotational constants (GHz): 1.2458300 0.9164200 0.6248700 Vibrational harmonic frequencies (cm-1): 43.2586 49.8478 70.5681 97.9482 125.8333 177.2050 194.1494 227.0730 247.3232 280.7680 317.5921 350.4888 359.4019 422.5192 478.3493 613.9570 655.4479 724.1415 776.5906 811.1798 819.7219 882.2458 904.9393 931.8558 955.1925 986.9207 1028.0080 1056.6056 1076.5051 1097.6016 1141.1217 1156.0439 1183.8117 1205.2546 1261.9980 1278.2724 1320.1087 1340.7098 1361.0105 1381.8906 1398.8799 1414.0432 1417.4729 1427.7783 1476.2076 1489.2041 1497.4442 1498.6497 1505.3785 1511.6955 1752.4080 2971.7152 3051.9918 3056.8828 3065.3888 3069.8205 3087.6467 3091.9166 3113.8890 3137.3421 3141.3893 3143.7364 3164.5476 Zero-point correction (Hartree): 0.188812 3-ONO2-2-hexoxyl.RRpmtm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28411971 Electronic state : 2-A Cartesian coordinates (Angs): C 1.839954 -0.094076 0.202359 C 0.496857 -0.531811 -0.425884 O 2.248742 1.141311 -0.207849 C 2.933854 -1.140391 -0.019289 H 1.695266 0.034181 1.288682 C -0.273539 -1.535545 0.420964 O -0.290123 0.591944 -0.872992 H 0.713243 -0.984637 -1.396290 N -0.701635 1.490053 0.082148 O -1.357229 2.377565 -0.362974 O -0.385149 1.289431 1.223501 C -1.615489 -1.982446 -0.163249 H 0.379572 -2.405784 0.513732 H -0.417770 -1.141470 1.427339 C -2.756944 -0.985579 0.027072 H -1.493194 -2.210691 -1.225161 H -1.889367 -2.920626 0.321214 H -3.710684 -1.444277 -0.230443 H -2.815543 -0.660247 1.067058 H -2.643442 -0.103233 -0.599940 H 3.148885 -1.229343 -1.083724 H 2.626060 -2.114224 0.357299 H 3.840335 -0.832939 0.495870 Rotational constants (GHz): 1.3848600 0.9785800 0.6549000 Vibrational harmonic frequencies (cm-1): 43.0248 48.4080 68.7905 90.7573 142.8399 170.0694 207.1394 220.2052 269.3241 285.0591 322.2482 354.4625 359.6898 447.7972 465.8006 552.0137 638.8150 756.8968 772.1017 817.9730 859.5540 884.8601 894.4794 922.4573 943.0939 974.8688 998.8473 1063.4077 1083.9138 1103.6651 1128.8444 1141.1520 1201.0647 1203.5381 1251.8422 1299.2305 1304.7476 1335.0478 1375.4477 1381.6971 1399.8968 1403.6830 1416.9694 1426.4009 1483.7100 1491.4839 1492.4799 1499.9081 1503.8460 1524.7241 1753.6930 2955.4846 3055.8648 3066.2165 3069.6455 3077.3480 3081.1539 3096.3585 3119.9602 3132.2339 3150.2113 3152.2190 3167.5752 Zero-point correction (Hartree): 0.188874 3-ONO2-2-hexoxyl.RRpmtp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28625155 Electronic state : 2-A Cartesian coordinates (Angs): C 1.822675 -0.073466 0.021195 C 0.373696 -0.446126 -0.320091 O 2.407137 0.666333 -0.969537 C 2.666595 -1.303896 0.362956 H 1.827130 0.599075 0.895003 C -0.344483 -1.266831 0.747205 O -0.378483 0.704953 -0.777298 H 0.401349 -1.011467 -1.253616 N -0.692235 1.668920 0.148831 O -1.367290 2.543067 -0.293496 O -0.273135 1.540013 1.269211 C -1.854607 -1.357624 0.539077 H 0.078616 -2.272855 0.698214 H -0.122405 -0.870708 1.737346 C -2.242838 -1.941160 -0.814602 H -2.266270 -1.975394 1.337949 H -2.305752 -0.370601 0.658414 H -3.320020 -2.083777 -0.882397 H -1.947655 -1.282470 -1.631146 H -1.767260 -2.911328 -0.970641 H 2.621003 -2.029013 -0.450223 H 2.314433 -1.778054 1.276313 H 3.700418 -0.996156 0.497486 Rotational constants (GHz): 1.1907500 0.9920900 0.6661600 Vibrational harmonic frequencies (cm-1): 46.6381 60.7921 75.5570 119.1296 139.1529 166.8520 212.7659 227.9140 250.8482 307.2563 313.1406 359.5231 380.6968 444.0572 471.5974 554.0593 645.8622 760.1180 773.4108 821.3031 859.2678 889.3509 899.7477 923.1163 946.2670 967.3879 996.4336 1047.5122 1081.3401 1098.2572 1151.9073 1155.0881 1185.9907 1204.9926 1244.3859 1279.1960 1309.8429 1339.0062 1375.1087 1379.9083 1397.3109 1398.3247 1417.2816 1421.8609 1489.9601 1495.6376 1498.0977 1499.7020 1509.0796 1516.4936 1748.3212 2973.1467 3059.3675 3066.1617 3070.8418 3073.2866 3089.7873 3102.0246 3124.5387 3129.9978 3142.5065 3150.2542 3170.5537 Zero-point correction (Hartree): 0.189109 3-ONO2-2-hexoxyl.RRpmtt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28606060 Electronic state : 2-A Cartesian coordinates (Angs): C 1.698246 -0.748162 0.168913 C 0.374889 -0.445041 -0.546906 O 2.766008 -0.182154 -0.471420 C 1.908951 -2.249438 0.378192 H 1.691830 -0.260550 1.158112 C -0.862970 -1.051587 0.103745 O 0.248779 0.966371 -0.849840 H 0.464111 -0.827646 -1.566039 N 0.037191 1.823749 0.201017 O -0.120351 2.953181 -0.137818 O 0.027973 1.367973 1.314849 C -2.172660 -0.492154 -0.440204 H -0.826280 -2.124554 -0.098270 H -0.825741 -0.929268 1.186733 C -3.376017 -1.237970 0.120773 H -2.254742 0.567177 -0.190696 H -2.168120 -0.551332 -1.531142 H -4.309440 -0.824770 -0.257756 H -3.341433 -2.294078 -0.149492 H -3.397593 -1.173043 1.209220 H 1.841660 -2.775314 -0.574771 H 1.164280 -2.657903 1.057702 H 2.899226 -2.411823 0.796042 Rotational constants (GHz): 1.1690600 0.9394600 0.5988200 Vibrational harmonic frequencies (cm-1): 48.7129 59.0440 81.5987 96.2908 124.5807 143.0657 206.0719 238.8925 257.5456 285.4210 297.0420 333.8865 361.0776 394.8106 454.7843 581.1521 640.6764 742.6042 778.4692 821.1374 855.3580 869.7556 910.5359 913.1476 943.7442 965.9208 1003.8313 1063.4393 1088.2571 1096.6164 1148.9508 1152.7131 1193.1039 1195.3165 1247.3683 1290.1478 1307.3046 1342.7254 1364.5617 1375.5064 1397.9539 1411.3984 1416.4359 1418.2740 1487.1018 1492.9348 1496.8969 1500.8578 1505.7393 1511.5544 1747.8136 2967.1293 3057.8174 3061.5685 3068.8061 3073.0233 3084.3842 3093.2322 3119.0990 3130.8688 3140.8045 3150.0817 3170.3025 Zero-point correction (Hartree): 0.188585 3-ONO2-2-hexoxyl.RRptmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28695644 Electronic state : 2-A Cartesian coordinates (Angs): C -1.289872 -1.414375 0.166617 C -0.278072 -0.275240 0.044270 O -1.049401 -2.404014 -0.752724 C -2.731521 -0.955053 -0.104143 H -1.247444 -1.829467 1.183225 C -0.528464 0.892971 0.994096 O 0.962721 -0.947478 0.370742 H -0.232023 0.041563 -0.997083 N 2.109792 -0.301213 -0.034754 O 3.107061 -0.849284 0.314465 O 1.987535 0.707448 -0.674406 C -1.272420 2.067932 0.354806 H -1.072417 0.522522 1.867199 H 0.433493 1.253272 1.361492 C -0.418532 2.850824 -0.636461 H -2.179171 1.716217 -0.140479 H -1.602036 2.735655 1.151976 H -0.973492 3.697290 -1.038483 H 0.481351 3.231519 -0.153002 H -0.096410 2.232981 -1.473621 H -2.803166 -0.497067 -1.089241 H -3.033463 -0.236000 0.654139 H -3.393807 -1.815727 -0.062567 Rotational constants (GHz): 1.1954600 0.9369100 0.5901100 Vibrational harmonic frequencies (cm-1): 70.6097 74.3034 83.1501 98.1969 122.0438 173.5655 222.2804 235.8283 272.5354 287.3737 317.6997 363.3932 400.2522 421.8288 457.5852 498.9398 679.0903 744.6567 762.4327 822.1237 839.4335 901.6588 916.0766 937.8808 954.1332 997.5860 1029.0246 1046.2756 1065.8621 1098.4723 1143.0420 1149.4072 1188.1603 1234.6593 1269.6756 1287.9872 1327.2061 1347.4035 1376.1085 1382.1304 1392.4538 1402.0264 1423.7395 1427.1343 1487.3788 1490.1547 1492.5530 1504.1983 1506.4704 1509.2389 1753.4837 3003.6643 3055.2124 3068.4064 3071.0737 3080.5243 3098.6302 3108.9968 3121.4311 3138.7093 3143.4104 3163.3054 3171.4112 Zero-point correction (Hartree): 0.189575 3-ONO2-2-hexoxyl.RRptmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28559399 Electronic state : 2-A Cartesian coordinates (Angs): C 0.833848 1.599009 0.290874 C 0.116792 0.269077 0.048888 O 0.331980 2.595782 -0.506637 C 2.326213 1.533015 -0.069222 H 0.740952 1.873855 1.350644 C 0.570222 -0.874076 0.963286 O -1.260847 0.634831 0.315839 H 0.196728 0.009399 -1.007516 N -2.206719 -0.256243 -0.134059 O -3.321360 0.059663 0.139074 O -1.822785 -1.223844 -0.733282 C 1.103514 -2.106679 0.233417 H 1.327323 -0.501159 1.659442 H -0.282884 -1.163062 1.577832 C 2.409984 -1.872233 -0.514098 H 1.250726 -2.899557 0.968015 H 0.339009 -2.458702 -0.459012 H 2.741192 -2.784475 -1.008107 H 2.303508 -1.106159 -1.283317 H 3.203013 -1.555811 0.165631 H 2.444581 1.301075 -1.126060 H 2.815035 0.763900 0.523871 H 2.788497 2.494265 0.138168 Rotational constants (GHz): 1.3052700 0.8740200 0.5766200 Vibrational harmonic frequencies (cm-1): 68.1470 74.0728 83.7836 94.9748 149.1767 178.6761 209.9077 231.4948 269.5910 302.8031 333.6529 366.7483 394.5166 431.0832 475.3904 512.1480 661.6624 748.0721 773.4329 821.5714 855.1454 901.3750 908.0824 939.3590 954.4296 995.7206 1029.3383 1049.6567 1091.0728 1117.6149 1130.3453 1145.5682 1189.7212 1249.7358 1271.4112 1285.3715 1313.9731 1351.0420 1381.8189 1385.2492 1392.0717 1403.5800 1417.7413 1427.1710 1476.0770 1490.5085 1496.8788 1502.1378 1510.6018 1513.5444 1752.9467 3006.9014 3051.6218 3057.8632 3074.9524 3086.1286 3103.5173 3105.0410 3111.1924 3132.5614 3135.5888 3168.1561 3177.3119 Zero-point correction (Hartree): 0.189819 3-ONO2-2-hexoxyl.RRptmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28783726 Electronic state : 2-A Cartesian coordinates (Angs): C -0.293996 1.847292 -0.301049 C 0.034673 0.400801 0.062210 O 0.545463 2.732770 0.325571 C -1.708093 2.243732 0.155153 H -0.232862 1.974946 -1.390609 C -0.904574 -0.629632 -0.558286 O 1.383620 0.252623 -0.439248 H 0.066087 0.312228 1.148400 N 2.073147 -0.828806 0.065376 O 3.163636 -0.949589 -0.395822 O 1.521354 -1.509954 0.886368 C -1.927557 -1.175011 0.432999 H -1.408659 -0.190114 -1.424732 H -0.312257 -1.461614 -0.940609 C -2.888256 -2.156759 -0.222992 H -1.387037 -1.663834 1.246120 H -2.489429 -0.353639 0.882918 H -3.600529 -2.556790 0.496783 H -3.452991 -1.675087 -1.022522 H -2.344590 -2.995350 -0.659384 H -1.809120 2.101249 1.229800 H -2.443133 1.631136 -0.362905 H -1.883283 3.289171 -0.084047 Rotational constants (GHz): 1.1334800 0.8784900 0.5368500 Vibrational harmonic frequencies (cm-1): 57.2375 70.2529 86.2120 89.6827 126.2643 160.9417 219.7234 244.3099 259.6182 276.2284 322.8050 336.2909 394.6038 404.7531 459.1745 554.2210 673.9746 737.2917 747.0376 822.4160 852.6104 911.3153 922.6330 937.9061 953.5917 1017.6417 1041.7988 1046.3604 1075.7986 1105.6390 1145.2800 1150.4743 1192.8942 1243.3128 1268.1462 1295.9810 1322.5302 1339.0624 1366.3289 1385.9665 1393.8745 1405.2336 1416.1598 1429.4867 1482.2554 1494.5558 1498.8537 1504.3838 1507.7665 1514.8681 1753.5958 3005.7897 3046.4258 3058.7481 3064.6845 3080.5053 3090.7332 3107.5231 3110.8040 3127.9363 3139.5408 3162.2803 3172.8124 Zero-point correction (Hartree): 0.189514 3-ONO2-2-hexoxyl.RRptpm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28571072 Electronic state : 2-A Cartesian coordinates (Angs): C -1.000879 1.236503 -0.314604 C -0.026779 0.320171 0.422678 O -0.408431 2.438645 -0.621266 C -2.212442 1.597754 0.559597 H -1.354877 0.762813 -1.238506 C -0.556512 -1.031954 0.882065 O 1.033174 0.132148 -0.547435 H 0.380107 0.879193 1.264218 N 2.278341 -0.162211 -0.030981 O 3.096176 -0.361904 -0.872576 O 2.404369 -0.182639 1.161843 C -1.112037 -1.943406 -0.219428 H 0.272187 -1.530870 1.384704 H -1.311906 -0.860613 1.652569 C -2.593162 -1.753418 -0.535800 H -0.515630 -1.819923 -1.125718 H -0.964468 -2.976390 0.096317 H -2.934259 -2.511697 -1.239458 H -3.196511 -1.846400 0.369058 H -2.808112 -0.782478 -0.980041 H -1.875307 2.053754 1.489327 H -2.785025 0.701511 0.785065 H -2.846032 2.302681 0.027751 Rotational constants (GHz): 1.4028700 0.7931600 0.6030200 Vibrational harmonic frequencies (cm-1): 54.0038 77.7468 81.2857 114.1474 150.0597 158.7120 200.9677 229.7211 255.5981 288.4629 313.7886 372.6444 401.1975 419.2861 467.3436 567.5374 659.4123 742.9023 789.3355 816.3117 820.9896 883.7610 909.9109 933.6937 953.1035 993.6731 1024.3104 1042.7612 1077.8241 1100.1460 1115.7756 1146.9526 1193.6626 1252.1899 1274.1454 1279.4529 1333.2349 1357.0677 1382.3118 1386.2308 1392.9713 1406.2083 1420.6740 1430.1460 1480.6635 1496.2363 1498.2710 1503.2792 1508.2830 1517.6301 1755.1582 3024.0974 3062.0515 3068.8141 3072.0427 3082.7674 3103.2152 3115.7566 3118.7405 3129.5142 3143.1608 3162.7984 3176.7148 Zero-point correction (Hartree): 0.189751 3-ONO2-2-hexoxyl.RRptpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28735811 Electronic state : 2-A Cartesian coordinates (Angs): C 1.517761 -0.781389 -0.434403 C 0.332973 -0.366964 0.435279 O 1.363776 -2.058553 -0.916600 C 2.825393 -0.805447 0.374485 H 1.640210 -0.087395 -1.275953 C 0.452259 1.001434 1.093945 O -0.781085 -0.413370 -0.489379 H 0.178652 -1.142397 1.184448 N -2.027785 -0.549536 0.081155 O -2.913466 -0.487034 -0.712482 O -2.090139 -0.713263 1.268197 C 0.893067 2.157194 0.193377 H -0.511190 1.238623 1.548321 H 1.154577 0.895531 1.923389 C -0.064394 2.473803 -0.951970 H 0.992757 3.039589 0.827353 H 1.891908 1.965964 -0.206419 H 0.230126 3.394887 -1.453023 H -0.090021 1.679285 -1.695530 H -1.082637 2.603853 -0.581487 H 2.714812 -1.456355 1.240512 H 3.068682 0.200527 0.708949 H 3.631580 -1.179390 -0.250820 Rotational constants (GHz): 1.3088300 0.8726200 0.6608000 Vibrational harmonic frequencies (cm-1): 48.3886 67.8989 88.6086 113.7952 138.9698 174.2893 200.3382 233.0098 271.3021 294.4793 329.0438 343.0605 401.6002 412.9143 470.4889 584.8371 637.4760 744.9031 801.8644 818.2690 834.3720 873.1780 916.9001 931.3073 952.7681 989.3076 1023.4290 1039.0699 1062.4642 1095.6447 1124.9178 1151.7297 1195.8954 1254.4039 1273.5416 1288.9710 1313.7689 1364.1286 1383.9188 1388.4882 1393.4486 1407.6603 1423.6422 1432.6145 1478.4944 1496.0586 1497.8537 1503.8439 1508.1347 1514.5754 1752.8370 3014.4010 3058.8104 3065.3698 3070.1850 3080.9847 3092.5416 3110.9086 3118.7897 3131.0888 3148.9025 3161.3746 3173.9449 Zero-point correction (Hartree): 0.189703 3-ONO2-2-hexoxyl.RRptpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28877733 Electronic state : 2-A Cartesian coordinates (Angs): C -0.810959 1.567941 -0.345989 C -0.045410 0.461789 0.377642 O -0.053148 2.708279 -0.461866 C -2.076859 1.978742 0.422523 H -1.106800 1.236218 -1.349578 C -0.837528 -0.802523 0.670800 O 1.043605 0.173720 -0.533125 H 0.374825 0.884530 1.288828 N 2.171242 -0.381215 0.036280 O 3.013637 -0.647381 -0.761694 O 2.187046 -0.529613 1.226579 C -1.536534 -1.409852 -0.542530 H -0.154725 -1.534653 1.105915 H -1.567920 -0.573559 1.450579 C -2.187144 -2.744475 -0.202611 H -2.297508 -0.723201 -0.921272 H -0.811242 -1.543716 -1.347362 H -2.692902 -3.172202 -1.066714 H -1.440693 -3.461917 0.139506 H -2.923334 -2.627025 0.593871 H -1.820768 2.256405 1.444035 H -2.780295 1.149087 0.441385 H -2.539852 2.828770 -0.071314 Rotational constants (GHz): 1.1180000 0.8828600 0.5705200 Vibrational harmonic frequencies (cm-1): 55.1314 68.1447 77.9046 110.5959 126.4332 149.6311 194.7494 235.5984 251.9848 269.5983 302.6230 339.7497 362.4672 389.7760 467.4915 608.4082 670.0631 738.3524 752.4284 820.5441 854.7153 872.9283 906.6843 929.8406 952.0813 995.3696 1017.7806 1035.8358 1068.2800 1077.5045 1134.8191 1157.3536 1196.2409 1252.3844 1271.8527 1290.7837 1326.0845 1337.5327 1361.9840 1390.7617 1395.3405 1411.8336 1417.8179 1431.4961 1480.9493 1493.5721 1499.9285 1503.7501 1505.4686 1515.9735 1755.1281 3015.5630 3055.3956 3060.3175 3067.8974 3079.4085 3088.7827 3108.9885 3124.0690 3128.4931 3139.6348 3159.1190 3172.9037 Zero-point correction (Hartree): 0.189166 3-ONO2-2-hexoxyl.RRpttm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28508376 Electronic state : 2-A Cartesian coordinates (Angs): C 1.620509 -0.675576 -0.349635 C 0.363205 -0.339074 0.458551 O 1.563212 -1.970335 -0.807901 C 2.892794 -0.624946 0.514520 H 1.746838 0.012503 -1.192395 C 0.305066 1.045851 1.109340 O -0.690587 -0.513262 -0.519228 H 0.252718 -1.121358 1.209397 N -1.958279 -0.658876 -0.002680 O -2.802014 -0.730654 -0.840031 O -2.075395 -0.696807 1.191146 C -0.259820 2.168326 0.238368 H -0.297731 0.969515 2.012534 H 1.312713 1.311733 1.432152 C 0.509229 2.430416 -1.051138 H -1.305010 1.959718 0.001655 H -0.266926 3.073417 0.847095 H 0.160434 3.344474 -1.529523 H 1.577799 2.545169 -0.855819 H 0.375616 1.618374 -1.764639 H 2.752700 -1.202969 1.426562 H 3.128793 0.405202 0.768133 H 3.722392 -1.045155 -0.048310 Rotational constants (GHz): 1.3177900 0.8768900 0.6703900 Vibrational harmonic frequencies (cm-1): 23.0593 57.8343 74.5862 110.0041 132.2483 159.7302 218.7321 231.5371 267.0246 304.4054 332.5873 367.4574 384.5112 415.9980 453.8963 566.8564 697.6193 746.3985 789.3671 812.4764 822.8109 879.3100 914.8328 931.3725 949.9936 990.6789 1030.1170 1043.7809 1066.6288 1102.0135 1124.9862 1146.7047 1196.3134 1250.7774 1274.2876 1286.1699 1330.5891 1351.4131 1380.9865 1389.4433 1392.6425 1394.3643 1417.4905 1429.9894 1485.9413 1491.3731 1497.9688 1503.7825 1510.3670 1519.7739 1752.6838 3044.9537 3056.5370 3069.2360 3080.2172 3087.1138 3102.4059 3110.2831 3126.6863 3131.2845 3143.8486 3164.8255 3173.9071 Zero-point correction (Hartree): 0.189765 3-ONO2-2-hexoxyl.RRtmpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27851045 Electronic state : 2-A Cartesian coordinates (Angs): C -1.608047 -0.932844 0.040473 C -0.406319 -0.600029 0.949143 O -1.283646 -1.321535 -1.231010 C -2.732326 0.094567 0.108903 H -1.987650 -1.882960 0.463246 C 0.811409 -1.503940 0.782091 O -0.091450 0.816074 1.041070 H -0.774038 -0.737433 1.967259 N 0.129627 1.524392 -0.117770 O 0.459425 2.651363 0.084937 O -0.033400 0.966860 -1.165758 C 1.765360 -1.302504 -0.400176 H 1.389679 -1.445506 1.707444 H 0.399471 -2.515441 0.740810 C 2.819795 -0.225288 -0.161692 H 2.284329 -2.250170 -0.553638 H 1.204528 -1.107549 -1.309545 H 3.484782 -0.142669 -1.020240 H 2.396569 0.762301 0.014637 H 3.428188 -0.472424 0.709720 H -2.442721 1.015410 -0.392649 H -2.984810 0.324840 1.143621 H -3.612386 -0.301016 -0.392633 Rotational constants (GHz): 1.3364600 1.0928800 0.7810800 Vibrational harmonic frequencies (cm-1): 72.2260 81.0593 115.7570 137.6482 157.2721 168.5795 202.4076 207.8243 231.6584 282.1552 301.1387 331.5089 392.2232 441.1213 542.8044 560.6702 678.6585 750.2706 789.7177 808.1664 820.7416 873.2028 904.9007 930.7963 949.6497 998.3729 1008.9245 1051.5817 1098.6710 1114.6090 1126.9021 1156.9664 1183.4744 1233.2608 1263.1571 1301.8707 1311.4086 1358.5864 1378.2066 1387.4230 1405.8665 1412.7826 1421.7848 1433.6957 1477.4132 1484.1375 1496.2744 1503.7497 1506.7877 1510.8039 1751.5412 2921.5233 3052.4578 3067.2364 3073.5088 3078.6092 3090.4929 3095.2936 3127.1212 3149.0380 3155.1189 3162.2061 3165.9203 Zero-point correction (Hartree): 0.189655 3-ONO2-2-hexoxyl.RRtmpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28133280 Electronic state : 2-A Cartesian coordinates (Angs): C -0.992983 -1.506734 0.056299 C -0.199693 -0.561784 0.980132 O -0.455805 -1.680757 -1.190784 C -2.495043 -1.248586 0.057219 H -0.816761 -2.503652 0.504671 C 1.317666 -0.646895 0.862788 O -0.678667 0.808758 1.021754 H -0.476831 -0.852187 1.994514 N -0.762262 1.516239 -0.159841 O -0.952661 2.679732 0.009914 O -0.666551 0.912583 -1.190187 C 2.003241 0.102179 -0.276894 H 1.739808 -0.295811 1.807246 H 1.563017 -1.710248 0.787577 C 3.510399 -0.116543 -0.225507 H 1.605608 -0.226964 -1.233944 H 1.797282 1.171438 -0.191147 H 4.014135 0.429300 -1.021576 H 3.924727 0.219628 0.726280 H 3.752588 -1.174036 -0.339474 H -2.723008 -0.320920 -0.462724 H -2.875615 -1.181271 1.076115 H -3.001170 -2.061299 -0.458447 Rotational constants (GHz): 1.3079000 0.9627800 0.7051400 Vibrational harmonic frequencies (cm-1): 52.2489 86.6087 113.7920 130.5425 160.6326 176.0892 201.8283 218.3619 242.1951 257.9384 288.9975 319.1403 367.8826 450.4343 546.2886 605.3950 680.9052 734.4780 786.8372 814.0302 824.4783 889.0221 907.8941 932.2779 949.9927 1007.5359 1008.7359 1055.2675 1093.7329 1114.3348 1129.0697 1168.5118 1194.9364 1241.0361 1272.6538 1303.0528 1326.1665 1351.9999 1365.1179 1383.9235 1407.2716 1414.6119 1416.1700 1431.3343 1476.7011 1483.6901 1499.6238 1505.3865 1505.9185 1512.8226 1754.4590 2923.0382 3050.1920 3057.5292 3069.1724 3079.7966 3088.7181 3096.0130 3116.4869 3138.5959 3149.4798 3155.9352 3168.5291 Zero-point correction (Hartree): 0.189671 3-ONO2-2-hexoxyl.RRtpmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28834749 Electronic state : 2-A Cartesian coordinates (Angs): C -0.426534 1.319481 0.226407 C -0.241663 -0.181540 -0.022197 O -0.716514 2.014713 -0.920506 C 0.812835 2.002762 0.829501 H -1.248823 1.447546 0.944412 C -1.325110 -0.764254 -0.918106 O 0.991792 -0.419298 -0.738686 H -0.193422 -0.701182 0.931733 N 2.106346 -0.730054 0.016229 O 3.095151 -0.825661 -0.639604 O 1.975268 -0.877769 1.199907 C -2.741634 -0.509853 -0.405561 H -1.206771 -0.331842 -1.911794 H -1.148832 -1.838056 -1.002525 C -2.989619 -1.049673 0.998765 H -2.961111 0.559585 -0.441512 H -3.436125 -0.981124 -1.101533 H -4.037784 -0.951973 1.276745 H -2.722850 -2.106060 1.060453 H -2.403338 -0.518274 1.750141 H 1.648809 1.944575 0.134452 H 1.078521 1.501641 1.757800 H 0.592087 3.048119 1.026277 Rotational constants (GHz): 1.5731500 0.7302800 0.6250000 Vibrational harmonic frequencies (cm-1): 59.1074 68.9485 70.9210 93.5086 124.9889 188.0132 222.7770 263.1590 277.4295 283.2309 303.4344 318.1466 374.6117 440.2303 495.5555 617.5402 659.6660 743.4176 775.6772 813.8701 824.5595 897.9895 904.6789 933.8304 954.5986 998.4273 1015.2176 1034.5844 1055.7374 1089.9629 1106.3117 1164.7505 1174.6840 1244.0271 1264.7742 1298.8338 1341.3319 1366.1690 1367.5445 1382.3316 1386.3865 1399.7766 1420.9447 1432.9703 1484.5705 1491.3087 1499.5766 1508.7049 1513.9894 1514.3535 1753.1297 2999.8839 3056.9589 3065.8940 3073.3300 3082.7537 3099.0360 3119.4374 3125.9386 3137.3550 3146.0257 3164.3055 3177.0291 Zero-point correction (Hartree): 0.189699 3-ONO2-2-hexoxyl.RRtpmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28849045 Electronic state : 2-A Cartesian coordinates (Angs): C -0.138753 1.440372 0.196584 C -0.129874 -0.091536 0.253231 O -0.603355 1.923313 -1.000681 C 1.248404 2.074690 0.396751 H -0.782561 1.806675 1.008120 C -1.414264 -0.708747 -0.275253 O 0.913527 -0.614156 -0.601655 H 0.062073 -0.411176 1.275565 N 2.127503 -0.899212 -0.007729 O 2.955975 -1.239595 -0.791807 O 2.222377 -0.793099 1.183886 C -2.661379 -0.202353 0.443298 H -1.488870 -0.491773 -1.342041 H -1.338793 -1.792195 -0.167449 C -3.903479 -0.972304 0.013960 H -2.526713 -0.291082 1.525034 H -2.803101 0.858991 0.229665 H -4.795990 -0.594554 0.510200 H -4.055313 -0.887421 -1.062472 H -3.806426 -2.031462 0.254014 H 1.916821 1.778426 -0.409958 H 1.658135 1.740501 1.347464 H 1.156098 3.157128 0.396595 Rotational constants (GHz): 1.6577100 0.6615500 0.5452300 Vibrational harmonic frequencies (cm-1): 56.0684 63.9229 71.2891 86.9793 114.5117 138.6741 235.8519 254.6788 268.7147 274.9077 287.5447 314.0118 341.3061 381.1283 518.7600 622.2779 658.1148 739.7277 762.2906 812.8757 824.9174 897.6299 916.0728 935.4338 954.9678 1001.0541 1024.6535 1039.5740 1057.6985 1081.3225 1114.8131 1156.9272 1188.2661 1250.2671 1266.5682 1305.7991 1335.2176 1350.5706 1365.2138 1371.5142 1393.8474 1402.6042 1416.6498 1430.3160 1483.0489 1490.4180 1497.9382 1504.9070 1512.5333 1513.7207 1752.6656 3002.5944 3047.3378 3063.3461 3071.9335 3082.2036 3085.6713 3116.1605 3131.6155 3135.4310 3140.3321 3163.6559 3176.5252 Zero-point correction (Hartree): 0.189219 3-ONO2-2-hexoxyl.RRtppp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28651756 Electronic state : 2-A Cartesian coordinates (Angs): C -0.287385 1.611034 0.089154 C -0.112278 0.257296 0.786773 O -1.027733 1.530441 -1.061652 C 1.052157 2.226043 -0.359088 H -0.753608 2.298094 0.809656 C -1.418380 -0.339720 1.298485 O 0.479385 -0.692174 -0.126420 H 0.566508 0.390216 1.626289 N 1.846750 -0.881039 -0.032185 O 2.259661 -1.650669 -0.840343 O 2.452940 -0.286600 0.815420 C -2.579802 -0.450534 0.312531 H -1.188699 -1.325173 1.710209 H -1.723949 0.285983 2.140786 C -2.340616 -1.405759 -0.850794 H -3.450468 -0.783047 0.881317 H -2.833749 0.541394 -0.071704 H -3.253450 -1.534050 -1.431093 H -1.565856 -1.031678 -1.515809 H -2.029295 -2.386950 -0.489250 H 1.528622 1.587737 -1.100879 H 1.704288 2.322711 0.506368 H 0.876205 3.203894 -0.798996 Rotational constants (GHz): 1.4384800 0.8743800 0.6887100 Vibrational harmonic frequencies (cm-1): 63.3486 72.1231 83.6592 94.9527 131.9781 189.8935 239.5848 255.5819 275.7092 277.1228 306.6918 328.9087 376.8626 431.2562 555.7231 574.2770 683.3032 743.6931 805.5752 816.6827 842.4278 851.5167 905.2530 936.6435 953.6747 983.7257 1014.9181 1034.2665 1069.3119 1100.2121 1134.3631 1146.8512 1172.9641 1264.7502 1282.5805 1305.3114 1333.2992 1352.4507 1368.4634 1385.0327 1393.1491 1406.7225 1422.6716 1436.9227 1472.0560 1475.4417 1492.2407 1502.6392 1514.2899 1516.1119 1754.8532 3000.2686 3045.4575 3055.1474 3066.3651 3081.7165 3084.9333 3098.6337 3131.0261 3133.1048 3160.8840 3164.8504 3173.4346 Zero-point correction (Hartree): 0.189835 3-ONO2-2-hexoxyl.RRtppt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28739899 Electronic state : 2-A Cartesian coordinates (Angs): C 0.022761 1.616129 0.201538 C -0.045155 0.157088 0.668700 O -0.535727 1.808229 -1.035381 C 1.469528 2.122728 0.051241 H -0.477583 2.230573 0.963606 C -1.463289 -0.354443 0.872432 O 0.564439 -0.700987 -0.319332 H 0.511831 0.068124 1.598632 N 1.874211 -1.081525 -0.097238 O 2.309081 -1.762262 -0.971016 O 2.417325 -0.713082 0.907285 C -2.377212 -0.280235 -0.345661 H -1.394703 -1.389271 1.216024 H -1.898738 0.218696 1.695833 C -3.724490 -0.933586 -0.064899 H -2.529505 0.763588 -0.630602 H -1.892935 -0.763249 -1.194840 H -4.385005 -0.863379 -0.927493 H -3.601222 -1.989693 0.178399 H -4.222944 -0.454270 0.779154 H 1.987711 1.555832 -0.719882 H 1.987788 2.000338 1.000071 H 1.462026 3.172111 -0.230794 Rotational constants (GHz): 1.4983100 0.7464400 0.5865800 Vibrational harmonic frequencies (cm-1): 58.8661 63.9847 85.2637 91.5271 96.0419 148.2261 242.5552 243.9167 268.9401 278.6482 290.6705 318.3412 324.1265 425.6807 559.7958 613.5077 683.6246 740.5829 783.3590 816.1137 835.9789 874.9205 909.6864 937.6148 956.0951 988.6500 1031.2471 1033.7978 1065.2380 1086.9396 1142.0926 1156.8668 1183.8268 1271.1085 1283.6752 1314.3576 1328.5821 1343.7154 1355.0033 1367.5683 1395.5478 1414.5681 1415.9207 1433.4976 1472.9707 1476.3578 1491.1209 1504.7815 1509.6440 1515.1857 1754.4363 2995.2144 3049.2966 3055.6022 3059.3250 3081.9157 3088.9298 3106.6365 3128.1139 3134.7188 3139.3286 3164.9415 3173.7932 Zero-point correction (Hartree): 0.189458 3-ONO2-2-hexoxyl.RRtptm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28749965 Electronic state : 2-A Cartesian coordinates (Angs): C -1.506689 -1.213548 0.269639 C -0.093643 -0.626753 0.310022 O -1.797910 -1.806516 -0.932316 C -2.609037 -0.166877 0.503500 H -1.584994 -1.963398 1.070296 C 0.960189 -1.622666 -0.150863 O -0.018960 0.486523 -0.613586 H 0.120436 -0.263314 1.313882 N -0.128391 1.755056 -0.085730 O -0.075178 2.606421 -0.916322 O -0.249153 1.875348 1.102901 C 2.373329 -1.310592 0.336663 H 0.663534 -2.610426 0.208131 H 0.922736 -1.665541 -1.240944 C 2.879261 0.081910 -0.027031 H 2.408981 -1.434992 1.421902 H 3.047469 -2.060782 -0.079124 H 3.932367 0.185075 0.230247 H 2.766971 0.277962 -1.093462 H 2.338892 0.859075 0.515437 H -2.606015 0.564738 -0.302671 H -2.423704 0.338896 1.449004 H -3.578790 -0.655743 0.530412 Rotational constants (GHz): 1.1766500 1.0433400 0.6530100 Vibrational harmonic frequencies (cm-1): 50.7387 59.9594 69.8937 80.7480 122.5714 167.2127 247.6281 259.8913 270.0673 290.5513 303.9488 323.5580 353.3474 434.6060 503.6350 561.6577 682.3014 741.1900 782.1969 815.3436 857.8647 880.2541 896.7726 921.8984 955.8534 991.7869 1016.5315 1025.6123 1042.7339 1088.7142 1109.7798 1153.6937 1178.7877 1236.0775 1269.4249 1294.2528 1325.4432 1350.3977 1361.6438 1382.9426 1391.9209 1405.8479 1421.0659 1429.5000 1478.7312 1482.0763 1493.8681 1504.1335 1511.5381 1521.2386 1749.6432 2992.6596 3054.8890 3062.3938 3068.1277 3082.2027 3093.2222 3110.0198 3126.0435 3129.7325 3139.6494 3163.1165 3176.6268 Zero-point correction (Hartree): 0.189201 3-ONO2-2-hexoxyl.RRtptp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28912015 Electronic state : 2-A Cartesian coordinates (Angs): C -1.222460 -1.425656 0.359086 C 0.052178 -0.587209 0.237809 O -1.554813 -2.062758 -0.808240 C -2.459664 -0.597402 0.748141 H -1.060421 -2.173117 1.149479 C 1.215726 -1.394710 -0.311394 O -0.164537 0.491891 -0.699994 H 0.294083 -0.161792 1.208588 N -0.474143 1.730182 -0.173926 O -0.684002 2.548045 -1.012826 O -0.493066 1.859231 1.019386 C 2.499980 -0.589145 -0.488755 H 1.386078 -2.216984 0.389519 H 0.910029 -1.839002 -1.259975 C 2.966796 0.103312 0.787087 H 3.277810 -1.266685 -0.842712 H 2.352661 0.150257 -1.276673 H 3.943101 0.563685 0.644821 H 2.278604 0.891827 1.095145 H 3.049499 -0.607787 1.611459 H -2.690129 0.119900 -0.037898 H -2.252716 -0.063018 1.673048 H -3.313592 -1.254978 0.884226 Rotational constants (GHz): 1.1547500 1.0046800 0.6586700 Vibrational harmonic frequencies (cm-1): 44.9785 64.3874 64.5432 75.8029 123.2353 167.2240 222.5220 252.2206 255.6648 287.4135 295.0303 303.5333 357.4121 440.4393 514.1054 564.5740 658.0638 744.2946 768.1273 815.4698 870.4799 876.2761 893.7016 920.8437 954.5547 986.0703 1012.8353 1031.8612 1036.9753 1080.2680 1104.1849 1165.5481 1177.2597 1235.9574 1271.5873 1290.5887 1333.8696 1353.5878 1365.1372 1381.6281 1391.1296 1407.7123 1421.2789 1433.0424 1478.4560 1482.2334 1497.5174 1506.9510 1510.5785 1515.3312 1751.2491 2989.7152 3055.4557 3056.1044 3075.0747 3081.0088 3102.2693 3108.2944 3126.7938 3137.7155 3149.0262 3161.6309 3175.5759 Zero-point correction (Hartree): 0.189034 3-ONO2-2-hexoxyl.RRttmm ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28862391 Electronic state : 2-A Cartesian coordinates (Angs): C -0.807941 1.463777 0.158162 C -0.152571 0.079121 0.101779 O -1.086899 1.984096 -1.078027 C -0.053716 2.464731 1.032988 H -1.807327 1.309334 0.604407 C -0.821159 -0.875888 -0.870961 O 1.207430 0.336310 -0.322342 H -0.117917 -0.331286 1.109793 N 2.134050 -0.626443 0.019681 O 3.221014 -0.401331 -0.410523 O 1.767366 -1.548232 0.694861 C -2.293515 -1.139799 -0.555534 H -0.723463 -0.454467 -1.871206 H -0.273020 -1.819100 -0.846771 C -2.531608 -1.649450 0.862557 H -2.879002 -0.235536 -0.733702 H -2.659585 -1.877585 -1.269842 H -3.566395 -1.959392 0.998793 H -1.890841 -2.505680 1.079334 H -2.321860 -0.884853 1.612798 H 0.900285 2.712269 0.573772 H 0.134450 2.037442 2.017465 H -0.641903 3.372268 1.141686 Rotational constants (GHz): 1.2866400 0.8359800 0.6090000 Vibrational harmonic frequencies (cm-1): 54.0674 63.1629 70.9582 83.9171 116.4141 175.3793 213.4620 218.3438 247.7256 285.0138 305.9397 332.7410 367.6976 453.4380 475.2076 603.5799 650.6527 753.8071 772.8381 819.8527 827.5431 885.9243 899.3089 926.5679 960.5085 971.3793 1005.2940 1040.5446 1069.8004 1096.8574 1109.3515 1162.9728 1178.0830 1200.8859 1257.8716 1293.3553 1313.1872 1352.2193 1360.5074 1383.5165 1393.2567 1404.5546 1420.8033 1427.6323 1486.4548 1487.6743 1499.7176 1503.6139 1508.8218 1514.6768 1754.0373 2941.2247 3055.3697 3068.5676 3077.8680 3078.9037 3099.0342 3116.3672 3125.3596 3133.8963 3137.8396 3157.1813 3173.6912 Zero-point correction (Hartree): 0.188920 3-ONO2-2-hexoxyl.RRttmp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28663701 Electronic state : 2-A Cartesian coordinates (Angs): C -0.828695 1.295947 0.274871 C -0.013546 0.003914 0.339668 O -1.341682 1.555968 -0.971959 C -0.025165 2.539990 0.688474 H -1.661274 1.194367 0.984559 C -0.717454 -1.199465 -0.266779 O 1.201700 0.284293 -0.391910 H 0.248068 -0.186392 1.381089 N 2.287628 -0.504729 -0.077438 O 3.238627 -0.282631 -0.758452 O 2.172228 -1.293399 0.819730 C -2.049278 -1.533397 0.421521 H -0.881040 -0.995504 -1.326649 H -0.036463 -2.046383 -0.195314 C -3.268987 -0.921912 -0.262508 H -2.170357 -2.616181 0.439858 H -2.010378 -1.224601 1.470286 H -4.185102 -1.183680 0.265778 H -3.215658 0.165239 -0.319927 H -3.352705 -1.292612 -1.284262 H 0.747390 2.747687 -0.046789 H 0.445205 2.351144 1.652715 H -0.689316 3.395709 0.769973 Rotational constants (GHz): 1.5375100 0.7487600 0.5736300 Vibrational harmonic frequencies (cm-1): 62.4290 78.0425 81.8692 86.8457 121.7945 161.3035 201.7632 206.7355 227.3259 272.8168 295.0090 324.8568 359.8558 444.8620 462.2213 589.8127 647.1360 761.4996 770.1051 808.5399 820.3669 893.0276 915.7183 948.5859 968.3928 986.6361 1016.7532 1042.1455 1058.6964 1098.6458 1101.8909 1159.1298 1175.0355 1236.7168 1258.8193 1297.9201 1345.1513 1360.1693 1377.5701 1383.6555 1388.3156 1398.2436 1422.7906 1430.2522 1481.7193 1492.8983 1498.4268 1505.8744 1506.0929 1511.1610 1753.2847 3003.1514 3049.1864 3066.1874 3077.0320 3082.6854 3099.2642 3104.2593 3130.4123 3134.4659 3137.9838 3163.5848 3181.6021 Zero-point correction (Hartree): 0.189153 3-ONO2-2-hexoxyl.RRttmt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28898904 Electronic state : 2-A Cartesian coordinates (Angs): C -0.233425 1.739224 0.181286 C -0.000009 0.227950 0.304312 O -0.645565 2.125012 -1.066637 C 0.941961 2.583235 0.673166 H -1.105038 1.965231 0.821204 C -1.102961 -0.617304 -0.302887 O 1.245882 -0.001071 -0.395901 H 0.149471 -0.016771 1.356066 N 1.935428 -1.140589 -0.036771 O 2.913248 -1.319792 -0.691680 O 1.502785 -1.800486 0.867137 C -2.453328 -0.414793 0.378549 H -1.179017 -0.372386 -1.363124 H -0.813217 -1.666211 -0.221475 C -3.488190 -1.415470 -0.119798 H -2.336471 -0.514384 1.461488 H -2.814015 0.598226 0.190198 H -4.456216 -1.254587 0.352080 H -3.620269 -1.326405 -1.198477 H -3.173320 -2.437040 0.094307 H 1.791271 2.459891 0.005586 H 1.237685 2.270521 1.674086 H 0.656057 3.631685 0.694340 Rotational constants (GHz): 1.2101500 0.8038800 0.5473600 Vibrational harmonic frequencies (cm-1): 49.7329 66.7448 69.1850 79.0131 94.3498 151.1080 202.8955 223.3738 249.4531 258.9633 292.2459 325.1982 372.2470 412.4141 510.3826 601.8721 657.2432 742.9261 772.6331 819.0711 824.8324 904.4237 914.9107 938.4235 958.8599 978.8078 1014.7607 1061.8453 1075.7019 1090.1687 1115.8001 1165.0974 1183.1133 1204.2970 1264.5235 1301.7497 1318.6440 1333.7290 1363.8503 1375.3436 1398.9316 1404.0523 1416.1256 1426.1429 1486.5324 1488.3916 1497.0770 1503.4715 1504.3210 1511.7466 1754.2741 2947.2135 3046.8219 3063.5707 3075.8424 3080.0994 3087.0073 3106.4307 3125.7686 3133.6593 3140.5083 3158.1194 3173.4847 Zero-point correction (Hartree): 0.188791 3-ONO2-2-hexoxyl.RRttpp ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28729879 Electronic state : 2-A Cartesian coordinates (Angs): C 1.578733 -0.995113 0.231526 C 0.272044 -0.367558 0.724907 O 2.104139 -0.372863 -0.871419 C 1.391799 -2.463440 -0.196357 H 2.290261 -0.970103 1.068568 C 0.436314 1.050646 1.254824 O -0.626233 -0.432790 -0.403810 H -0.129184 -1.004339 1.513444 N -1.968228 -0.349254 -0.104095 O -2.659451 -0.297658 -1.072266 O -2.290679 -0.346835 1.052092 C 1.125878 2.060262 0.338359 H -0.550179 1.422868 1.537652 H 1.003038 0.959588 2.185265 C 0.363269 2.378813 -0.943603 H 1.257110 2.976866 0.916677 H 2.133194 1.714398 0.090600 H 0.819684 3.222487 -1.459633 H 0.356822 1.529953 -1.623171 H -0.672798 2.644449 -0.722751 H 0.701610 -2.520267 -1.033979 H 0.988921 -3.022534 0.646819 H 2.348693 -2.889079 -0.485543 Rotational constants (GHz): 1.2728600 0.9536300 0.7105000 Vibrational harmonic frequencies (cm-1): 51.1130 70.7856 79.3440 99.7342 151.0320 182.1707 208.2906 215.6237 261.6056 287.0380 303.4064 337.1888 376.8539 440.9176 551.7546 569.5146 680.7417 769.8401 808.0686 816.7378 831.3939 855.2125 914.7007 941.2645 957.8972 976.6151 1021.1284 1032.7320 1074.8595 1104.1109 1129.1472 1140.6677 1173.3468 1262.9423 1278.2974 1299.2529 1342.5029 1360.0644 1368.9185 1384.6451 1388.1059 1404.7602 1420.9576 1435.6623 1479.8423 1483.4718 1494.8858 1504.3909 1505.9065 1516.5454 1751.7691 3003.1324 3046.7367 3058.9338 3060.1717 3082.2668 3085.4759 3105.1547 3106.8738 3126.0335 3159.3920 3164.7539 3179.9493 Zero-point correction (Hartree): 0.189718 3-ONO2-2-hexoxyl.RRttpt ~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28791997 Electronic state : 2-A Cartesian coordinates (Angs): C -0.102265 1.844343 0.286863 C 0.121753 0.370490 0.639858 O -0.687695 2.031622 -0.938806 C 1.222210 2.626937 0.212019 H -0.716330 2.281055 1.086753 C -1.163700 -0.420598 0.820971 O 0.914606 -0.164007 -0.442308 H 0.715419 0.330470 1.552472 N 1.670137 -1.276173 -0.134562 O 2.260459 -1.711749 -1.072088 O 1.662158 -1.670536 0.998962 C -2.115881 -0.394791 -0.369833 H -0.896417 -1.451995 1.060475 H -1.667079 -0.023950 1.707473 C -3.304146 -1.322312 -0.148882 H -2.474066 0.624059 -0.536994 H -1.577060 -0.680681 -1.274124 H -3.992852 -1.290165 -0.991504 H -2.973720 -2.354234 -0.024062 H -3.857744 -1.040462 0.748066 H 1.851078 2.215231 -0.573123 H 1.731326 2.542390 1.170993 H 1.022434 3.674434 0.003460 Rotational constants (GHz): 1.1325600 0.9132400 0.6033200 Vibrational harmonic frequencies (cm-1): 52.3859 72.3180 78.0432 98.4551 113.7213 153.2545 205.0795 217.0156 251.4881 256.5694 295.2027 323.8765 347.3776 437.3307 558.0617 592.0394 700.0206 744.1855 784.4571 820.5547 835.2376 873.3085 916.1925 945.6820 959.2731 982.3783 1024.2284 1040.5069 1067.7496 1093.0854 1137.3676 1147.7769 1181.1037 1267.1319 1280.8433 1315.7173 1330.0462 1354.7865 1359.5422 1368.9439 1391.0835 1413.6103 1416.5438 1435.0272 1480.5021 1483.6883 1494.4263 1505.5917 1506.9738 1511.9429 1752.7738 3001.2161 3051.1139 3055.7692 3059.3642 3081.6689 3091.2839 3106.2531 3113.0251 3127.6940 3139.1591 3164.0753 3178.8399 Zero-point correction (Hartree): 0.189416 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 3-ONO2-2-hexoxyl_ts1.RRmptt 9.304e+43 0.00 0.00 9.304e+43 25.4 3-ONO2-2-hexoxyl_ts1.RRmptp 1.359e+44 0.37 0.37 7.332e+43 20 3-ONO2-2-hexoxyl_ts1.RRpptp 1.700e+44 0.90 0.90 3.731e+43 10.2 3-ONO2-2-hexoxyl_ts1.RRpptt 8.592e+43 0.60 0.60 3.107e+43 8.47 3-ONO2-2-hexoxyl_ts1.RRmptm 8.048e+43 0.58 0.58 3.039e+43 8.29 3-ONO2-2-hexoxyl_ts1.RRmpmt 4.997e+43 0.50 0.50 2.135e+43 5.82 3-ONO2-2-hexoxyl_ts1.RRtptt 7.074e+43 1.00 1.00 1.311e+43 3.57 3-ONO2-2-hexoxyl_ts1.RRmpmm 2.048e+43 0.34 0.34 1.148e+43 3.13 3-ONO2-2-hexoxyl_ts1.RRtpmt 3.180e+43 0.67 0.67 1.018e+43 2.78 3-ONO2-2-hexoxyl_ts1.RRtptp 6.783e+43 1.28 1.28 7.796e+42 2.13 3-ONO2-2-hexoxyl_ts1.RRpptm 5.743e+43 1.18 1.18 7.777e+42 2.12 3-ONO2-2-hexoxyl_ts1.RRpppt 5.562e+43 1.20 1.20 7.380e+42 2.01 3-ONO2-2-hexoxyl_ts1.RRmppt 3.103e+43 1.07 1.07 5.062e+42 1.38 3-ONO2-2-hexoxyl_ts1.RRtpmm 2.300e+43 0.97 0.97 4.468e+42 1.22 3-ONO2-2-hexoxyl_ts1.RRtppt 4.920e+43 1.52 1.52 3.764e+42 1.03 3-ONO2-2-hexoxyl_ts1.RRtptm 5.266e+43 1.61 1.61 3.457e+42 0.943 3-ONO2-2-hexoxyl_ts1.RRtpmp 2.748e+43 1.54 1.54 2.053e+42 0.56 3-ONO2-2-hexoxyl_ts1.RRppmt 5.487e+43 1.95 1.95 2.042e+42 0.557 3-ONO2-2-hexoxyl_ts1.RRpppp 2.287e+43 2.18 2.18 5.795e+41 0.158 3-ONO2-2-hexoxyl_ts1.RRtppp 4.324e+43 3.19 3.19 1.977e+41 0.0539 3-ONO2-2-hexoxyl_ts1.RRttmp 2.433e+43 2.92 2.92 1.769e+41 0.0482 3-ONO2-2-hexoxyl_ts1.RRmppp 4.092e+43 3.28 3.28 1.606e+41 0.0438 3-ONO2-2-hexoxyl_ts1.RRpppm 3.089e+43 3.27 3.27 1.236e+41 0.0337 3-ONO2-2-hexoxyl_ts1.RRpmtt 9.167e+43 3.94 3.94 1.187e+41 0.0324 3-ONO2-2-hexoxyl_ts1.RRmtpt 7.866e+43 4.24 4.24 6.084e+40 0.0166 3-ONO2-2-hexoxyl_ts1.RRpmtp 5.125e+43 4.05 4.05 5.456e+40 0.0149 3-ONO2-2-hexoxyl_ts1.RRtmtt 7.248e+43 4.34 4.34 4.740e+40 0.0129 3-ONO2-2-hexoxyl_ts1.RRtppm 2.637e+43 3.98 3.98 3.165e+40 0.00863 3-ONO2-2-hexoxyl_ts1.RRtmtp 5.255e+43 4.64 4.64 2.092e+40 0.00571 3-ONO2-2-hexoxyl_ts1.RRpmtm 4.000e+43 4.52 4.52 1.947e+40 0.00531 3-ONO2-2-hexoxyl_ts1.RRtmmt 4.074e+43 4.56 4.56 1.835e+40 0.005 3-ONO2-2-hexoxyl_ts1.RRmmtt 8.886e+43 5.07 5.07 1.705e+40 0.00465 3-ONO2-2-hexoxyl_ts1.RRpmmt 5.014e+43 4.75 4.75 1.655e+40 0.00451 3-ONO2-2-hexoxyl_ts1.RRmmtp 5.466e+43 5.19 5.19 8.567e+39 0.00234 3-ONO2-2-hexoxyl_ts1.RRmmmt 3.206e+43 4.89 4.89 8.356e+39 0.00228 3-ONO2-2-hexoxyl_ts1.RRtmmm 3.229e+43 5.32 5.32 4.016e+39 0.0011 3-ONO2-2-hexoxyl_ts1.RRmmmm 3.598e+43 5.49 5.49 3.372e+39 0.00092 3-ONO2-2-hexoxyl_ts1.RRmmtm 5.162e+43 5.90 5.90 2.436e+39 0.000664 3-ONO2-2-hexoxyl_ts1.RRtmtm 4.626e+43 5.85 5.85 2.367e+39 0.000645 3-ONO2-2-hexoxyl_ts1.RRtmmp 3.028e+43 5.74 5.74 1.870e+39 0.00051 3-ONO2-2-hexoxyl_ts1.RRmmmp 1.207e+43 6.48 6.48 2.147e+38 5.85e-05 3-ONO2-2-hexoxyl_ts1.RRpmpt 3.716e+43 7.19 7.19 1.985e+38 5.41e-05 3-ONO2-2-hexoxyl_ts1.RRtmpt 2.623e+43 8.10 8.10 2.987e+37 8.14e-06 3-ONO2-2-hexoxyl_ts1.RRpmpm 2.374e+43 8.84 8.84 7.761e+36 2.12e-06 3-ONO2-2-hexoxyl_ts1.RRmmpt 2.192e+43 8.88 8.88 6.766e+36 1.84e-06 3-ONO2-2-hexoxyl_ts1.RRmmpp 1.245e+43 10.57 10.57 2.189e+35 5.97e-08 Total 3.667e+44 100 3-ONO2-2-hexoxyl_ts1.RRmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26270639 Electronic state : 2-A Cartesian coordinates (Angs): C 0.311274 1.763351 -0.495301 C 0.114474 -0.272708 -0.514852 O 1.308274 1.845687 -1.243305 C 0.408250 2.219081 0.941566 H -0.695197 1.836150 -0.944887 C 0.709497 -0.826280 0.746387 O -1.172801 -0.646836 -0.898224 H 0.695622 -0.406740 -1.417441 N -2.206911 -0.489343 0.030596 O -3.215598 -1.006099 -0.319530 O -1.969330 0.138918 1.019847 C 2.238348 -0.787596 0.684059 H 0.342428 -0.293418 1.619945 H 0.364464 -1.863425 0.843490 C 2.830257 -1.846810 -0.238684 H 2.556926 0.204824 0.358224 H 2.623991 -0.928746 1.693857 H 3.917441 -1.790627 -0.245321 H 2.546595 -2.848394 0.087074 H 2.494063 -1.722444 -1.268257 H 1.353546 1.902750 1.378787 H -0.426665 1.877325 1.545615 H 0.398206 3.310574 0.925386 Rotational constants (GHz): 1.3444600 0.7690700 0.6088300 Vibrational harmonic frequencies (cm-1): i438.3128 49.4406 56.9839 72.2353 106.6084 122.3154 151.9352 214.3180 218.6664 226.4603 253.0825 313.1265 349.9133 384.0052 424.2332 452.6916 508.6315 646.4951 762.6260 772.7300 812.9668 836.8546 869.6121 886.5808 902.5203 920.9763 965.2984 1007.6324 1051.9164 1086.6800 1124.5279 1136.3826 1146.4115 1163.0563 1249.7792 1303.2730 1348.7658 1349.9628 1385.3226 1389.8550 1397.5136 1421.1727 1431.3180 1473.9989 1477.7639 1489.6240 1495.2164 1507.2251 1508.2217 1548.1230 1779.1680 2942.7429 3022.5649 3063.3501 3073.0105 3073.7212 3107.8910 3133.0355 3141.5541 3142.1050 3143.5204 3187.1828 3207.7219 Zero-point correction (Hartree): 0.186337 3-ONO2-2-hexoxyl_ts1.RRmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26154160 Electronic state : 2-A Cartesian coordinates (Angs): C 0.401734 1.671478 -0.261226 C 0.036149 -0.299384 -0.608539 O 1.218315 1.866872 -1.189490 C 0.840109 1.822095 1.175984 H -0.661966 1.896197 -0.447864 C 0.561515 -1.221197 0.465135 O -1.310628 -0.402216 -0.959110 H 0.552670 -0.341525 -1.559522 N -2.242598 -0.270947 0.076344 O -3.349867 -0.517430 -0.270498 O -1.830567 0.074583 1.145180 C 1.903238 -1.836609 0.064380 H 0.648181 -0.713378 1.424763 H -0.183422 -2.009735 0.602958 C 3.042765 -0.825673 0.022598 H 2.139798 -2.628074 0.776662 H 1.794568 -2.319541 -0.909149 H 3.959429 -1.290113 -0.337500 H 2.812511 0.019360 -0.628464 H 3.241181 -0.431771 1.020224 H 1.827596 1.388963 1.318626 H 0.125692 1.393943 1.873763 H 0.910848 2.893577 1.372441 Rotational constants (GHz): 1.4938600 0.7556200 0.6245000 Vibrational harmonic frequencies (cm-1): i460.0641 61.3345 72.7622 95.2033 120.2750 135.8425 175.7262 218.0206 235.6606 251.6270 267.4049 305.0798 336.1311 417.6047 424.0491 470.1387 502.6884 643.4329 760.1180 774.8139 809.7252 859.9752 876.1649 889.9351 902.5765 915.9174 962.1928 1010.6281 1058.8634 1086.4868 1115.3453 1132.1650 1153.3770 1165.2722 1259.8855 1297.3552 1343.5493 1354.8484 1376.7795 1385.5014 1392.3361 1423.4264 1427.3330 1466.7070 1475.3991 1486.8670 1498.1497 1509.3560 1515.9557 1539.1154 1778.0590 2961.2988 3057.0767 3059.6318 3064.9777 3073.5845 3097.6626 3123.9648 3130.1795 3139.0261 3146.4932 3186.0651 3192.5416 Zero-point correction (Hartree): 0.186741 3-ONO2-2-hexoxyl_ts1.RRmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26356451 Electronic state : 2-A Cartesian coordinates (Angs): C 0.209458 1.852160 -0.078667 C -0.092691 -0.031255 -0.823629 O 0.987063 2.265280 -0.963810 C 0.691410 1.723585 1.347625 H -0.872746 2.041567 -0.194036 C 0.761809 -0.993337 -0.054060 O -1.452673 -0.287456 -0.991235 H 0.248312 0.206382 -1.823567 N -2.219489 -0.535286 0.152285 O -3.312161 -0.917422 -0.106657 O -1.711261 -0.323984 1.213773 C 2.223314 -0.859973 -0.476027 H 0.661338 -0.850488 1.020421 H 0.398116 -2.005913 -0.267966 C 3.140164 -1.693945 0.407435 H 2.323570 -1.167913 -1.518681 H 2.513600 0.191928 -0.439391 H 4.176993 -1.613882 0.085676 H 3.083616 -1.362149 1.445136 H 2.859448 -2.747622 0.379962 H 1.694361 1.300573 1.375244 H 0.014015 1.143635 1.966925 H 0.747260 2.736141 1.751644 Rotational constants (GHz): 1.3520800 0.7320900 0.5947900 Vibrational harmonic frequencies (cm-1): i438.9139 54.8934 64.0138 72.3891 96.9486 130.2665 150.7544 214.0894 229.5873 234.9507 267.1432 274.2531 341.8758 367.4760 408.0308 474.3625 508.6691 647.1166 745.9056 764.6741 811.5483 847.3587 869.6732 885.1304 901.1559 930.2526 972.2675 1017.7195 1053.4253 1080.4079 1124.5713 1138.3051 1160.5316 1171.7306 1255.4791 1300.1445 1332.6230 1351.8696 1378.0566 1392.1681 1399.4724 1417.5485 1431.0982 1473.3905 1475.9402 1489.8384 1500.2930 1505.0822 1517.4159 1549.0505 1779.8618 2944.1843 3025.9308 3058.8425 3065.8613 3072.1533 3098.4759 3124.6053 3131.1108 3139.5796 3141.6446 3188.5411 3193.6643 Zero-point correction (Hartree): 0.186230 3-ONO2-2-hexoxyl_ts1.RRmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25482776 Electronic state : 2-A Cartesian coordinates (Angs): C -2.069284 -0.522665 0.139080 C -0.476730 -0.007748 -1.008004 O -2.940581 -0.317463 -0.735319 C -2.080246 0.315097 1.397957 H -1.658770 -1.541438 0.247651 C -0.151974 1.450564 -0.816807 O 0.543267 -0.967618 -1.025019 H -1.003752 -0.199674 -1.933212 N 1.186702 -1.302561 0.169493 O 2.158209 -1.960593 -0.007791 O 0.693160 -0.926211 1.189571 C 0.732338 1.931581 0.334390 H 0.310607 1.769506 -1.760178 H -1.126007 1.942444 -0.787603 C 2.224867 1.737429 0.082669 H 0.544007 2.999777 0.451837 H 0.437001 1.462829 1.269206 H 2.809131 2.115947 0.919839 H 2.505382 0.695018 -0.061923 H 2.533262 2.278623 -0.812724 H -2.164338 1.372794 1.154231 H -1.219061 0.137494 2.032086 H -2.980648 0.034137 1.947097 Rotational constants (GHz): 1.3624100 0.8811400 0.7050200 Vibrational harmonic frequencies (cm-1): i469.2318 66.3205 80.4007 93.6937 126.3752 141.3565 162.8312 188.3748 210.0154 223.7440 254.7474 301.4984 330.6698 375.8739 404.6349 508.8144 543.5175 636.1250 759.1407 765.6714 808.0341 852.2217 854.0688 883.0062 891.5718 902.2734 956.6649 1013.5953 1061.8711 1074.8060 1109.0586 1130.1146 1159.1236 1173.2493 1266.3393 1305.7901 1343.2487 1372.1612 1385.5703 1396.2677 1396.6637 1425.2014 1435.8296 1462.8623 1481.5214 1482.6179 1494.7006 1503.9714 1510.0726 1537.3499 1778.3886 2953.2480 3010.5140 3070.7917 3074.8024 3078.7848 3100.6541 3130.4190 3139.8139 3150.3259 3159.4732 3196.8811 3201.3574 Zero-point correction (Hartree): 0.186557 3-ONO2-2-hexoxyl_ts1.RRmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25731188 Electronic state : 2-A Cartesian coordinates (Angs): C -2.055708 -0.430563 0.163055 C -0.425244 -0.193107 -1.019605 O -2.903923 -0.138837 -0.709339 C -1.928213 0.449485 1.386460 H -1.787027 -1.490845 0.308465 C 0.119040 1.203132 -0.891457 O 0.480106 -1.258941 -0.997408 H -0.987467 -0.361340 -1.928233 N 1.144799 -1.551263 0.203036 O 2.145478 -2.165032 0.032740 O 0.622933 -1.201496 1.217809 C 1.113437 1.529484 0.217684 H 0.600589 1.416957 -1.854440 H -0.746910 1.866685 -0.839207 C 1.558102 2.983760 0.120106 H 0.672418 1.340760 1.193967 H 1.989244 0.881816 0.134336 H 2.277361 3.227503 0.899870 H 2.025126 3.186959 -0.844288 H 0.706017 3.656417 0.225753 H -1.880094 1.498777 1.099199 H -1.083495 0.184828 2.012334 H -2.844575 0.311616 1.963112 Rotational constants (GHz): 1.0765600 0.9521500 0.6551900 Vibrational harmonic frequencies (cm-1): i462.6327 48.7933 67.5123 94.6345 123.1862 139.7544 166.6853 195.4030 213.2044 235.0815 250.8782 262.8822 322.1874 359.6298 405.2735 505.8849 574.2928 637.2283 746.8156 759.0484 801.7069 856.5406 870.5560 883.0953 891.7610 901.1781 968.5604 1015.2333 1054.9483 1074.8474 1122.3104 1137.7219 1158.3548 1169.4146 1275.9288 1318.7369 1340.1792 1345.5747 1377.9242 1393.0397 1405.2019 1416.3950 1431.3641 1462.9333 1480.8800 1481.7881 1497.3673 1505.3200 1511.1833 1538.5948 1781.4809 2958.3791 3014.0627 3060.2240 3065.6456 3073.4192 3094.9618 3120.3923 3136.8722 3141.8315 3148.8375 3198.1146 3201.2995 Zero-point correction (Hartree): 0.186337 3-ONO2-2-hexoxyl_ts1.RRmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26214965 Electronic state : 2-A Cartesian coordinates (Angs): C -2.324902 -0.077285 -0.372380 C -0.389771 0.464284 -0.664230 O -2.830481 1.060330 -0.420544 C -2.369335 -0.885341 0.903583 H -2.269444 -0.673866 -1.300618 C 0.009736 1.408982 0.427483 O 0.379804 -0.638473 -1.031464 H -0.612842 0.941612 -1.611900 N 0.977238 -1.436837 -0.043751 O 1.762295 -2.197755 -0.505923 O 0.638714 -1.278000 1.088915 C 1.334751 2.133770 0.141303 H -0.804581 2.133425 0.459580 H 0.052523 0.920845 1.397026 C 2.575678 1.250716 0.216039 H 1.278132 2.615741 -0.837031 H 1.420215 2.936405 0.875382 H 3.479114 1.853893 0.139805 H 2.615605 0.710782 1.163136 H 2.609877 0.523935 -0.596053 H -2.026460 -0.293041 1.749624 H -1.788311 -1.801121 0.832628 H -3.414091 -1.150326 1.076019 Rotational constants (GHz): 1.3612100 0.8862200 0.6421600 Vibrational harmonic frequencies (cm-1): i395.5579 29.4338 54.1457 70.2593 107.2953 119.9423 159.0743 193.6310 231.7463 239.4621 272.0672 310.6151 339.5099 373.5741 453.6397 500.9694 531.3354 607.8456 731.3206 776.8073 803.4097 846.5389 867.0896 885.4261 892.4329 910.1077 951.9061 998.3375 1062.3688 1076.8435 1107.3513 1132.2532 1162.6638 1181.0134 1267.9901 1293.6358 1351.4041 1364.1706 1372.4064 1387.2842 1396.5871 1418.7936 1428.5068 1469.4103 1475.8581 1490.5143 1493.8708 1510.7118 1523.8540 1564.9790 1782.5878 2939.6304 3060.8775 3065.1254 3069.7537 3094.1757 3102.3249 3134.9076 3137.6242 3140.7042 3158.6632 3175.3906 3180.3867 Zero-point correction (Hartree): 0.186428 3-ONO2-2-hexoxyl_ts1.RRmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26309355 Electronic state : 2-A Cartesian coordinates (Angs): C 2.145160 -0.674033 -0.485588 C 0.108466 -0.528582 -0.545060 O 2.222555 -1.888809 -0.231187 C 2.607077 0.364068 0.509324 H 2.178598 -0.345627 -1.539994 C -0.446101 -1.161233 0.695186 O -0.280672 0.740987 -0.966112 H 0.037430 -1.126414 -1.445700 N -0.442189 1.771658 -0.026049 O -0.889160 2.753978 -0.520670 O -0.119618 1.559622 1.102697 C -1.973603 -1.048866 0.782601 H -0.147591 -2.207984 0.625119 H 0.015271 -0.755217 1.591042 C -2.693247 -1.645046 -0.421618 H -2.286658 -1.562061 1.692441 H -2.262743 -0.003901 0.910281 H -3.771835 -1.635398 -0.274192 H -2.482676 -1.083618 -1.332545 H -2.385662 -2.678952 -0.584945 H 2.242323 0.138291 1.508666 H 2.309424 1.369749 0.219875 H 3.698086 0.325470 0.525396 Rotational constants (GHz): 1.1546400 0.9684600 0.6326100 Vibrational harmonic frequencies (cm-1): i391.0940 35.2855 49.1019 71.4065 110.0634 119.3738 145.3305 201.5349 216.1360 236.2888 255.0132 289.2734 350.9531 392.8958 448.0871 499.3216 535.4761 602.3197 744.6933 764.5346 803.1218 843.3839 877.1053 884.5880 894.6354 898.9811 950.7590 999.9424 1053.5408 1070.3898 1116.2725 1133.9639 1159.2876 1179.4141 1264.1129 1286.7768 1347.9127 1364.3904 1367.2256 1385.8982 1396.4570 1420.4439 1426.4935 1468.3348 1477.9391 1484.9187 1496.5673 1506.9176 1512.1391 1575.4040 1781.0772 2938.0496 3060.6178 3068.1280 3069.4409 3091.5612 3105.0486 3129.7008 3138.5867 3140.6129 3151.1198 3173.2429 3187.9609 Zero-point correction (Hartree): 0.186239 3-ONO2-2-hexoxyl_ts1.RRmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26316713 Electronic state : 2-A Cartesian coordinates (Angs): C 2.148144 -0.621698 -0.107760 C 0.245443 -0.263056 -0.785299 O 2.510978 -1.377734 -1.030591 C 2.030046 -1.149966 1.302712 H 2.365279 0.458256 -0.188803 C -0.732685 -1.038488 0.042379 O 0.038981 1.103034 -0.980823 H 0.419127 -0.639342 -1.785033 N -0.114027 1.908986 0.151933 O -0.511653 2.995277 -0.111684 O 0.181110 1.436175 1.210251 C -2.176697 -0.796164 -0.416332 H -0.472094 -2.090351 -0.089735 H -0.642726 -0.811016 1.102367 C -3.153848 -1.671570 0.356418 H -2.430551 0.256448 -0.275053 H -2.257321 -0.994303 -1.486861 H -4.179117 -1.491434 0.037312 H -2.933760 -2.728364 0.203060 H -3.093294 -1.469033 1.426052 H 1.601663 -2.150235 1.296554 H 1.458235 -0.490072 1.948371 H 3.044999 -1.221815 1.698304 Rotational constants (GHz): 1.0551500 0.8884500 0.6028900 Vibrational harmonic frequencies (cm-1): i421.0231 46.6192 50.0179 53.6739 83.4122 113.3531 125.5931 212.3557 223.0664 237.7752 250.6778 277.0129 333.1113 345.4081 459.5686 498.9399 536.2864 612.5363 733.4654 760.5207 809.5985 848.8501 882.6621 887.3905 905.4648 912.6750 959.8352 994.3990 1060.4564 1071.3869 1115.2121 1135.9615 1165.7549 1176.9315 1270.7843 1303.6880 1333.5538 1351.8277 1372.8412 1386.1452 1394.5646 1415.0800 1431.4898 1473.3000 1480.9514 1489.1121 1495.2399 1503.5344 1510.5064 1554.7160 1776.9905 2945.9387 3059.9766 3064.5020 3071.6089 3084.0993 3095.6936 3132.1127 3141.6445 3142.1095 3146.4833 3187.4122 3202.3233 Zero-point correction (Hartree): 0.186122 3-ONO2-2-hexoxyl_ts1.RRmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27076896 Electronic state : 2-A Cartesian coordinates (Angs): C -0.350234 1.533034 0.525726 C -0.022488 -0.406743 -0.110287 O -1.334869 1.399407 1.268073 C -0.442244 2.274985 -0.787511 H 0.657954 1.511511 0.977700 C -1.064337 -0.775510 -1.114965 O 1.220786 -0.386680 -0.717664 H -0.031033 -0.863378 0.869812 N 2.341226 -0.460020 0.136546 O 3.362388 -0.366557 -0.460086 O 2.136928 -0.605628 1.302526 C -2.499768 -0.697128 -0.597976 H -0.934689 -0.160129 -2.007026 H -0.845321 -1.807086 -1.420008 C -2.726066 -1.496561 0.679380 H -2.769623 0.342988 -0.421416 H -3.148135 -1.071057 -1.391246 H -3.786493 -1.539775 0.922006 H -2.365059 -2.521763 0.573554 H -2.219380 -1.031854 1.524570 H -1.414521 2.113276 -1.249062 H 0.356793 1.990329 -1.471240 H -0.340113 3.340280 -0.572462 Rotational constants (GHz): 1.5249400 0.6942900 0.6129000 Vibrational harmonic frequencies (cm-1): i392.2565 60.0058 73.1163 90.8596 98.0461 118.5201 185.1771 201.4300 210.3663 232.0547 271.9607 305.8120 341.0863 354.7681 413.8330 468.6195 508.7773 645.8375 728.3456 765.0865 798.5356 837.4675 877.6393 884.9442 889.4394 919.8006 960.2097 1013.6195 1065.9883 1095.8205 1124.4284 1135.5480 1149.1877 1167.8511 1259.3917 1296.4953 1330.0927 1368.3610 1375.0672 1385.8958 1395.7191 1417.4707 1428.3262 1466.6004 1474.0114 1484.8935 1489.2396 1499.6793 1519.5296 1583.3140 1788.4250 2947.8969 3012.1408 3057.8027 3064.3224 3078.7522 3096.2177 3120.3366 3132.8892 3137.6119 3145.2158 3163.4396 3216.0787 Zero-point correction (Hartree): 0.186193 3-ONO2-2-hexoxyl_ts1.RRmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27013809 Electronic state : 2-A Cartesian coordinates (Angs): C 0.034907 1.705293 -0.139527 C -0.059470 -0.350946 -0.257012 O 0.824459 1.981615 -1.055681 C 0.403788 1.916800 1.310614 H -1.049130 1.728439 -0.352608 C 1.188168 -0.934115 0.318395 O -1.146887 -0.707856 0.521653 H -0.231461 -0.409846 -1.323810 N -2.417788 -0.592574 -0.079526 O -3.293658 -0.848833 0.678514 O -2.456974 -0.271527 -1.227423 C 2.452718 -0.549285 -0.440984 H 1.269519 -0.661130 1.373185 H 1.066308 -2.024797 0.298414 C 3.666673 -1.289619 0.104117 H 2.318302 -0.776741 -1.500585 H 2.601833 0.527595 -0.380494 H 4.570642 -1.007810 -0.432901 H 3.820050 -1.060328 1.159671 H 3.544310 -2.369736 0.013310 H 1.463397 1.719441 1.463988 H -0.200163 1.302379 1.977599 H 0.214679 2.964599 1.550782 Rotational constants (GHz): 1.5432300 0.6344900 0.5409000 Vibrational harmonic frequencies (cm-1): i401.4692 55.7438 62.1972 77.8743 85.0244 104.2588 135.4300 206.5735 224.2470 238.1015 259.3344 283.4145 317.6404 350.7925 391.4726 477.2508 508.9529 651.7083 729.4207 741.8260 798.5054 839.7680 877.2030 883.0700 895.8783 932.6221 959.3116 1036.8843 1066.1007 1102.1721 1123.2567 1133.5106 1148.5053 1181.5187 1258.4549 1290.3680 1333.8273 1358.2617 1366.8158 1391.3552 1396.9005 1417.4511 1429.1895 1468.1128 1473.3693 1485.6600 1496.7579 1505.2550 1513.8598 1579.5452 1788.4938 2945.8495 3016.3140 3058.9038 3062.7195 3069.6232 3087.4105 3114.8592 3132.0769 3137.0619 3142.3181 3159.1451 3205.2359 Zero-point correction (Hartree): 0.185818 3-ONO2-2-hexoxyl_ts1.RRmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26606502 Electronic state : 2-A Cartesian coordinates (Angs): C -0.084193 2.023621 0.167160 C 0.091317 0.210567 -0.715107 O 0.447484 2.735854 -0.703586 C 0.573472 1.822144 1.513567 H -1.184088 1.917516 0.167174 C 1.555457 -0.083353 -0.872681 O -0.543857 -0.695748 0.111997 H -0.476499 0.471409 -1.597229 N -1.950069 -0.772374 0.006185 O -2.413108 -1.517049 0.805222 O -2.477330 -0.116200 -0.837771 C 2.209404 -0.918738 0.233297 H 1.684752 -0.599268 -1.830498 H 2.043580 0.886098 -0.983408 C 2.026747 -2.420906 0.042909 H 3.274638 -0.686748 0.240200 H 1.823236 -0.619899 1.207324 H 2.526580 -2.976584 0.835077 H 0.974316 -2.699613 0.052552 H 2.452719 -2.741038 -0.908921 H 1.654138 1.754748 1.399925 H 0.187760 0.944496 2.030749 H 0.350611 2.700622 2.121991 Rotational constants (GHz): 1.0705300 0.9512400 0.6196100 Vibrational harmonic frequencies (cm-1): i406.5078 57.9223 61.7419 78.7869 82.8733 104.1226 150.4083 197.1563 210.6055 229.8548 257.4785 294.2284 351.5644 366.7129 407.4369 497.7209 538.5983 617.6846 739.1204 794.0974 796.4471 855.3427 872.5727 876.1203 889.0335 903.4243 970.3767 1014.2465 1065.4825 1073.9289 1119.5156 1135.8245 1145.6022 1180.0522 1258.3143 1301.0260 1352.8400 1365.9502 1375.0958 1389.2647 1392.3262 1414.5633 1425.2281 1472.4721 1477.3641 1481.1521 1496.9068 1506.0779 1510.9208 1571.6998 1789.7676 2946.1402 3033.9271 3062.0693 3065.8596 3081.1122 3105.5393 3117.4972 3131.0925 3136.9431 3149.2874 3160.5177 3212.7100 Zero-point correction (Hartree): 0.186171 3-ONO2-2-hexoxyl_ts1.RRmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26961535 Electronic state : 2-A Cartesian coordinates (Angs): C -0.074180 1.824434 -0.135315 C -0.017367 -0.101873 -0.821538 O 1.060618 2.211456 -0.477020 C -0.435091 1.665523 1.327368 H -0.927450 2.050295 -0.795358 C 1.403507 -0.561102 -0.871031 O -0.749421 -0.899452 0.042485 H -0.521681 0.088255 -1.760734 N -2.145452 -0.764005 -0.023605 O -2.702918 -1.448771 0.768940 O -2.586757 -0.004546 -0.833093 C 2.130824 -0.625463 0.469135 H 1.402755 -1.554548 -1.336000 H 1.928326 0.116943 -1.543770 C 3.517362 -1.234571 0.309000 H 2.215574 0.387601 0.861306 H 1.546593 -1.211308 1.180857 H 4.047411 -1.261297 1.259580 H 3.456346 -2.255571 -0.070134 H 4.116272 -0.652344 -0.392226 H 0.317998 1.092211 1.862688 H -1.413621 1.208639 1.466233 H -0.472863 2.667970 1.756575 Rotational constants (GHz): 1.4689300 0.7288200 0.5852500 Vibrational harmonic frequencies (cm-1): i406.2260 60.9683 71.4501 81.8774 92.2376 124.7501 136.7328 173.9011 242.0417 248.3344 254.5107 275.6834 308.9519 340.7527 394.4087 490.7380 584.1732 607.7384 743.4959 767.6922 802.8330 864.0533 873.1366 890.0623 903.7195 922.6010 972.9857 1015.8181 1060.5326 1069.0202 1120.8658 1143.1934 1147.0884 1178.6560 1273.9291 1320.9513 1338.0295 1346.5222 1370.4670 1399.6476 1403.1179 1415.2677 1417.8043 1456.0621 1472.6286 1478.4591 1499.8340 1504.9400 1512.0162 1563.2768 1783.2083 2971.9038 3024.8747 3060.1956 3071.2905 3073.6823 3111.9771 3120.9807 3138.1529 3139.9469 3141.0026 3170.4553 3188.3003 Zero-point correction (Hartree): 0.186204 3-ONO2-2-hexoxyl_ts1.RRmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27010919 Electronic state : 2-A Cartesian coordinates (Angs): C 2.114271 -0.257864 -0.233747 C 0.073264 -0.341676 -0.289851 O 2.392997 -1.148867 -1.051724 C 2.392837 -0.432489 1.242131 H 2.073455 0.791143 -0.580572 C -0.316682 -1.669544 0.269085 O -0.379096 0.690081 0.511936 H -0.036901 -0.163292 -1.351567 N -0.461564 1.965865 -0.085864 O -0.786334 2.800810 0.691890 O -0.213835 2.046761 -1.249726 C -1.701810 -2.124291 -0.213276 H 0.440363 -2.386706 -0.049660 H -0.296517 -1.616250 1.359203 C -2.828461 -1.165527 0.150290 H -1.668327 -2.266223 -1.295076 H -1.895783 -3.105322 0.222815 H -3.795849 -1.585671 -0.120029 H -2.835852 -0.956236 1.220651 H -2.728056 -0.213095 -0.371549 H 2.253093 -1.472645 1.530025 H 1.773026 0.220226 1.855357 H 3.437912 -0.168908 1.414646 Rotational constants (GHz): 1.0278900 0.9591100 0.6046500 Vibrational harmonic frequencies (cm-1): i383.4067 46.4565 54.5199 62.4262 71.5618 101.9914 145.0090 204.0389 210.8124 229.5869 260.5201 294.6064 344.4654 352.4101 442.4336 502.6552 512.2660 611.0704 725.7434 785.2195 796.1036 847.6405 870.1904 878.8200 890.7718 914.7652 962.0889 1006.9755 1063.8794 1076.4744 1109.5710 1130.0754 1147.5428 1184.0098 1269.8259 1291.7146 1333.8715 1364.8899 1369.7837 1383.3141 1392.4825 1421.5899 1426.4966 1470.8415 1477.3473 1484.0573 1492.7940 1503.7910 1510.6567 1582.2751 1788.3487 2937.6709 3061.2465 3064.2361 3066.3480 3072.3823 3100.7053 3125.8764 3131.0239 3133.5991 3140.1202 3162.8649 3206.2418 Zero-point correction (Hartree): 0.185906 3-ONO2-2-hexoxyl_ts1.RRmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27041305 Electronic state : 2-A Cartesian coordinates (Angs): C 1.004039 1.789339 0.423546 C -0.238141 0.176969 0.162108 O 0.289759 2.489440 1.158135 C 1.318942 2.202545 -0.995603 H 1.747249 1.115152 0.887645 C -1.436008 0.684913 -0.565623 O 0.440681 -0.750670 -0.606502 H -0.315629 -0.082628 1.208467 N 1.343937 -1.594734 0.073247 O 1.933381 -2.306772 -0.670256 O 1.400196 -1.499301 1.260815 C -2.534771 -0.377543 -0.716713 H -1.803255 1.541689 0.000744 H -1.133335 1.040565 -1.551531 C -3.047089 -0.911515 0.615174 H -3.356059 0.076713 -1.272152 H -2.159048 -1.197730 -1.330366 H -3.894784 -1.578087 0.465725 H -2.278917 -1.474817 1.146197 H -3.369605 -0.095872 1.263821 H 0.492444 2.774990 -1.411273 H 1.549313 1.347159 -1.629853 H 2.200106 2.846173 -0.965024 Rotational constants (GHz): 1.0061400 0.9247100 0.6029400 Vibrational harmonic frequencies (cm-1): i380.8739 34.6534 52.5830 56.7153 71.2482 101.1172 138.3140 202.5244 208.9624 215.2914 244.2335 286.5878 345.9441 375.8866 438.8105 505.2485 520.6145 596.0005 733.8480 765.4439 798.3446 849.7495 873.5435 879.5072 893.5841 914.1548 965.4671 1013.9388 1057.7100 1075.6858 1115.5270 1131.1489 1149.9204 1173.5491 1274.4206 1289.3430 1335.5547 1366.2941 1368.6716 1383.2231 1393.3676 1419.7053 1429.6585 1469.9791 1480.2225 1483.8625 1495.3488 1505.4881 1510.5599 1584.2776 1787.8294 2939.8939 3059.6859 3062.9960 3070.5095 3077.7325 3102.9497 3125.7892 3131.1030 3132.3462 3139.3627 3163.4525 3219.3220 Zero-point correction (Hartree): 0.185873 3-ONO2-2-hexoxyl_ts1.RRmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43223529 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32486463 T1 diagnostic: 0.026897 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26415488 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29661722 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28535126 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31239509 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09365044 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06932265 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27095935 Electronic state : 2-A Cartesian coordinates (Angs): C -0.699657 1.950364 -0.187440 C 0.087407 0.062999 -0.369996 O -0.016701 2.548751 -1.032918 C -0.539635 2.223910 1.290420 H -1.686659 1.551055 -0.484301 C 1.505612 0.152972 0.077294 O -0.634057 -0.770081 0.465450 H -0.128916 -0.065035 -1.422393 N -1.863926 -1.250933 -0.031021 O -2.442336 -1.905653 0.771636 O -2.159213 -0.958240 -1.148798 C 2.304756 -1.106496 -0.277252 H 1.939927 1.029211 -0.406259 H 1.537735 0.316359 1.156437 C 3.753449 -0.988916 0.177328 H 1.835728 -1.974701 0.188597 H 2.264255 -1.263302 -1.356921 H 4.320604 -1.881695 -0.081127 H 4.238892 -0.132898 -0.292130 H 3.811201 -0.854573 1.257894 H 0.492531 2.486435 1.513012 H -0.859637 1.379702 1.900188 H -1.171317 3.078758 1.539058 Rotational constants (GHz): 1.1016400 0.7696900 0.5400800 Vibrational harmonic frequencies (cm-1): i377.8196 55.1486 59.9364 66.8719 77.2449 85.1993 116.6393 210.2798 219.3928 233.9598 252.2437 262.7647 307.0134 348.3204 452.6605 499.8234 513.1280 606.8299 730.8825 758.8195 798.8444 853.3316 870.8670 878.3791 904.7313 917.0352 961.8108 1027.9224 1061.4613 1074.3740 1117.7443 1131.8504 1149.7511 1191.8055 1274.0741 1302.3446 1331.6969 1357.2616 1367.3205 1385.1325 1393.0874 1414.4925 1426.4417 1469.9874 1479.9512 1486.0839 1498.0418 1504.4707 1512.1472 1584.9236 1788.5009 2941.2503 3060.1153 3063.0273 3063.4811 3073.6962 3096.2208 3124.0851 3131.5199 3134.6254 3140.7506 3164.0191 3207.3438 Zero-point correction (Hartree): 0.185837 3-ONO2-2-hexoxyl_ts1.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26386910 Electronic state : 2-A Cartesian coordinates (Angs): C -1.668327 -1.598048 -0.009673 C -0.108819 -0.479413 -0.634362 O -2.406545 -1.477057 -1.004748 C -2.044724 -0.975158 1.315091 H -1.004700 -2.476850 0.059928 C -0.558444 0.941825 -0.786594 O 0.802106 -0.750985 0.388532 H 0.090942 -1.044856 -1.535541 N 2.155288 -0.513920 0.042206 O 2.908147 -0.780530 0.916462 O 2.358669 -0.081653 -1.052910 C -0.242552 1.852190 0.396199 H -0.076305 1.341808 -1.685041 H -1.630954 0.932826 -0.997073 C -0.811615 3.247797 0.178820 H -0.641295 1.425095 1.316310 H 0.839538 1.915461 0.528808 H -0.568810 3.907136 1.010348 H -0.410616 3.693671 -0.732112 H -1.897286 3.212911 0.081245 H -2.521495 -0.009598 1.154303 H -1.186792 -0.876880 1.977316 H -2.771374 -1.636640 1.790479 Rotational constants (GHz): 1.1439400 0.8212500 0.5938800 Vibrational harmonic frequencies (cm-1): i483.5649 37.7700 68.5603 69.2046 74.4739 103.5778 142.3527 206.2126 221.9557 236.1835 249.3973 263.3639 311.0755 336.9553 433.4158 501.5137 567.3769 667.6701 693.8444 737.2784 796.0320 827.9076 857.5530 867.8442 880.6529 897.1985 957.4090 1003.3331 1060.9743 1067.8368 1124.4329 1134.1842 1143.2031 1173.3412 1264.4179 1315.4448 1333.5014 1360.7708 1364.5121 1390.5357 1400.1639 1417.9857 1427.8312 1468.7689 1475.3427 1479.9894 1497.2336 1504.5014 1511.9179 1564.7425 1782.5729 2958.6440 3037.0854 3061.1910 3064.2455 3068.7423 3085.5301 3111.7758 3133.0159 3135.0978 3141.2789 3166.0573 3191.6309 Zero-point correction (Hartree): 0.185508 3-ONO2-2-hexoxyl_ts1.RRpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26345760 Electronic state : 2-A Cartesian coordinates (Angs): C -0.493245 1.772657 0.384097 C 0.091180 0.092764 -0.590206 O -1.591785 1.962543 -0.166123 C 0.690442 2.674811 0.105870 H -0.473403 1.266277 1.361762 C 1.177243 -0.582785 0.207403 O -1.039492 -0.622034 -0.938601 H 0.394050 0.594579 -1.503038 N -1.825586 -1.111273 0.119761 O -2.791128 -1.680892 -0.261860 O -1.433487 -0.915004 1.231321 C 2.520518 -0.532507 -0.520548 H 1.272365 -0.124779 1.194885 H 0.888926 -1.619974 0.386057 C 3.629592 -1.173768 0.301775 H 2.425525 -1.040215 -1.482494 H 2.774470 0.506695 -0.742552 H 4.581680 -1.140530 -0.225088 H 3.753266 -0.658489 1.254956 H 3.399674 -2.217898 0.516017 H 0.714673 2.959102 -0.944694 H 1.632887 2.210071 0.394983 H 0.567750 3.580144 0.702642 Rotational constants (GHz): 1.2853300 0.7785500 0.5515100 Vibrational harmonic frequencies (cm-1): i440.8102 44.2998 52.2171 86.6777 95.0951 121.9139 148.7604 202.9310 216.8154 247.1078 255.5479 272.0490 312.8781 344.4765 421.8193 474.5779 508.1638 634.6666 724.4379 768.6189 802.7645 857.7700 872.2791 883.2643 901.5309 922.1032 945.8730 1023.9776 1063.9479 1072.9021 1116.6232 1141.9719 1143.1156 1170.0916 1265.0270 1300.0747 1331.4942 1365.9099 1378.6378 1393.9481 1398.5707 1417.1966 1430.4127 1470.2002 1471.4798 1483.3214 1497.7651 1504.5183 1512.7427 1571.4816 1788.2622 2988.9982 3054.8068 3062.4009 3063.7327 3065.8190 3086.9726 3108.5978 3131.0485 3132.7420 3142.5805 3157.8545 3172.9921 Zero-point correction (Hartree): 0.185900 3-ONO2-2-hexoxyl_ts1.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25698628 Electronic state : 2-A Cartesian coordinates (Angs): C -0.953866 1.409125 -0.527602 C -0.258278 0.270816 1.018129 O -0.004917 2.208210 -0.610730 C -2.297167 1.855229 0.004751 H -0.979356 0.542485 -1.203917 C -0.938961 -1.060841 1.186951 O 1.129693 0.322660 1.044265 H -0.572217 1.007249 1.750701 N 1.834934 0.011031 -0.134487 O 2.997226 0.208043 -0.020910 O 1.212549 -0.412011 -1.058805 C -0.642445 -2.252294 0.276379 H -0.686721 -1.348016 2.216420 H -2.013875 -0.866597 1.195173 C -1.302800 -2.198379 -1.096065 H 0.433048 -2.394510 0.175830 H -1.014012 -3.132494 0.803826 H -1.217709 -3.162766 -1.595254 H -2.365711 -1.965758 -1.005149 H -0.841721 -1.456227 -1.741794 H -2.164768 2.574618 0.810808 H -2.908032 1.017865 0.338941 H -2.828782 2.349792 -0.809991 Rotational constants (GHz): 1.1500500 1.0325900 0.7114000 Vibrational harmonic frequencies (cm-1): i442.3413 48.1558 53.6223 79.5744 145.2672 151.9590 169.3839 194.9490 214.2064 225.6625 250.9996 279.7419 319.4077 370.6121 382.7379 500.8119 535.8447 632.0671 750.9181 762.7917 793.7955 813.2374 854.4357 871.8572 878.5932 899.3170 949.0561 991.9981 1059.0272 1074.6887 1109.5437 1138.7317 1151.1358 1171.3213 1263.6404 1307.6295 1358.8455 1368.8958 1387.8171 1392.0179 1396.6047 1415.9310 1431.2817 1453.2844 1471.7731 1482.2533 1494.8029 1500.5669 1518.7737 1570.1988 1791.8224 3007.8565 3018.7886 3064.1890 3065.3514 3073.4934 3086.6408 3117.6910 3131.7202 3134.8195 3161.0835 3164.1113 3168.2582 Zero-point correction (Hartree): 0.185957 3-ONO2-2-hexoxyl_ts1.RRpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25936678 Electronic state : 2-A Cartesian coordinates (Angs): C 1.007030 1.521262 -0.521854 C 0.083753 0.391537 0.915867 O 2.149726 1.041606 -0.442534 C 0.725871 2.926132 -0.037498 H 0.320223 1.137206 -1.294406 C -1.410599 0.398728 0.763179 O 0.752532 -0.814181 1.063843 H 0.450342 1.013458 1.725851 N 1.005057 -1.594541 -0.087018 O 1.675926 -2.538680 0.161514 O 0.523857 -1.239788 -1.116340 C -2.083190 -0.373889 -0.365782 H -1.800473 0.024890 1.720331 H -1.714308 1.447070 0.717053 C -3.595141 -0.195888 -0.303265 H -1.704672 -0.033711 -1.329193 H -1.835096 -1.432375 -0.292588 H -4.087924 -0.748912 -1.100892 H -3.992581 -0.553379 0.647625 H -3.870030 0.855034 -0.404268 H 1.318149 3.142772 0.849561 H -0.331135 3.095116 0.161418 H 1.029440 3.615683 -0.827114 Rotational constants (GHz): 1.1357600 0.9409500 0.6118100 Vibrational harmonic frequencies (cm-1): i434.4312 41.1343 54.6446 83.1287 128.2841 151.6581 163.4617 190.2900 196.9141 234.4656 253.2368 260.0789 311.4475 328.9133 388.3257 504.9271 565.4410 620.3000 725.2294 765.3307 793.4416 852.8382 866.5627 869.0337 880.3163 894.5923 947.6824 990.4741 1060.0980 1067.8097 1121.0713 1141.0298 1154.0695 1174.6585 1271.9596 1324.3361 1337.0885 1358.8295 1375.3971 1393.4542 1406.5075 1416.7029 1431.1292 1455.9190 1472.2269 1483.5400 1492.3671 1506.0229 1510.5702 1575.3563 1794.4604 2972.3054 3001.6828 3058.7633 3065.8214 3082.5429 3088.4195 3112.8728 3135.4158 3137.5382 3142.1578 3162.6354 3166.4968 Zero-point correction (Hartree): 0.185701 3-ONO2-2-hexoxyl_ts1.RRpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26403219 Electronic state : 2-A Cartesian coordinates (Angs): C 2.114368 -0.075699 0.335671 C 0.321354 -0.566232 -0.500444 O 2.278431 1.052826 -0.157946 C 2.977336 -1.241623 -0.097692 H 1.687181 -0.152767 1.349675 C -0.382189 -1.514347 0.425746 O -0.295752 0.601544 -0.907648 H 0.719832 -0.996871 -1.413362 N -0.649095 1.530027 0.087987 O -1.190484 2.482356 -0.364548 O -0.390331 1.255619 1.219551 C -1.753822 -1.967337 -0.105596 H 0.270461 -2.382665 0.521938 H -0.500897 -1.082248 1.416944 C -2.842844 -0.904940 0.000388 H -1.654359 -2.304162 -1.139757 H -2.047916 -2.841500 0.477423 H -3.816123 -1.331107 -0.238646 H -2.894294 -0.503995 1.013837 H -2.675294 -0.076405 -0.686232 H 3.204440 -1.162883 -1.159203 H 2.515306 -2.203729 0.119860 H 3.915188 -1.189548 0.457916 Rotational constants (GHz): 1.3547800 0.9311200 0.6306400 Vibrational harmonic frequencies (cm-1): i407.6234 42.4892 48.9695 79.5333 100.9737 126.4978 154.5189 196.3875 227.0359 235.6155 269.9991 304.0713 315.8389 374.9730 420.1274 502.8433 521.4215 607.8445 733.2822 775.2001 798.9808 856.1731 865.4995 879.5850 897.6891 912.5451 935.7070 974.8716 1067.4587 1069.2604 1099.3618 1129.5016 1159.3657 1180.6356 1268.5832 1291.8613 1347.8286 1361.9625 1370.3401 1386.5333 1394.8970 1420.1665 1432.1135 1470.7605 1482.7452 1487.4244 1491.2784 1505.2043 1520.2035 1572.4443 1789.0257 2967.0730 3059.7028 3064.9340 3066.3109 3087.4359 3099.2016 3133.8227 3134.5112 3143.2642 3144.9951 3161.4468 3171.8338 Zero-point correction (Hartree): 0.186108 3-ONO2-2-hexoxyl_ts1.RRpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26476851 Electronic state : 2-A Cartesian coordinates (Angs): C 1.977828 -0.651799 0.227058 C 0.024122 -0.551859 -0.343102 O 2.442858 0.267738 -0.467511 C 2.294681 -2.099193 -0.082143 H 1.716221 -0.439882 1.276492 C -0.825090 -1.092951 0.774292 O -0.217985 0.722029 -0.826403 H 0.123136 -1.166069 -1.230719 N -0.064721 1.791015 0.073014 O 0.195324 1.524269 1.207510 O -0.241030 2.841682 -0.444834 C -2.309853 -0.747947 0.590584 H -0.699263 -2.177047 0.767061 H -0.483247 -0.724427 1.738723 C -2.894710 -1.268475 -0.716079 H -2.852742 -1.169267 1.437294 H -2.435620 0.334635 0.651443 H -3.964971 -1.076096 -0.767083 H -2.432886 -0.787292 -1.578374 H -2.743519 -2.345337 -0.808062 H 2.360244 -2.247296 -1.158397 H 1.563377 -2.780604 0.351005 H 3.267109 -2.330831 0.355763 Rotational constants (GHz): 1.1744400 0.9684300 0.6304500 Vibrational harmonic frequencies (cm-1): i418.7144 37.3839 52.8460 72.9538 104.8224 118.8518 150.0650 200.2565 218.9748 225.1473 262.3254 291.6358 318.7762 391.5752 422.5854 505.2335 530.5269 618.2254 746.1489 764.9880 799.3996 846.6081 874.0342 881.1321 894.4707 908.9044 936.0383 977.3261 1056.1219 1068.5977 1108.4105 1131.1214 1156.3546 1178.4674 1268.4893 1290.4480 1348.7667 1363.6952 1371.5057 1387.3045 1395.8043 1421.4969 1430.1073 1471.2995 1482.7397 1485.8517 1493.1147 1504.7587 1512.8954 1573.3004 1788.0894 2978.2424 3060.8659 3064.2173 3071.1339 3081.5155 3105.6389 3130.7007 3133.1617 3138.5951 3142.2446 3160.7982 3183.9888 Zero-point correction (Hartree): 0.186106 3-ONO2-2-hexoxyl_ts1.RRpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26477128 Electronic state : 2-A Cartesian coordinates (Angs): C 1.756729 -1.075401 0.407260 C 0.103555 -0.467657 -0.623172 O 2.568762 -0.217229 0.023288 C 1.869694 -2.514316 -0.048480 H 1.245083 -0.924175 1.372017 C -1.116029 -0.901336 0.138089 O 0.270233 0.866628 -0.947727 H 0.318117 -1.000559 -1.543095 N 0.380286 1.778523 0.116178 O 0.587896 2.882506 -0.259324 O 0.237032 1.354751 1.223443 C -2.392599 -0.252791 -0.411400 H -1.185433 -1.985807 0.037183 H -1.026107 -0.674529 1.198681 C -3.630134 -0.783744 0.298823 H -2.326169 0.828893 -0.283718 H -2.464559 -0.436479 -1.485220 H -4.534107 -0.311616 -0.082452 H -3.728514 -1.860798 0.159255 H -3.574577 -0.588857 1.370137 H 2.218386 -2.554759 -1.078679 H 0.928461 -3.052989 0.054989 H 2.608741 -3.009760 0.583499 Rotational constants (GHz): 1.1883100 0.8828300 0.5771900 Vibrational harmonic frequencies (cm-1): i409.8449 34.1142 51.7586 67.1699 90.9037 104.4320 131.5109 200.7726 226.5807 235.6603 259.7778 292.1598 315.0660 338.4843 419.2874 506.1884 531.4207 613.0540 729.9778 765.2269 799.0588 853.5689 877.2434 884.1202 896.7680 917.2874 942.1585 977.9270 1061.8236 1070.8648 1112.5365 1129.9506 1173.4140 1178.5604 1273.9142 1305.9242 1334.5783 1366.1040 1372.5021 1386.8768 1395.5281 1415.2089 1428.0844 1472.1251 1482.4327 1486.8841 1494.8523 1503.9167 1510.3566 1575.2668 1788.2445 2975.3171 3061.8872 3063.6854 3065.3677 3083.1569 3099.5605 3130.3574 3132.9018 3140.1185 3141.3716 3160.4956 3175.4768 Zero-point correction (Hartree): 0.185924 3-ONO2-2-hexoxyl_ts1.RRppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26774751 Electronic state : 2-A Cartesian coordinates (Angs): C 0.280101 1.690714 -0.464626 C -0.117748 -0.240878 0.045828 O 1.446021 1.791367 -0.052576 C -0.849266 2.452343 0.193810 H 0.113974 1.416615 -1.522763 C -1.451306 -0.627690 -0.523285 O 0.912818 -0.904560 -0.566953 H -0.008304 -0.140476 1.119310 N 2.160855 -0.874479 0.127083 O 3.066165 -1.130906 -0.589652 O 2.123596 -0.662084 1.295378 C -2.544611 -0.663033 0.542145 H -1.734382 0.060022 -1.326034 H -1.352293 -1.610456 -0.990981 C -3.909253 -0.962248 -0.061998 H -2.289465 -1.419370 1.286765 H -2.571817 0.292816 1.069016 H -4.680484 -1.004120 0.705089 H -4.191973 -0.193118 -0.781960 H -3.901779 -1.919519 -0.584303 H -0.774859 2.376636 1.277625 H -1.827413 2.112803 -0.143609 H -0.743495 3.503729 -0.078556 Rotational constants (GHz): 1.5560600 0.6614600 0.5217000 Vibrational harmonic frequencies (cm-1): i408.1067 42.4327 66.8777 71.5103 91.7878 121.4077 141.3404 190.9114 230.2275 249.9423 253.6000 295.9589 304.7320 336.9834 369.8523 485.3609 505.9319 637.6326 717.5363 740.5098 790.0664 853.0054 873.1172 875.8393 903.6859 928.8015 942.1282 1056.1441 1063.3345 1091.4253 1112.2653 1141.7993 1152.1971 1185.4743 1262.7429 1298.7184 1329.3189 1358.4277 1372.1366 1391.1990 1394.9844 1416.9898 1437.3085 1472.4362 1475.7636 1486.9321 1498.6026 1503.8966 1514.2550 1581.6964 1810.7071 2935.0678 3043.3297 3060.2672 3063.9766 3067.0773 3077.9370 3101.3281 3129.3693 3133.5410 3142.1055 3157.8444 3184.7501 Zero-point correction (Hartree): 0.185731 3-ONO2-2-hexoxyl_ts1.RRpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26582916 Electronic state : 2-A Cartesian coordinates (Angs): C -0.325874 1.439527 -0.489636 C -0.038719 -0.206074 0.717978 O 0.851574 1.711489 -0.764158 C -1.150506 2.347417 0.394283 H -0.891206 0.794762 -1.185710 C -1.308571 -0.948250 0.998253 O 0.815282 -0.962756 -0.042063 H 0.441488 0.323712 1.531520 N 2.181513 -0.555221 -0.025390 O 2.782212 -0.997934 -0.943267 O 2.538381 0.099755 0.899812 C -2.083142 -1.465943 -0.225682 H -1.019132 -1.791654 1.635277 H -1.942412 -0.309298 1.614070 C -3.276298 -0.593424 -0.601869 H -1.401869 -1.566352 -1.071580 H -2.443076 -2.471054 -0.008901 H -3.809197 -1.011848 -1.454532 H -3.978392 -0.524976 0.230310 H -2.977276 0.420531 -0.865208 H -0.532967 2.733417 1.203424 H -2.032659 1.852001 0.795908 H -1.484819 3.193349 -0.209403 Rotational constants (GHz): 1.5339800 0.7530100 0.6007000 Vibrational harmonic frequencies (cm-1): i390.9498 50.5293 78.1946 79.4187 103.5158 127.4860 148.6322 162.6858 217.4709 242.3548 257.4928 283.9105 315.7195 346.4281 399.9907 496.6382 538.2792 607.0018 722.1251 780.3180 799.5221 841.9373 865.1734 875.6057 900.1902 908.6468 942.3554 1011.3130 1062.1712 1076.2882 1113.5705 1130.5286 1137.3862 1190.4212 1261.9972 1297.9311 1344.3882 1364.7220 1372.5559 1389.8976 1396.7312 1421.2735 1425.9018 1465.0057 1476.5111 1481.9271 1501.0969 1506.6787 1513.0429 1589.5764 1809.6850 2956.4015 3027.5966 3064.0757 3065.1451 3079.7756 3106.2838 3111.6734 3133.1957 3134.6499 3145.2556 3162.1958 3189.5724 Zero-point correction (Hartree): 0.185917 3-ONO2-2-hexoxyl_ts1.RRpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26770394 Electronic state : 2-A Cartesian coordinates (Angs): C -0.313901 1.515802 -0.687565 C -0.164639 0.061845 0.766347 O 0.886539 1.666518 -0.955040 C -1.099449 2.588669 0.032208 H -0.907387 0.819090 -1.305594 C -1.512237 -0.449656 1.181721 O 0.592768 -0.895274 0.140920 H 0.391815 0.662684 1.474640 N 1.998484 -0.645818 0.115525 O 2.541795 -1.295030 -0.711143 O 2.430494 0.106459 0.927097 C -2.519520 -0.799217 0.083043 H -1.330217 -1.343691 1.790749 H -1.941216 0.298453 1.848341 C -2.047509 -1.869777 -0.893306 H -3.427563 -1.139863 0.582636 H -2.796544 0.106631 -0.459321 H -2.853182 -2.149176 -1.570526 H -1.205254 -1.528784 -1.493087 H -1.726305 -2.765898 -0.361024 H -0.501138 3.012682 0.836987 H -2.046112 2.216672 0.420920 H -1.315514 3.384552 -0.682751 Rotational constants (GHz): 1.3022600 0.8740100 0.6481600 Vibrational harmonic frequencies (cm-1): i399.5950 58.8361 68.5608 90.1426 104.5678 115.5873 164.2774 179.6248 227.2886 252.2934 260.4581 298.2013 326.2026 356.0263 372.4359 496.8592 557.0886 593.9789 712.7331 784.2402 805.1523 839.3454 862.0950 870.9915 894.2811 903.1907 939.7885 1007.1960 1058.9935 1073.3008 1117.1511 1129.1774 1142.0439 1190.9641 1266.6084 1307.1627 1353.8180 1369.6742 1370.9516 1390.8877 1400.6933 1425.3565 1428.7180 1461.5129 1478.1800 1480.8473 1498.3045 1505.1579 1513.2393 1590.1533 1809.6405 2956.7377 3021.9451 3064.2493 3066.6230 3070.1275 3100.8717 3112.1646 3133.7191 3136.0122 3147.3935 3159.3090 3193.2336 Zero-point correction (Hartree): 0.186050 3-ONO2-2-hexoxyl_ts1.RRpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26885428 Electronic state : 2-A Cartesian coordinates (Angs): C 0.158444 1.640823 -0.554081 C -0.065795 -0.038028 0.632252 O 1.395469 1.692829 -0.592258 C -0.650674 2.672784 0.198570 H -0.372408 1.113919 -1.366104 C -1.506315 -0.402540 0.802625 O 0.610794 -0.977492 -0.104037 H 0.482945 0.334772 1.487566 N 2.030025 -0.967054 0.038600 O 2.563743 -1.525799 -0.857653 O 2.471410 -0.468788 1.022550 C -2.304265 -0.607819 -0.483372 H -1.529833 -1.331872 1.386566 H -1.974777 0.361072 1.424896 C -3.688384 -1.171199 -0.191138 H -2.400856 0.344720 -1.007124 H -1.756699 -1.278933 -1.146315 H -4.265362 -1.293542 -1.106019 H -3.617126 -2.145040 0.294198 H -4.246962 -0.509011 0.471947 H -0.212971 2.855451 1.178852 H -1.695124 2.381850 0.299386 H -0.610382 3.605864 -0.366005 Rotational constants (GHz): 1.3964700 0.7313600 0.5509300 Vibrational harmonic frequencies (cm-1): i401.8690 56.4358 63.7060 73.3494 89.8475 101.7500 145.9815 161.9932 228.6151 242.7614 252.1970 289.5443 310.6077 322.5899 353.5906 497.4555 573.5866 601.6321 726.7832 756.0948 793.1414 860.5359 868.7732 872.0006 890.1713 904.2193 943.3183 1019.6002 1060.2892 1068.9516 1113.2606 1137.0416 1146.2236 1194.5018 1267.5194 1315.4108 1334.2037 1353.5857 1373.4930 1396.2150 1406.5976 1416.8800 1425.0316 1461.5740 1477.7939 1481.4314 1498.2253 1505.0112 1512.8352 1591.9349 1809.2231 2959.1286 3011.2266 3060.6208 3063.7911 3071.7935 3097.0178 3111.7880 3131.9540 3133.4736 3142.7588 3157.6644 3196.8196 Zero-point correction (Hartree): 0.185638 3-ONO2-2-hexoxyl_ts1.RRpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26911947 Electronic state : 2-A Cartesian coordinates (Angs): C 1.426103 1.446183 -0.455811 C -0.251582 0.403634 0.029926 O 2.288956 0.555328 -0.396656 C 1.397651 2.561656 0.566248 H 0.979470 1.685249 -1.439049 C -1.431839 1.100911 -0.568136 O -0.062471 -0.820715 -0.552368 H -0.115538 0.415618 1.105970 N 0.828414 -1.693953 0.133167 O 1.191108 -2.583596 -0.556861 O 1.040538 -1.458069 1.280031 C -2.741061 0.775770 0.165451 H -1.257285 2.176845 -0.533433 H -1.504393 0.815771 -1.619116 C -3.080438 -0.709099 0.179524 H -2.675864 1.151741 1.188624 H -3.541242 1.335342 -0.321451 H -4.060662 -0.876310 0.622832 H -3.089717 -1.117386 -0.831622 H -2.353595 -1.279089 0.758552 H 1.680381 2.168217 1.541050 H 0.427130 3.052580 0.626356 H 2.134369 3.311190 0.272742 Rotational constants (GHz): 1.1734200 0.9412600 0.5991100 Vibrational harmonic frequencies (cm-1): i362.9657 42.0989 56.8576 68.2397 87.9043 114.4971 145.2022 184.6242 218.0703 253.4659 273.8426 295.4854 327.1983 371.0917 405.2196 494.7935 508.0266 608.6701 717.5598 781.6979 793.3886 860.5883 869.8500 877.8215 900.0508 921.9010 943.6535 1004.6982 1069.1672 1075.3451 1103.7613 1131.6506 1157.8227 1190.6248 1271.4340 1289.5350 1334.0357 1357.6327 1370.9261 1383.0950 1393.5162 1424.2671 1432.8286 1468.9853 1476.6319 1486.7149 1491.9271 1503.8981 1509.4863 1579.4834 1806.4391 2929.6983 3060.9693 3064.2853 3065.2242 3073.8885 3098.1625 3120.9681 3133.8004 3134.3267 3141.3529 3159.0529 3176.3858 Zero-point correction (Hartree): 0.185884 3-ONO2-2-hexoxyl_ts1.RRpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26951220 Electronic state : 2-A Cartesian coordinates (Angs): C 1.057505 1.710426 -0.407209 C -0.326217 0.251057 -0.078249 O 2.112251 1.066808 -0.282999 C 0.657166 2.743766 0.622806 H 0.649482 1.865578 -1.422753 C -1.581428 0.619764 -0.800619 O 0.221356 -0.878547 -0.622881 H -0.295817 0.287006 1.003806 N 1.245650 -1.495212 0.150089 O 1.883189 -2.257359 -0.491409 O 1.292099 -1.216390 1.305698 C -2.716759 -0.388206 -0.563303 H -1.890284 1.608254 -0.457382 H -1.368736 0.688655 -1.868255 C -3.095793 -0.536808 0.904702 H -3.581280 -0.053352 -1.137670 H -2.420839 -1.354252 -0.973645 H -3.967348 -1.179328 1.016929 H -2.286017 -0.979331 1.485561 H -3.334704 0.431884 1.347085 H 0.933675 2.395533 1.616453 H -0.405874 2.978258 0.587281 H 1.210182 3.661493 0.415922 Rotational constants (GHz): 1.1883300 0.8808700 0.6084800 Vibrational harmonic frequencies (cm-1): i362.0157 20.6704 39.1499 75.3581 83.1561 117.4374 142.1558 178.4738 210.1753 220.0824 257.6247 317.7807 324.6887 371.8292 409.3435 501.1421 517.0606 597.3232 728.8079 765.2352 790.3344 864.3527 869.7084 877.8141 898.6717 921.7452 954.2362 1008.2694 1062.5773 1074.9997 1108.2446 1133.0070 1149.8959 1193.0994 1276.9624 1289.3668 1336.5074 1356.9797 1365.8331 1383.2260 1394.0862 1419.1400 1434.8331 1467.9378 1479.1158 1483.8250 1494.4034 1504.6726 1509.9300 1579.3791 1806.8581 2938.8336 3058.9868 3064.3564 3073.3173 3075.7458 3106.1221 3121.4441 3131.2899 3135.0128 3140.7157 3159.8019 3192.8984 Zero-point correction (Hartree): 0.185821 3-ONO2-2-hexoxyl_ts1.RRpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26992447 Electronic state : 2-A Cartesian coordinates (Angs): C 0.893834 1.719119 -0.538280 C -0.219715 0.161741 0.165839 O 2.010997 1.188609 -0.645940 C 0.634667 2.768898 0.520123 H 0.245514 1.772258 -1.432293 C -1.626880 0.353572 -0.294474 O 0.324333 -0.951620 -0.414081 H 0.018256 0.282139 1.216801 N 1.555925 -1.393324 0.147297 O 2.117331 -2.151989 -0.565841 O 1.825380 -0.999690 1.236930 C -2.591267 -0.642785 0.360335 H -1.934770 1.372901 -0.055012 H -1.665022 0.245316 -1.380209 C -4.020945 -0.429989 -0.118657 H -2.263606 -1.656806 0.128140 H -2.539012 -0.532733 1.445318 H -4.701779 -1.138894 0.349609 H -4.366750 0.576365 0.120317 H -4.091223 -0.559695 -1.198958 H 1.177999 2.512719 1.428000 H -0.426056 2.889616 0.737096 H 1.012464 3.724267 0.152250 Rotational constants (GHz): 1.2969700 0.7378200 0.5303900 Vibrational harmonic frequencies (cm-1): i358.1686 38.0107 65.3294 78.9425 80.3357 94.2837 129.0332 185.5741 224.3352 233.9580 252.3968 307.4351 316.1877 328.5101 392.6535 507.5862 516.0132 604.4070 724.3256 757.9933 790.8677 867.1327 870.8906 890.9050 896.8348 922.9053 948.7823 1025.8043 1062.2517 1075.9477 1112.5224 1132.1115 1160.9046 1202.8448 1275.3703 1299.8577 1331.5771 1352.8060 1363.6336 1383.4524 1394.7903 1415.3030 1431.4923 1468.2661 1478.5071 1485.3673 1497.2947 1504.9285 1511.3977 1580.4898 1807.5455 2934.5414 3061.0043 3062.5531 3064.3075 3073.2576 3098.7003 3118.7678 3133.1137 3134.8673 3140.8493 3158.0592 3179.9200 Zero-point correction (Hartree): 0.185762 3-ONO2-2-hexoxyl_ts1.RRtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26268745 Electronic state : 2-A Cartesian coordinates (Angs): C 0.339199 1.727002 -0.028168 C 0.292471 -0.252713 -0.548522 O 0.340001 1.710127 1.212737 C -0.844412 2.257363 -0.807011 H 1.313380 1.806516 -0.548840 C 1.037871 -1.005583 0.508519 O -0.983877 -0.651641 -0.914696 H 0.795102 -0.117879 -1.500206 N -1.960342 -0.807211 0.097457 O -2.937442 -1.341622 -0.314598 O -1.705243 -0.382198 1.177589 C 2.506519 -0.588055 0.593310 H 0.563448 -0.859250 1.474581 H 0.968890 -2.070623 0.252948 C 3.292285 -0.773844 -0.700496 H 2.556378 0.448089 0.929878 H 2.965679 -1.186528 1.380237 H 4.354530 -0.603391 -0.532658 H 3.174319 -1.786218 -1.091028 H 2.978892 -0.077016 -1.478973 H -1.773808 1.969250 -0.319254 H -0.842766 1.918427 -1.841750 H -0.782750 3.346751 -0.801178 Rotational constants (GHz): 1.4559400 0.7814400 0.6372000 Vibrational harmonic frequencies (cm-1): i418.3364 46.1596 53.7433 82.0017 116.5749 124.6612 153.9664 208.0185 229.9824 234.3570 259.2456 285.1020 322.9774 374.9819 434.2583 454.6995 503.9482 627.8871 736.5730 764.7892 808.6494 836.9776 875.2196 880.4740 897.5974 928.2833 948.8951 996.4106 1053.1543 1094.5577 1121.9038 1138.4342 1143.6667 1169.0871 1257.3350 1303.6814 1345.9013 1371.6753 1375.7257 1393.1933 1397.3918 1420.4926 1434.8864 1467.0858 1470.0616 1486.8991 1497.5757 1509.5220 1516.7642 1572.9255 1792.5406 2911.6020 3021.2728 3057.9430 3066.8358 3081.4355 3107.7592 3129.9768 3136.0922 3137.4885 3155.2848 3163.1417 3177.3242 Zero-point correction (Hartree): 0.186051 3-ONO2-2-hexoxyl_ts1.RRtmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26195751 Electronic state : 2-A Cartesian coordinates (Angs): C 0.176668 1.545281 0.534943 C 0.331400 -0.152081 -0.580346 O -0.704901 1.193385 1.338057 C -0.126565 2.563688 -0.543308 H 1.232681 1.481200 0.845797 C 1.085842 -1.194989 0.195821 O -0.960451 -0.346078 -1.022100 H 0.848118 0.284158 -1.430972 N -1.936689 -0.782546 -0.075790 O -3.030005 -0.478335 -0.413200 O -1.556406 -1.416779 0.852491 C 2.558688 -1.246845 -0.215091 H 0.982197 -1.006990 1.266519 H 0.622062 -2.164269 0.011286 C 3.343227 0.029951 0.061938 H 3.022878 -2.075207 0.321070 H 2.623139 -1.494263 -1.277413 H 4.392450 -0.097951 -0.199865 H 2.965861 0.874817 -0.517197 H 3.290724 0.299135 1.117787 H -1.065818 2.320113 -1.036654 H 0.677024 2.634107 -1.275696 H -0.235936 3.535399 -0.059864 Rotational constants (GHz): 1.5082700 0.8018600 0.6308500 Vibrational harmonic frequencies (cm-1): i422.2448 35.8536 57.6344 89.5791 121.3318 138.2569 180.6411 190.7271 204.2205 253.9166 266.9745 272.8057 320.6733 385.7356 433.5987 468.3251 509.8841 617.7455 725.4434 763.3404 797.8982 846.6901 867.5825 871.8541 895.1369 910.8285 945.5193 988.6437 1055.3840 1087.8347 1112.2117 1133.2521 1147.8817 1179.4209 1257.6407 1296.5799 1342.3772 1367.5224 1379.4372 1389.1566 1397.6908 1419.6361 1433.2031 1470.6108 1475.4505 1481.0422 1494.4921 1508.4988 1510.8814 1576.9009 1805.5199 2981.5888 3055.8696 3060.1875 3064.4703 3071.1947 3098.8164 3113.7171 3124.3987 3135.6936 3137.2350 3150.6559 3159.3923 Zero-point correction (Hartree): 0.185982 3-ONO2-2-hexoxyl_ts1.RRtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26370858 Electronic state : 2-A Cartesian coordinates (Angs): C -0.037989 1.846965 -0.027796 C 0.108773 -0.021268 -0.835908 O 0.335089 1.683604 1.146182 C -1.470670 2.206578 -0.354374 H 0.707686 2.198417 -0.765637 C 1.209709 -0.733034 -0.113385 O -1.141526 -0.606460 -0.962152 H 0.336753 0.314555 -1.843541 N -1.784901 -1.073351 0.207416 O -2.758108 -1.703575 -0.048765 O -1.307423 -0.773719 1.253904 C 2.563070 -0.097441 -0.415224 H 1.031882 -0.720893 0.958961 H 1.202920 -1.778392 -0.445848 C 3.697320 -0.860214 0.255768 H 2.724770 -0.066563 -1.495934 H 2.551838 0.932209 -0.054709 H 4.660981 -0.399546 0.044940 H 3.561162 -0.875348 1.337193 H 3.734373 -1.893225 -0.092308 H -2.152427 1.677660 0.309037 H -1.720867 1.999506 -1.393597 H -1.590299 3.276752 -0.178300 Rotational constants (GHz): 1.4280500 0.7602300 0.5962500 Vibrational harmonic frequencies (cm-1): i424.1385 47.7736 60.3889 89.3935 94.2061 121.7069 127.3164 220.4723 225.7049 246.6975 248.9505 263.2480 291.7811 372.4810 415.5307 466.4851 503.1717 629.2525 739.4081 751.9842 807.4272 844.1003 878.8454 882.4191 915.1694 933.3772 955.0761 1009.4988 1059.2022 1086.2512 1124.8248 1141.3677 1154.8139 1181.1742 1267.5027 1299.0015 1339.2786 1370.7914 1376.3005 1396.0338 1398.1748 1416.2256 1429.9468 1466.2875 1468.2256 1485.9224 1494.0597 1505.3141 1509.0492 1568.7580 1792.7140 2919.6607 3025.5219 3052.6923 3063.3135 3066.7340 3103.7559 3132.3629 3137.2757 3142.1658 3145.7539 3156.4653 3163.2719 Zero-point correction (Hartree): 0.185858 3-ONO2-2-hexoxyl_ts1.RRtmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25817694 Electronic state : 2-A Cartesian coordinates (Angs): C -1.159416 -1.759049 0.018542 C -0.213819 -0.321143 1.114769 O -0.449965 -1.896770 -0.991867 C -2.566105 -1.207381 -0.063249 H -0.986455 -2.450398 0.864775 C 1.262418 -0.531251 0.957062 O -0.741605 0.959129 1.010601 H -0.625041 -0.685662 2.050837 N -0.632363 1.643015 -0.229536 O -0.635983 2.821667 -0.087356 O -0.601868 0.980019 -1.213107 C 1.959818 -0.017142 -0.297510 H 1.734785 -0.079439 1.839240 H 1.420868 -1.609338 1.036355 C 3.433603 -0.402513 -0.278375 H 1.468344 -0.433610 -1.174902 H 1.876962 1.070220 -0.357204 H 3.946874 -0.027738 -1.162134 H 3.937468 0.003477 0.600227 H 3.547409 -1.486932 -0.259241 H -2.622659 -0.430355 -0.820875 H -2.912474 -0.826189 0.896575 H -3.223162 -2.026633 -0.360492 Rotational constants (GHz): 1.1765700 0.9848000 0.6780200 Vibrational harmonic frequencies (cm-1): i422.6985 39.5136 73.0431 92.0490 120.7864 145.8063 164.7408 189.9560 211.1362 219.1697 253.3434 265.1231 288.1101 348.0498 413.6434 502.2665 568.3958 618.2617 729.1099 756.1903 809.8904 854.4731 865.4414 876.1646 891.5073 937.7192 956.3858 997.5074 1063.1291 1071.2001 1120.9853 1144.4922 1154.8485 1176.0613 1278.9307 1328.4510 1343.7092 1372.3704 1376.4959 1396.7292 1408.6469 1415.2066 1429.8699 1453.1823 1469.2900 1488.4131 1493.6528 1505.2365 1508.1839 1569.4448 1797.2244 2918.2520 3011.2713 3058.6551 3065.3932 3066.1050 3091.1500 3116.7970 3133.4583 3141.2530 3142.5125 3158.4220 3174.4581 Zero-point correction (Hartree): 0.185970 3-ONO2-2-hexoxyl_ts1.RRtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26159008 Electronic state : 2-A Cartesian coordinates (Angs): C 1.797065 -1.181431 0.382654 C -0.033115 -0.813432 -0.498508 O 1.732866 -0.373655 1.321358 C 2.728108 -0.941892 -0.784869 H 1.521927 -2.237145 0.560804 C -1.080305 -1.277016 0.464349 O 0.101777 0.485929 -0.946517 H 0.094368 -1.423261 -1.388737 N 0.194783 1.535580 0.018869 O 0.915230 2.400566 -0.349671 O -0.484642 1.450258 0.987694 C -2.504796 -1.204616 -0.110578 H -0.838878 -2.323894 0.659520 H -1.010119 -0.748021 1.409649 C -3.056988 0.206499 -0.265987 H -2.528404 -1.722067 -1.072877 H -3.151586 -1.773816 0.559200 H -4.082476 0.174118 -0.632007 H -3.051349 0.733401 0.687160 H -2.471788 0.792670 -0.974033 H 2.711378 0.107895 -1.070462 H 2.484026 -1.569636 -1.640590 H 3.737750 -1.192759 -0.454990 Rotational constants (GHz): 1.4492600 0.8971800 0.6856100 Vibrational harmonic frequencies (cm-1): i389.9993 38.9722 52.9083 70.0880 109.4700 125.5526 146.1227 190.3111 222.6078 235.8299 255.2558 273.2607 327.0931 358.9160 457.3503 496.5416 517.9087 587.7451 700.9659 779.6540 789.3863 852.0854 854.6383 869.6180 876.9045 906.8795 935.2853 967.6215 1062.8638 1069.3899 1104.9292 1133.7213 1157.2458 1187.3571 1262.5777 1297.7142 1349.5680 1365.7309 1374.3686 1385.2500 1398.7987 1421.7513 1435.5330 1473.9016 1480.7820 1484.0490 1491.1615 1505.5726 1510.9945 1592.0654 1802.9120 2935.5892 3053.6827 3065.4029 3071.4078 3078.6733 3092.5554 3135.2266 3139.2997 3146.3788 3150.5444 3165.7972 3171.5193 Zero-point correction (Hartree): 0.185792 3-ONO2-2-hexoxyl_ts1.RRtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26352635 Electronic state : 2-A Cartesian coordinates (Angs): C 1.531522 -1.410436 0.460412 C -0.248310 -0.695454 -0.300101 O 1.816502 -0.475342 1.222687 C 2.312832 -1.636547 -0.814588 H 1.015157 -2.298853 0.868664 C -1.243532 -0.742593 0.816468 O 0.123887 0.473645 -0.933361 H -0.370581 -1.415058 -1.102881 N 0.555036 1.573839 -0.129703 O 1.382291 2.216541 -0.681125 O 0.006073 1.739663 0.909698 C -2.558833 -0.027305 0.479520 H -1.443509 -1.803874 0.983587 H -0.809177 -0.340787 1.728385 C -3.236746 -0.568818 -0.773449 H -3.222959 -0.138225 1.337445 H -2.365135 1.039562 0.370452 H -4.207920 -0.100384 -0.924383 H -2.639047 -0.376737 -1.665340 H -3.393813 -1.646505 -0.699549 H 2.495685 -0.687726 -1.315342 H 1.808762 -2.328168 -1.487921 H 3.275665 -2.069259 -0.537962 Rotational constants (GHz): 1.3671500 0.8643400 0.6778000 Vibrational harmonic frequencies (cm-1): i382.6973 38.2970 56.8304 74.6637 105.7975 111.1407 144.9311 191.9222 215.7671 229.6164 246.8561 264.1750 295.6505 407.0902 461.7998 505.0360 522.2901 586.3369 724.1872 758.7673 796.4012 842.5839 866.3281 868.0539 884.8287 899.4418 937.4299 975.0560 1057.1702 1064.2532 1108.8834 1131.7526 1157.9881 1188.1910 1267.4979 1286.7756 1351.5104 1364.7825 1366.9587 1385.9096 1398.2317 1418.6674 1435.9704 1475.1954 1480.8744 1490.9422 1495.2611 1506.3613 1512.1323 1594.1134 1803.3244 2932.8026 3057.7332 3065.1041 3067.9481 3078.3077 3110.4891 3132.3733 3135.5736 3138.7861 3146.3037 3162.7023 3171.1454 Zero-point correction (Hartree): 0.185792 3-ONO2-2-hexoxyl_ts1.RRtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26382052 Electronic state : 2-A Cartesian coordinates (Angs): C 1.500279 -1.450654 0.492180 C -0.021163 -0.666889 -0.664293 O 1.502554 -0.616088 1.408768 C 2.625662 -1.498457 -0.516784 H 0.936339 -2.392610 0.623228 C -1.284278 -0.850506 0.113021 O 0.473222 0.569978 -1.027178 H 0.104532 -1.282931 -1.549369 N 0.607335 1.569663 -0.016207 O 1.548987 2.260719 -0.208411 O -0.244052 1.627798 0.809787 C -2.482819 -0.146176 -0.532240 H -1.467369 -1.927485 0.135504 H -1.156228 -0.519607 1.141285 C -3.759923 -0.401568 0.256803 H -2.282566 0.924108 -0.580023 H -2.600643 -0.495097 -1.560603 H -4.612621 0.096400 -0.202191 H -3.981073 -1.468370 0.308660 H -3.661179 -0.030455 1.277074 H 2.903206 -0.489803 -0.816490 H 2.368482 -2.095109 -1.390689 H 3.485541 -1.960450 -0.028777 Rotational constants (GHz): 1.4548500 0.7927600 0.6228200 Vibrational harmonic frequencies (cm-1): i383.9630 38.8022 57.8766 66.3536 93.3064 109.7403 138.0024 190.7485 214.7200 233.0712 245.9687 282.8135 293.6677 326.3018 465.3039 504.3229 518.0993 588.5653 715.5439 751.9637 797.4124 844.9031 866.7611 871.2199 889.2649 908.3279 939.6365 978.8940 1059.6715 1066.7877 1115.2247 1131.9248 1172.3344 1189.3374 1270.5414 1307.1077 1329.8182 1366.7380 1371.8586 1385.8954 1398.1498 1413.8491 1433.1662 1474.1645 1481.4714 1488.0256 1495.5225 1503.0373 1510.1541 1594.7992 1802.3490 2937.4365 3061.1001 3063.4234 3064.8789 3069.4980 3109.4608 3132.3327 3135.0917 3139.5347 3141.9591 3162.5664 3166.1264 Zero-point correction (Hartree): 0.185618 3-ONO2-2-hexoxyl_ts1.RRtpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26977627 Electronic state : 2-A Cartesian coordinates (Angs): C -0.453456 1.637760 0.272271 C -0.223342 -0.356766 -0.091661 O -0.817373 2.053838 -0.839443 C 0.901883 2.006316 0.834449 H -1.224540 1.401085 1.030746 C -1.367844 -0.749672 -0.967725 O 0.972242 -0.484128 -0.768770 H -0.178886 -0.709853 0.930976 N 2.118963 -0.759842 0.006315 O 3.113963 -0.694428 -0.634441 O 1.961027 -1.030684 1.158290 C -2.737311 -0.464379 -0.356306 H -1.262271 -0.230300 -1.919577 H -1.265898 -1.824176 -1.162486 C -2.955580 -1.129721 0.998192 H -2.874456 0.614678 -0.284395 H -3.489105 -0.822951 -1.059614 H -3.981701 -0.994136 1.336041 H -2.760241 -2.202263 0.945056 H -2.306095 -0.711484 1.768696 H 1.662343 1.944168 0.056855 H 1.174894 1.390902 1.689846 H 0.848246 3.045219 1.163241 Rotational constants (GHz): 1.4918200 0.7271300 0.6071100 Vibrational harmonic frequencies (cm-1): i420.5856 60.2132 66.6341 84.8430 97.3243 118.4591 176.0781 205.9804 239.8175 246.4384 250.3733 275.2150 311.8445 395.6507 429.1337 476.3417 510.0450 640.8573 723.9515 764.8666 797.8807 838.7420 879.8018 887.2986 905.5757 923.3280 946.4096 1015.1715 1053.5875 1095.3831 1124.8371 1137.2373 1144.5861 1169.2348 1260.5551 1300.0672 1333.4030 1370.6966 1372.5308 1384.1998 1395.5820 1418.7101 1432.7257 1465.6932 1477.0758 1491.9268 1498.4096 1509.0476 1514.6944 1579.0971 1787.5511 2919.8014 3025.4118 3057.5393 3065.2151 3082.8899 3108.7810 3122.8789 3131.7677 3134.6736 3138.2949 3161.3185 3198.7979 Zero-point correction (Hartree): 0.186200 3-ONO2-2-hexoxyl_ts1.RRtpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26878922 Electronic state : 2-A Cartesian coordinates (Angs): C 0.057951 1.479448 -0.630975 C -0.158035 -0.325120 0.210299 O 1.189699 1.379509 -1.148960 C -0.162992 2.400210 0.551818 H -0.821300 1.328368 -1.282347 C -1.473765 -0.897102 -0.213674 O 0.859152 -1.117679 -0.256492 H -0.035899 -0.014048 1.242936 N 2.149371 -0.786322 0.229700 O 3.006724 -1.322998 -0.383383 O 2.202695 -0.073332 1.182987 C -2.676922 -0.116995 0.303737 H -1.498510 -0.970889 -1.303398 H -1.517350 -1.924867 0.165484 C -3.984145 -0.816910 -0.044363 H -2.594153 -0.001127 1.387177 H -2.677971 0.888709 -0.119330 H -4.841884 -0.253188 0.318071 H -4.087366 -0.929101 -1.124072 H -4.022874 -1.812164 0.399189 H 0.687415 2.332477 1.228153 H -1.084463 2.171276 1.086346 H -0.229953 3.423622 0.179618 Rotational constants (GHz): 1.6609200 0.6574400 0.5408400 Vibrational harmonic frequencies (cm-1): i407.2054 51.8605 72.1649 86.8854 114.6265 123.1153 140.8489 206.7215 219.3509 240.6197 254.7347 290.0281 312.0237 346.2045 410.3412 470.7970 511.9392 654.5793 730.6038 747.2060 795.4955 859.5355 877.9454 887.8337 918.6256 931.8581 966.7236 1037.7186 1067.1544 1102.3632 1123.9426 1145.3671 1160.6978 1193.2633 1266.5094 1294.2387 1329.6281 1358.2232 1364.5992 1391.4854 1397.6516 1418.7061 1437.4905 1472.5107 1473.8823 1483.7968 1498.1385 1504.9219 1513.3216 1552.2765 1802.8222 2943.1038 3029.0838 3058.3570 3063.9727 3064.4772 3084.1614 3102.9796 3132.7296 3136.2254 3143.7982 3158.2376 3164.3695 Zero-point correction (Hartree): 0.186115 3-ONO2-2-hexoxyl_ts1.RRtpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27014081 Electronic state : 2-A Cartesian coordinates (Angs): C -0.179358 1.720823 0.199439 C -0.120204 -0.314942 0.219844 O -0.765302 1.941642 -0.873529 C 1.279985 2.078914 0.374874 H -0.771181 1.703722 1.134270 C -1.429283 -0.775045 -0.330322 O 0.919048 -0.674452 -0.614025 H 0.094233 -0.464151 1.271810 N 2.177347 -0.886653 -0.011600 O 3.035869 -1.031563 -0.815776 O 2.226597 -0.911558 1.180991 C -2.623493 -0.285156 0.480337 H -1.512464 -0.440180 -1.364755 H -1.410104 -1.871449 -0.339688 C -3.920299 -0.916116 -0.009193 H -2.472683 -0.521061 1.537209 H -2.687303 0.799234 0.390707 H -4.774488 -0.551010 0.558496 H -4.089340 -0.678424 -1.059755 H -3.890210 -2.001984 0.088050 H 1.845986 1.803341 -0.514113 H 1.712300 1.622391 1.263608 H 1.340042 3.162722 0.484205 Rotational constants (GHz): 1.6197400 0.6497800 0.5307800 Vibrational harmonic frequencies (cm-1): i421.3148 62.7882 65.8163 70.3850 109.7085 118.9804 133.2991 224.8045 240.0713 253.4544 258.8219 261.0669 293.2731 340.9272 424.1796 492.8427 509.8332 644.6361 725.4106 747.6538 798.1199 844.3139 883.5637 892.0770 917.7800 932.7335 943.7486 1035.0220 1064.0500 1100.3607 1127.5700 1136.6490 1145.3739 1186.6460 1270.8494 1294.1099 1333.6942 1360.2539 1373.6330 1393.3360 1396.0184 1416.1547 1432.7072 1465.5665 1480.3954 1492.5369 1495.7014 1505.5277 1509.5851 1576.5679 1787.7232 2922.9739 3027.7703 3053.2046 3062.9506 3066.2809 3107.0253 3116.9481 3134.8649 3136.0211 3141.7450 3161.7100 3183.7359 Zero-point correction (Hartree): 0.186093 3-ONO2-2-hexoxyl_ts1.RRtppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26510161 Electronic state : 2-A Cartesian coordinates (Angs): C -0.254070 1.929255 0.219568 C -0.112892 0.016070 0.867864 O -1.247280 1.898801 -0.526893 C 1.129085 2.168976 -0.346654 H -0.394113 2.249280 1.269469 C -1.494386 -0.452803 1.239597 O 0.453668 -0.716111 -0.154246 H 0.584322 0.225100 1.669260 N 1.856645 -0.883165 -0.123324 O 2.263833 -1.380419 -1.119103 O 2.438386 -0.536407 0.859163 C -2.183686 -1.388826 0.245870 H -1.404559 -0.961117 2.204239 H -2.111412 0.433125 1.403266 C -2.544160 -0.751045 -1.089577 H -1.553759 -2.264602 0.083138 H -3.091317 -1.750007 0.731681 H -3.073222 -1.468623 -1.715827 H -3.180511 0.120849 -0.945700 H -1.659159 -0.415448 -1.626440 H 1.273850 1.572757 -1.247237 H 1.914862 1.964326 0.378416 H 1.190293 3.219848 -0.632381 Rotational constants (GHz): 1.3357600 0.8664300 0.6667500 Vibrational harmonic frequencies (cm-1): i425.4655 45.5796 65.1187 84.7194 89.2701 141.7599 176.9719 199.8164 239.6991 245.1142 253.7244 271.1429 315.2200 364.3288 440.6144 504.3771 534.5917 618.1037 735.7584 794.8573 798.5806 822.7612 877.3573 887.0963 897.4458 934.1403 953.9169 1011.7106 1064.7963 1073.6621 1116.2209 1133.4758 1147.5515 1178.0076 1265.5433 1308.0413 1356.7954 1366.5844 1384.8952 1385.3981 1394.5583 1423.8718 1428.1445 1464.0607 1480.0320 1489.5448 1492.2935 1502.0981 1506.5695 1571.6531 1788.6588 2919.8781 3045.3218 3066.2235 3069.0806 3074.0495 3092.3643 3106.4622 3136.1542 3142.7682 3155.5726 3160.7688 3192.8441 Zero-point correction (Hartree): 0.186326 3-ONO2-2-hexoxyl_ts1.RRtppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26642783 Electronic state : 2-A Cartesian coordinates (Angs): C 0.106000 1.702350 -0.438691 C -0.157542 0.202822 0.893796 O 0.050110 1.033853 -1.490805 C 1.372647 2.420821 -0.029589 H -0.814475 2.192732 -0.072860 C -1.611077 0.201222 1.255752 O 0.184214 -0.999746 0.312853 H 0.562111 0.546257 1.629261 N 1.552806 -1.205402 0.076397 O 1.758852 -2.186587 -0.554567 O 2.314657 -0.413529 0.544787 C -2.615979 0.132786 0.099728 H -1.775529 -0.652330 1.924148 H -1.788187 1.101722 1.845370 C -2.561334 -1.145027 -0.729374 H -3.606864 0.237607 0.544378 H -2.474564 0.991355 -0.557576 H -3.416532 -1.189543 -1.402399 H -1.656839 -1.183187 -1.331335 H -2.586886 -2.030533 -0.092359 H 2.251656 1.877166 -0.361634 H 1.419310 2.585579 1.046619 H 1.358202 3.399214 -0.514271 Rotational constants (GHz): 1.2993700 0.9318900 0.6906500 Vibrational harmonic frequencies (cm-1): i408.8054 30.1174 68.4732 74.5768 93.6062 106.7791 159.1566 222.1200 235.8714 245.4654 269.3830 296.2203 323.3108 366.0104 440.5190 504.5980 552.4892 613.2884 731.0443 796.2961 806.2503 836.8518 881.6406 890.7676 915.6889 921.5429 947.4915 1010.4722 1062.8799 1076.7076 1120.5467 1140.3455 1153.7771 1180.7459 1263.4150 1308.0907 1349.4632 1366.6701 1377.6836 1389.7322 1398.4274 1420.8045 1425.3972 1467.3860 1469.3672 1482.8117 1489.0418 1498.7172 1516.8526 1571.5134 1790.0857 2935.4857 3027.1878 3064.8342 3065.3559 3071.2983 3103.0874 3111.9165 3128.5763 3132.4164 3162.5180 3166.3435 3186.1937 Zero-point correction (Hartree): 0.186390 3-ONO2-2-hexoxyl_ts1.RRtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26855555 Electronic state : 2-A Cartesian coordinates (Angs): C 0.036696 1.933137 0.206390 C -0.050269 -0.031958 0.749331 O -0.899284 2.043305 -0.602898 C 1.474007 2.054878 -0.251594 H -0.145591 2.208906 1.262060 C -1.503067 -0.363046 0.880151 O 0.562772 -0.761374 -0.248136 H 0.548965 0.051750 1.647277 N 1.936033 -1.042621 -0.083605 O 2.410577 -1.519354 -1.059647 O 2.432770 -0.795773 0.973379 C -2.215250 -0.700433 -0.425304 H -1.589761 -1.207190 1.575479 H -1.986914 0.490608 1.359851 C -3.708259 -0.891823 -0.197204 H -2.041776 0.105023 -1.137905 H -1.783027 -1.607068 -0.849861 H -4.215466 -1.156442 -1.123447 H -3.898754 -1.685516 0.527212 H -4.161382 0.024553 0.182524 H 1.623806 1.493219 -1.173023 H 2.179448 1.734285 0.512994 H 1.660396 3.107256 -0.470121 Rotational constants (GHz): 1.4381100 0.7374500 0.5688000 Vibrational harmonic frequencies (cm-1): i413.1847 50.7640 61.5446 64.8970 96.1269 100.9309 161.0629 213.5428 236.7599 239.0601 257.8265 270.7278 298.2726 307.4133 423.4748 504.1912 571.7514 614.3934 729.6729 767.7992 795.9376 853.5568 879.2580 884.6374 901.4466 930.4518 947.4192 1017.2846 1060.6684 1069.7405 1120.9941 1141.3608 1148.6682 1174.0320 1263.5467 1321.1277 1333.0729 1352.4128 1366.7292 1394.1490 1403.6705 1415.8765 1419.4381 1458.9562 1476.0756 1491.6398 1496.5181 1505.6448 1509.8558 1572.8268 1787.6277 2922.4682 3017.6538 3057.8638 3066.1221 3079.4545 3092.4258 3114.1258 3136.2510 3138.3735 3140.1016 3161.1795 3192.0196 Zero-point correction (Hartree): 0.185859 3-ONO2-2-hexoxyl_ts1.RRtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26847832 Electronic state : 2-A Cartesian coordinates (Angs): C -1.588480 -1.562748 0.244238 C 0.143464 -0.496302 0.326188 O -1.454068 -2.172936 -0.827948 C -2.625162 -0.470642 0.393788 H -1.303408 -2.071333 1.185163 C 1.213855 -1.443191 -0.105097 O -0.016114 0.536992 -0.576079 H 0.100164 -0.177972 1.361426 N -0.440991 1.777588 -0.060758 O -0.688698 2.555355 -0.920570 O -0.483119 1.903215 1.126475 C 2.609709 -1.003144 0.354124 H 0.976912 -2.425473 0.303914 H 1.168339 -1.537196 -1.190381 C 3.018690 0.379486 -0.140199 H 2.653126 -1.031870 1.445112 H 3.322618 -1.747643 -0.003276 H 4.059259 0.585190 0.105495 H 2.901849 0.459948 -1.221370 H 2.415231 1.163797 0.318923 H -2.646697 0.149333 -0.501703 H -2.457101 0.139825 1.279660 H -3.599820 -0.951479 0.489081 Rotational constants (GHz): 1.1324600 0.9805000 0.6097100 Vibrational harmonic frequencies (cm-1): i410.8540 50.4144 58.3849 61.1961 79.7637 109.1498 146.1437 229.2871 231.5424 241.2543 262.5440 276.9587 311.0742 368.5319 452.7092 494.2835 509.2166 607.1707 720.3373 783.3267 796.1516 858.1052 874.2308 884.4901 899.3709 923.8569 940.3751 1002.4397 1066.2616 1070.6019 1106.9738 1126.6762 1148.3128 1180.5347 1268.3136 1291.8136 1335.2428 1366.1335 1369.0480 1382.5691 1394.9839 1421.1159 1427.4029 1473.6944 1474.1885 1490.9588 1492.3288 1503.9991 1513.2094 1578.3624 1784.6335 2919.9861 3059.4299 3063.1326 3065.4073 3084.6956 3097.7510 3128.5489 3133.1954 3135.7061 3140.8326 3160.0249 3183.8928 Zero-point correction (Hartree): 0.185926 3-ONO2-2-hexoxyl_ts1.RRtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26908179 Electronic state : 2-A Cartesian coordinates (Angs): C -1.237573 -1.770407 0.393095 C 0.252938 -0.397032 0.190659 O -1.148881 -2.402834 -0.670825 C -2.427935 -0.876930 0.668988 H -0.731404 -2.169695 1.292724 C 1.412808 -1.147336 -0.373785 O -0.205113 0.553572 -0.699216 H 0.282695 -0.049405 1.215371 N -0.796733 1.710517 -0.150345 O -1.300338 2.389376 -0.981177 O -0.711099 1.873457 1.029596 C 2.660513 -0.268421 -0.527096 H 1.616537 -1.982593 0.299155 H 1.117089 -1.572367 -1.331833 C 3.132106 0.354081 0.781736 H 3.452324 -0.889139 -0.947676 H 2.455652 0.513298 -1.260151 H 4.073252 0.883945 0.644972 H 2.407774 1.071159 1.171097 H 3.286626 -0.411296 1.544290 H -2.688591 -0.313633 -0.226423 H -2.254823 -0.205188 1.508192 H -3.273700 -1.520996 0.914092 Rotational constants (GHz): 1.1198000 0.9293400 0.6087600 Vibrational harmonic frequencies (cm-1): i405.5391 40.6895 55.2380 67.3238 74.8488 111.5671 145.9628 220.0653 231.4319 241.6079 254.5510 272.8241 307.2687 391.4333 453.8098 500.7859 520.8294 594.6910 729.3267 760.2061 797.8915 864.7357 873.6334 883.7384 899.7427 924.4544 948.4934 1008.1064 1059.5953 1068.5230 1111.1095 1126.8915 1151.8753 1173.7902 1274.3425 1290.7250 1341.1094 1366.2104 1367.7079 1382.0939 1395.5395 1418.3098 1432.7889 1476.0094 1479.2456 1492.2041 1494.7763 1505.5780 1510.9721 1578.4859 1786.1561 2916.6940 3056.2770 3064.4287 3071.8884 3078.4562 3103.3593 3125.1702 3134.4731 3135.7879 3138.7035 3159.3642 3201.2799 Zero-point correction (Hartree): 0.186001 3-ONO2-2-hexoxyl_ts1.RRtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26928353 Electronic state : 2-A Cartesian coordinates (Angs): C 0.793589 1.987286 0.250268 C -0.183847 0.202332 0.385887 O 0.313197 2.456880 -0.792903 C 2.240543 1.548012 0.310708 H 0.352559 2.285852 1.220540 C -1.599280 0.503576 0.027239 O 0.395497 -0.636318 -0.544958 H 0.064336 -0.051757 1.409734 N 1.427926 -1.482498 -0.089977 O 1.958655 -2.054762 -0.982284 O 1.628473 -1.534218 1.085812 C -2.521972 -0.694014 0.270181 H -1.921027 1.358402 0.624898 H -1.637337 0.816626 -1.016342 C -3.963712 -0.366071 -0.095622 H -2.171037 -1.541073 -0.321682 H -2.462392 -0.993966 1.318855 H -4.617749 -1.219623 0.075483 H -4.335577 0.468528 0.499596 H -4.041231 -0.086159 -1.146372 H 2.506642 1.007796 -0.597305 H 2.452982 0.945522 1.192060 H 2.855850 2.447951 0.353085 Rotational constants (GHz): 1.2338900 0.7664200 0.5371400 Vibrational harmonic frequencies (cm-1): i406.0750 54.2916 61.0745 70.8045 81.0798 87.1118 123.9821 231.6750 236.7771 247.8730 254.2511 255.5244 303.1413 309.6149 457.2915 503.7282 517.1998 602.0877 723.0679 753.9040 797.7155 864.8685 873.1806 893.8218 902.2164 921.3775 942.1480 1023.4892 1062.6658 1067.5266 1117.0475 1126.0467 1152.4411 1190.7491 1273.3339 1299.7882 1328.0615 1357.8528 1365.3291 1385.7644 1394.8128 1415.8772 1425.7991 1474.2851 1479.3278 1490.4481 1497.1271 1504.5217 1511.4741 1578.3102 1786.8305 2916.1868 3057.2649 3062.7228 3065.3223 3079.1915 3094.2023 3126.7204 3134.6034 3134.9629 3140.0163 3161.4204 3184.3695 Zero-point correction (Hartree): 0.185752 3-ONO2-2-hexoxyl_ts1.RRttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26658044 Electronic state : 2-A Cartesian coordinates (Angs): C -0.566371 1.485029 0.152998 C -0.080107 -0.501451 0.187328 O -1.007811 1.611786 -0.998844 C 0.744227 2.124059 0.556127 H -1.277868 1.311006 0.984066 C -1.246939 -1.252918 -0.364612 O 1.021336 -0.616506 -0.635762 H 0.151914 -0.591563 1.242236 N 2.288754 -0.566038 -0.017748 O 3.168006 -0.520289 -0.811137 O 2.328309 -0.590682 1.175252 C -2.504292 -1.155372 0.513215 H -1.447751 -0.896153 -1.375769 H -0.922444 -2.294947 -0.450547 C -3.541346 -0.162015 -0.000721 H -2.961514 -2.142855 0.571818 H -2.216464 -0.901647 1.537177 H -4.397910 -0.117980 0.670860 H -3.127544 0.838066 -0.111692 H -3.900524 -0.468932 -0.983353 H 1.479651 2.007862 -0.239379 H 1.128128 1.728615 1.494577 H 0.561302 3.192318 0.682164 Rotational constants (GHz): 1.7556200 0.6740400 0.5700200 Vibrational harmonic frequencies (cm-1): i420.1036 58.4665 66.7262 88.8301 109.6547 130.8695 151.9458 183.7044 229.9692 241.6733 245.6695 254.3340 323.3658 405.5063 415.2724 455.6077 511.0274 640.1292 725.7969 772.1547 797.4745 827.2847 878.5869 890.7207 907.4609 929.5883 960.2009 1027.5020 1066.1930 1102.7934 1118.4226 1135.9657 1140.6456 1178.6495 1261.1056 1295.9676 1329.9910 1369.2821 1375.4504 1383.5196 1396.4978 1424.8957 1431.4269 1467.3924 1475.9413 1490.1038 1494.7735 1502.2881 1514.7449 1586.7094 1787.2149 2916.0842 3040.1794 3052.2896 3065.2644 3070.1979 3100.8721 3108.3044 3133.6437 3134.2874 3160.7405 3162.5257 3186.5724 Zero-point correction (Hartree): 0.186105 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 3-ONO2-2-hexoxyl_ts2.RRmptp 2.090e+44 0.50 0.50 8.910e+43 41.9 3-ONO2-2-hexoxyl_ts2.RRmptt 6.712e+43 0.00 0.00 6.712e+43 31.6 3-ONO2-2-hexoxyl_ts2.RRmptm 4.762e+43 0.73 0.73 1.387e+43 6.53 3-ONO2-2-hexoxyl_ts2.RRmttt 7.253e+43 0.99 0.99 1.366e+43 6.43 3-ONO2-2-hexoxyl_ts2.RRttpt 2.938e+44 2.68 2.68 3.155e+42 1.49 3-ONO2-2-hexoxyl_ts2.RRmtpm 6.949e+43 1.88 1.88 2.902e+42 1.37 3-ONO2-2-hexoxyl_ts2.RRmtmm 4.112e+43 1.60 1.60 2.769e+42 1.3 3-ONO2-2-hexoxyl_ts2.RRmpmt 4.409e+43 1.68 1.68 2.581e+42 1.22 3-ONO2-2-hexoxyl_ts2.RRppmt 4.940e+43 1.76 1.76 2.550e+42 1.2 3-ONO2-2-hexoxyl_ts2.RRtptt 1.478e+44 2.43 2.43 2.460e+42 1.16 3-ONO2-2-hexoxyl_ts2.RRmpmm 2.398e+43 1.51 1.51 1.860e+42 0.876 3-ONO2-2-hexoxyl_ts2.RRtptp 1.202e+44 2.47 2.47 1.847e+42 0.87 3-ONO2-2-hexoxyl_ts2.RRttmt 1.280e+44 2.68 2.68 1.396e+42 0.657 3-ONO2-2-hexoxyl_ts2.RRtppt 4.120e+43 2.01 2.01 1.384e+42 0.651 3-ONO2-2-hexoxyl_ts2.RRppmp 4.321e+43 2.06 2.06 1.344e+42 0.632 3-ONO2-2-hexoxyl_ts2.RRmtpt 2.903e+43 2.04 2.04 9.229e+41 0.434 3-ONO2-2-hexoxyl_ts2.RRmppt 3.481e+43 2.30 2.30 7.114e+41 0.335 3-ONO2-2-hexoxyl_ts2.RRttmm 9.887e+43 3.10 3.10 5.304e+41 0.25 3-ONO2-2-hexoxyl_ts2.RRtpmt 9.847e+43 3.22 3.22 4.310e+41 0.203 3-ONO2-2-hexoxyl_ts2.RRmtpp 2.835e+43 2.86 2.86 2.260e+41 0.106 3-ONO2-2-hexoxyl_ts2.RRppmm 5.147e+43 3.25 3.25 2.128e+41 0.1 3-ONO2-2-hexoxyl_ts2.RRttpp 6.004e+43 3.40 3.40 1.935e+41 0.0911 3-ONO2-2-hexoxyl_ts2.RRtptm 5.581e+43 3.49 3.49 1.531e+41 0.0721 3-ONO2-2-hexoxyl_ts2.RRtpmm 5.703e+43 3.57 3.57 1.367e+41 0.0644 3-ONO2-2-hexoxyl_ts2.RRttmp 1.828e+44 4.30 4.30 1.283e+41 0.0604 3-ONO2-2-hexoxyl_ts2.RRpppp 3.435e+43 3.32 3.32 1.256e+41 0.0591 3-ONO2-2-hexoxyl_ts2.RRpmtt 1.108e+44 4.03 4.03 1.218e+41 0.0573 3-ONO2-2-hexoxyl_ts2.RRmtmp 4.075e+43 3.50 3.50 1.109e+41 0.0522 3-ONO2-2-hexoxyl_ts2.RRpttt 1.840e+44 4.46 4.46 9.892e+40 0.0466 3-ONO2-2-hexoxyl_ts2.RRpptm 2.535e+43 3.33 3.33 9.232e+40 0.0435 3-ONO2-2-hexoxyl_ts2.RRpmtp 5.743e+43 4.13 4.13 5.403e+40 0.0254 3-ONO2-2-hexoxyl_ts2.RRmpmp 2.429e+43 3.68 3.68 4.869e+40 0.0229 3-ONO2-2-hexoxyl_ts2.RRtpmp 1.599e+44 5.13 5.13 2.769e+40 0.013 3-ONO2-2-hexoxyl_ts2.RRptpt 5.443e+43 4.60 4.60 2.286e+40 0.0108 3-ONO2-2-hexoxyl_ts2.RRtmtp 4.832e+43 4.71 4.71 1.710e+40 0.00805 3-ONO2-2-hexoxyl_ts2.RRmppp 3.781e+43 4.56 4.56 1.702e+40 0.00801 3-ONO2-2-hexoxyl_ts2.RRptmt 4.954e+43 4.81 4.81 1.468e+40 0.00691 3-ONO2-2-hexoxyl_ts2.RRpppt 1.044e+44 5.37 5.37 1.213e+40 0.00571 3-ONO2-2-hexoxyl_ts2.RRpmtm 5.160e+43 4.98 4.98 1.144e+40 0.00538 3-ONO2-2-hexoxyl_ts2.RRpttm 2.033e+44 6.16 6.16 6.209e+39 0.00292 3-ONO2-2-hexoxyl_ts2.RRptpp 3.522e+43 5.43 5.43 3.645e+39 0.00172 3-ONO2-2-hexoxyl_ts2.RRmmmt 2.210e+43 5.24 5.24 3.187e+39 0.0015 3-ONO2-2-hexoxyl_ts2.RRptpm 3.310e+43 5.67 5.67 2.297e+39 0.00108 3-ONO2-2-hexoxyl_ts2.RRmmtm 2.070e+43 5.52 5.52 1.868e+39 0.000879 3-ONO2-2-hexoxyl_ts2.RRtmtm 4.895e+43 6.11 6.11 1.630e+39 0.000767 3-ONO2-2-hexoxyl_ts2.RRptmm 3.398e+43 5.96 5.96 1.452e+39 0.000683 3-ONO2-2-hexoxyl_ts2.RRmmtt 5.469e+43 6.28 6.28 1.353e+39 0.000637 3-ONO2-2-hexoxyl_ts2.RRtmmm 5.643e+43 6.98 6.98 4.323e+38 0.000203 3-ONO2-2-hexoxyl_ts2.RRpmpt 5.840e+43 7.06 7.06 3.892e+38 0.000183 3-ONO2-2-hexoxyl_ts2.RRmmmp 1.558e+43 7.19 7.19 8.341e+37 3.93e-05 3-ONO2-2-hexoxyl_ts2.RRmttm 2.539e+42 6.47 6.47 4.559e+37 2.15e-05 3-ONO2-2-hexoxyl_ts2.RRpmpm 4.641e+43 8.45 8.45 2.925e+37 1.38e-05 3-ONO2-2-hexoxyl_ts2.RRmmpt 1.559e+43 8.76 8.76 5.884e+36 2.77e-06 3-ONO2-2-hexoxyl_ts2.RRmmpp 9.409e+42 10.39 10.39 2.259e+35 1.06e-07 Total 2.124e+44 100 3-ONO2-2-hexoxyl_ts2.RRmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24996606 Electronic state : 2-A Cartesian coordinates (Angs): C 0.287369 1.275914 -0.652480 C 0.041383 -0.248165 -0.648020 O 1.246100 1.729883 -1.273289 C 0.843991 1.920760 1.303604 H -0.618958 1.881762 -0.490106 C 0.581688 -1.153806 0.462582 O -1.365518 -0.487930 -0.925835 H 0.467948 -0.581095 -1.595567 N -2.243043 -0.247198 0.105876 O -3.364620 -0.550764 -0.145885 O -1.801744 0.233569 1.115941 C 1.951698 -1.748346 0.133860 H 0.611437 -0.636626 1.418588 H -0.134797 -1.970545 0.569230 C 3.087768 -0.733163 0.129436 H 2.165084 -2.528321 0.866011 H 1.895619 -2.246276 -0.837105 H 4.026520 -1.205146 -0.157140 H 2.893837 0.084833 -0.565132 H 3.226471 -0.308465 1.125148 H 1.809281 1.447323 1.394382 H 0.031779 1.537861 1.902655 H 0.849954 2.977861 1.086563 Rotational constants (GHz): 1.5565400 0.7353000 0.6351400 Vibrational harmonic frequencies (cm-1): i472.8129 56.4312 66.6712 100.2793 121.3751 146.4423 174.9284 198.0853 212.0779 247.2515 261.3802 314.7145 334.1858 416.7499 438.1894 463.2358 484.7395 577.7813 627.1563 677.7000 750.8085 777.6065 820.7262 867.7730 904.8190 916.5316 938.9709 950.4369 1009.9209 1033.0196 1071.7293 1115.4925 1140.4907 1160.5641 1250.1636 1307.0009 1334.6271 1348.8191 1374.1244 1386.3283 1395.4931 1411.3566 1422.0814 1431.0781 1439.5393 1489.5732 1497.5625 1510.2906 1516.6664 1606.3859 1754.1537 2977.9412 3056.0845 3060.3567 3078.0341 3095.8324 3098.9988 3123.7638 3127.8166 3140.6029 3148.2676 3289.0862 3297.7581 Zero-point correction (Hartree): 0.185324 3-ONO2-2-hexoxyl_ts2.RRmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25294919 Electronic state : 2-A Cartesian coordinates (Angs): C 0.002421 1.548050 -0.431954 C -0.068418 0.062552 -0.829004 O 0.849135 2.261003 -0.971972 C 0.717345 1.703337 1.563399 H -0.937716 1.973079 -0.043800 C 0.810487 -0.930663 -0.085158 O -1.445328 -0.370353 -0.979897 H 0.233030 0.059087 -1.877685 N -2.183736 -0.545857 0.166732 O -3.255993 -1.019617 -0.030713 O -1.693283 -0.204250 1.209784 C 2.282249 -0.738236 -0.448606 H 0.672301 -0.847722 0.990788 H 0.495063 -1.936131 -0.374844 C 3.188961 -1.609729 0.409061 H 2.421522 -0.977794 -1.505015 H 2.556978 0.312676 -0.343571 H 4.233561 -1.495159 0.124501 H 3.097014 -1.345239 1.463651 H 2.925898 -2.663517 0.308864 H 1.704388 1.275291 1.471078 H -0.023576 1.140508 2.109683 H 0.673168 2.779793 1.625185 Rotational constants (GHz): 1.3863900 0.7264100 0.6113800 Vibrational harmonic frequencies (cm-1): i495.4684 58.4118 69.8802 97.1064 108.1450 135.7859 159.8225 185.6551 227.2739 241.2291 252.1510 279.2007 346.1843 379.4790 405.8809 456.6658 509.4684 583.3979 640.4273 687.9530 752.8343 773.3267 821.6984 859.5945 911.1842 929.6858 944.6381 960.4459 1019.7416 1042.3457 1076.5680 1112.9616 1152.1680 1175.0444 1250.9203 1302.4084 1327.7730 1346.4706 1366.1805 1381.3161 1401.6080 1414.7409 1418.1649 1430.0807 1438.3396 1499.3321 1502.9875 1505.0785 1519.5790 1593.7684 1755.1167 2976.7221 3057.7870 3064.3735 3068.7210 3097.8561 3100.3508 3124.2850 3125.3836 3139.8524 3143.5419 3286.2034 3297.6679 Zero-point correction (Hartree): 0.185199 3-ONO2-2-hexoxyl_ts2.RRmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24500370 Electronic state : 2-A Cartesian coordinates (Angs): C -1.749159 -0.680432 -0.221495 C -0.556984 -0.082983 -0.994584 O -2.870479 -0.446562 -0.673864 C -2.045729 0.332924 1.632727 H -1.546327 -1.583070 0.373767 C -0.288400 1.414346 -0.861962 O 0.625568 -0.926488 -1.006344 H -0.874332 -0.241186 -2.025770 N 1.225879 -1.249573 0.185246 O 2.237804 -1.860042 0.048888 O 0.689035 -0.906969 1.203003 C 0.553324 1.955508 0.297770 H 0.175695 1.742802 -1.794553 H -1.286399 1.859460 -0.851939 C 2.057381 1.862475 0.054274 H 0.294253 3.009306 0.415796 H 0.295156 1.468877 1.234140 H 2.406362 0.840164 -0.083632 H 2.332455 2.418366 -0.842917 H 2.610446 2.284553 0.892008 H -2.117726 1.355509 1.293580 H -1.171232 0.052793 2.198340 H -2.977531 -0.151092 1.880611 Rotational constants (GHz): 1.3267800 0.9104800 0.7323300 Vibrational harmonic frequencies (cm-1): i492.6916 71.6317 97.7532 101.8166 125.0676 147.9386 177.1463 193.3638 205.3996 227.0484 244.6221 295.4558 342.6170 375.7656 410.4182 441.1880 565.2924 588.3203 650.2929 683.3304 746.1810 791.0645 818.4493 831.4934 884.2979 905.4575 928.1554 955.1375 1018.2565 1047.3837 1054.7340 1112.2164 1135.3865 1161.0377 1285.1627 1303.2784 1338.4084 1355.0994 1372.9093 1388.5010 1411.1251 1420.2022 1429.3742 1431.8132 1440.1409 1485.6048 1493.0503 1502.7600 1510.6208 1590.8328 1754.0855 3002.9998 3058.2924 3070.5160 3073.3093 3096.2860 3103.1616 3126.1338 3130.4952 3150.3751 3161.6613 3286.3366 3302.8559 Zero-point correction (Hartree): 0.185464 3-ONO2-2-hexoxyl_ts2.RRmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24745851 Electronic state : 2-A Cartesian coordinates (Angs): C -0.203197 -1.847305 -0.189245 C -0.011330 -0.550061 -0.998290 O -1.010954 -2.659868 -0.641290 C -1.264467 -1.465945 1.621754 H 0.639609 -2.163355 0.442388 C -1.085813 0.530058 -0.919128 O 1.338873 -0.018478 -0.987213 H -0.027778 -0.932479 -2.019208 N 1.880370 0.388877 0.210410 O 2.889623 1.004831 0.082599 O 1.317567 0.072373 1.222297 C -1.002770 1.576531 0.188244 H -1.081599 1.058396 -1.874934 H -2.040523 -0.001106 -0.872379 C -2.163291 2.558505 0.078563 H -1.004524 1.111846 1.171435 H -0.061561 2.124433 0.103786 H -2.104348 3.325904 0.848516 H -2.164744 3.055324 -0.892332 H -3.118752 2.043600 0.189087 H -2.149240 -0.980846 1.236922 H -0.564998 -0.866063 2.181912 H -1.379802 -2.499368 1.909400 Rotational constants (GHz): 1.0680300 0.9710800 0.6754200 Vibrational harmonic frequencies (cm-1): i493.6932 51.7765 83.6850 96.8640 131.3614 146.8706 187.8389 205.0065 209.6268 229.3050 248.9737 265.5626 334.1922 367.6567 388.5079 453.1670 573.9607 591.6553 649.8630 684.4555 749.7300 802.8433 818.0529 829.3388 881.2245 901.8646 940.2144 956.0833 1016.9156 1046.9670 1057.8267 1108.2917 1137.8806 1182.9548 1287.0999 1307.5139 1337.0044 1352.2831 1356.6567 1387.7188 1412.6116 1416.8526 1425.2048 1429.1768 1440.3498 1484.9940 1497.7555 1504.6014 1514.2344 1589.9518 1756.5258 3006.8271 3056.2316 3059.0218 3068.8532 3093.8630 3106.6372 3119.6299 3125.1776 3139.2110 3152.1622 3284.3050 3302.5651 Zero-point correction (Hartree): 0.185319 3-ONO2-2-hexoxyl_ts2.RRmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25255068 Electronic state : 2-A Cartesian coordinates (Angs): C -1.863787 -0.202669 -0.567347 C -0.454274 0.399534 -0.699413 O -2.810533 0.429031 -1.034778 C -2.465534 -0.118077 1.473134 H -1.897991 -1.299824 -0.464270 C -0.024032 1.407020 0.353155 O 0.523496 -0.625341 -1.017651 H -0.483095 0.914419 -1.661164 N 0.921162 -1.463857 -0.004785 O 1.855667 -2.140534 -0.292949 O 0.302060 -1.436955 1.025054 C 1.291131 2.125973 0.050528 H -0.838469 2.135089 0.377374 H 0.022387 0.945373 1.338175 C 2.543379 1.281494 0.277657 H 1.274717 2.502141 -0.975238 H 1.338188 3.003264 0.697165 H 3.436616 1.903448 0.242423 H 2.514085 0.802640 1.258623 H 2.659098 0.504847 -0.476181 H -2.550961 0.948836 1.611892 H -1.655920 -0.627910 1.971691 H -3.393600 -0.654579 1.349313 Rotational constants (GHz): 1.3316600 0.8766600 0.6799900 Vibrational harmonic frequencies (cm-1): i486.3460 55.7255 78.2785 82.0246 96.7589 146.3853 164.0026 176.1988 221.2488 232.8242 278.8496 299.1809 330.2948 388.8659 434.8327 475.4332 519.1800 580.6636 640.9981 678.0093 748.0229 778.5975 819.8392 855.9831 892.0531 918.1181 944.7462 954.6346 1016.2591 1055.2306 1078.5047 1111.3149 1129.4863 1168.0436 1260.9055 1295.9056 1322.3419 1352.6926 1376.2276 1381.6458 1403.0054 1412.3741 1423.4550 1429.4701 1438.2346 1487.6142 1493.3856 1507.0774 1527.0327 1599.2132 1753.4658 2976.9725 3057.7851 3063.0550 3072.8064 3096.8022 3097.4236 3126.3551 3129.4731 3137.8231 3150.3085 3286.7096 3302.1953 Zero-point correction (Hartree): 0.185243 3-ONO2-2-hexoxyl_ts2.RRmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25086079 Electronic state : 2-A Cartesian coordinates (Angs): C -0.011856 1.624358 -0.586493 C 0.125627 0.114039 -0.796016 O 0.965916 2.277144 -0.231025 C -1.278474 1.975684 1.088527 H -0.821940 2.082147 -1.181025 C 1.099050 -0.599286 0.132258 O -1.165971 -0.500505 -1.029664 H 0.523951 0.042659 -1.814323 N -1.901372 -0.958859 0.045015 O -2.968481 -1.378384 -0.277196 O -1.417212 -0.901298 1.139199 C 2.534633 -0.495612 -0.379819 H 1.033545 -0.179162 1.135369 H 0.815792 -1.650141 0.203596 C 3.515571 -1.156697 0.578376 H 2.598821 -0.972316 -1.361526 H 2.793239 0.554496 -0.514318 H 4.535926 -1.098195 0.202715 H 3.489340 -0.670031 1.553780 H 3.270309 -2.209643 0.724643 H -0.750661 1.432173 1.855911 H -2.232937 1.580565 0.769099 H -1.167102 3.048887 1.079471 Rotational constants (GHz): 1.4038000 0.7461400 0.5868800 Vibrational harmonic frequencies (cm-1): i461.6369 38.0848 48.1779 76.9357 109.4419 125.1106 148.3117 216.9269 234.5025 250.3693 255.3546 276.3447 330.9268 347.0555 408.1762 446.2435 540.7609 590.5160 645.9595 690.0810 748.6941 780.4871 817.3877 869.3237 880.4751 927.6721 928.6382 945.7687 1028.9738 1048.7446 1076.2592 1101.3247 1150.6936 1187.0308 1257.8533 1306.5550 1331.2377 1352.7113 1359.6786 1374.2407 1400.0035 1412.2560 1415.4764 1421.6981 1439.5980 1475.5141 1498.2117 1504.3626 1511.7563 1620.8852 1754.7622 2955.9632 3046.7263 3053.8831 3060.7551 3080.8212 3108.0885 3116.2071 3126.1198 3137.6865 3139.8242 3276.3195 3296.4125 Zero-point correction (Hartree): 0.184774 3-ONO2-2-hexoxyl_ts2.RRmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25884119 Electronic state : 2-A Cartesian coordinates (Angs): C -0.227744 1.019395 0.777514 C -0.066238 -0.264277 -0.039364 O -1.235655 1.215255 1.451212 C -0.409780 2.495763 -0.728839 H 0.726735 1.511674 1.034754 C -1.092292 -0.538993 -1.130962 O 1.202249 -0.238272 -0.726390 H -0.058204 -1.083897 0.679457 N 2.317001 -0.487004 0.059999 O 3.336224 -0.434581 -0.551157 O 2.141230 -0.721159 1.222249 C -2.541231 -0.554241 -0.645369 H -0.965412 0.191873 -1.929868 H -0.842367 -1.513347 -1.555928 C -2.791618 -1.552784 0.478125 H -2.834750 0.440689 -0.312602 H -3.166091 -0.801691 -1.504894 H -3.856267 -1.637818 0.689620 H -2.423473 -2.545471 0.211278 H -2.300214 -1.235549 1.397475 H -1.419091 2.316115 -1.067187 H 0.399237 2.197881 -1.382029 H -0.258077 3.369453 -0.114011 Rotational constants (GHz): 1.5542500 0.6897100 0.6222900 Vibrational harmonic frequencies (cm-1): i477.5366 63.2877 65.1741 83.2651 97.7227 115.2065 192.0344 197.6099 215.9305 228.7999 265.5657 321.2702 340.6396 367.0276 435.1900 451.7602 522.3555 586.9496 622.2256 719.9427 739.3297 764.3359 818.9977 871.5216 889.3136 915.5509 938.6373 956.4079 1011.3563 1048.4217 1064.9714 1101.9699 1141.4885 1183.4523 1248.6794 1299.8940 1333.7118 1351.0254 1370.0621 1384.8849 1390.5164 1416.3985 1419.4909 1425.8948 1441.0554 1492.4633 1497.6364 1509.6999 1518.9731 1621.1329 1760.6097 2955.3622 3058.1013 3069.1921 3074.8692 3104.2541 3112.9046 3114.2038 3123.3811 3134.2377 3142.6105 3277.5832 3287.9840 Zero-point correction (Hartree): 0.185157 3-ONO2-2-hexoxyl_ts2.RRmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25531104 Electronic state : 2-A Cartesian coordinates (Angs): C -0.216418 1.072184 0.583790 C 0.070584 -0.390772 0.240239 O -1.188887 1.380078 1.266717 C -0.694088 1.893672 -1.308414 H 0.675044 1.722819 0.548930 C -0.994220 -1.187863 -0.500156 O 1.240057 -0.458156 -0.604748 H 0.295613 -0.883347 1.187339 N 2.457374 -0.278814 0.033502 O 3.382443 -0.320519 -0.713302 O 2.448663 -0.111483 1.220351 C -2.326039 -1.344769 0.252397 H -1.162063 -0.750075 -1.485449 H -0.552701 -2.169504 -0.673206 C -3.406788 -0.351949 -0.160845 H -2.693384 -2.354700 0.068544 H -2.153432 -1.268497 1.326945 H -4.351527 -0.590796 0.326289 H -3.138110 0.663828 0.119377 H -3.572659 -0.390662 -1.239433 H -1.693799 1.512852 -1.451371 H 0.098045 1.458292 -1.902339 H -0.609047 2.939097 -1.054346 Rotational constants (GHz): 1.8496800 0.6339200 0.5896200 Vibrational harmonic frequencies (cm-1): i475.1981 65.2373 70.8408 76.9869 99.3374 147.7235 162.6389 174.7635 207.8196 220.1611 261.7469 317.5545 339.0222 375.9497 421.0918 435.3438 516.6679 592.1575 622.1143 709.7389 734.8424 766.6557 818.0934 857.3340 905.0124 924.4703 939.0356 957.5397 1019.7537 1057.4624 1072.2103 1112.2808 1119.1659 1197.6249 1238.4155 1304.9184 1333.4433 1359.3775 1369.1764 1384.4265 1392.5055 1409.9363 1419.1884 1425.2899 1440.7278 1492.0653 1500.8540 1507.6926 1521.3394 1623.9273 1759.8488 2958.6482 3058.8824 3071.2346 3076.8174 3096.5762 3108.5333 3114.1166 3119.8925 3127.6382 3157.9469 3277.9838 3289.7398 Zero-point correction (Hartree): 0.185077 3-ONO2-2-hexoxyl_ts2.RRmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25829673 Electronic state : 2-A Cartesian coordinates (Angs): C -0.069906 1.334754 -0.414142 C -0.047087 -0.193366 -0.309902 O 0.749074 1.932350 -1.105514 C 0.480324 1.934060 1.540909 H -1.052689 1.784581 -0.187246 C 1.192085 -0.843350 0.285608 O -1.135320 -0.629573 0.531479 H -0.208765 -0.568266 -1.321362 N -2.395834 -0.580322 -0.043861 O -3.258384 -0.926957 0.698377 O -2.477164 -0.212355 -1.181679 C 2.486809 -0.491502 -0.440533 H 1.269269 -0.583031 1.342622 H 1.034855 -1.923345 0.245142 C 3.657157 -1.293838 0.113194 H 2.368402 -0.687016 -1.508407 H 2.685399 0.575753 -0.355161 H 4.585048 -1.039294 -0.396295 H 3.795149 -1.097295 1.177566 H 3.490217 -2.365033 -0.006368 H 1.538404 1.719716 1.528810 H -0.157352 1.283195 2.123766 H 0.200964 2.974029 1.471841 Rotational constants (GHz): 1.5858300 0.6289800 0.5544100 Vibrational harmonic frequencies (cm-1): i479.6505 53.4461 65.8379 84.8356 90.5908 105.4736 145.3321 195.8003 213.4533 237.9192 276.9272 281.4236 322.9419 341.7985 417.9580 455.7034 533.4821 591.3733 631.9714 717.7555 742.1297 755.7607 818.9480 866.9469 902.5859 921.5158 945.2319 955.7331 1010.0765 1054.6857 1071.8578 1109.3976 1137.9537 1192.4703 1251.3452 1304.8906 1329.7690 1337.0907 1360.3103 1386.4524 1397.6619 1416.5390 1420.8851 1426.6184 1440.5170 1493.6505 1502.9285 1505.3041 1517.6977 1622.9961 1760.6256 2955.1189 3058.3352 3065.5691 3073.8444 3097.3913 3109.6472 3111.9755 3116.8313 3135.7290 3141.1599 3276.1690 3285.8897 Zero-point correction (Hartree): 0.184878 3-ONO2-2-hexoxyl_ts2.RRmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25381449 Electronic state : 2-A Cartesian coordinates (Angs): C -0.055337 -1.787589 -0.164848 C -0.120360 -0.350542 -0.690125 O -0.753902 -2.657491 -0.674726 C -0.953008 -1.633654 1.752811 H 0.883246 -2.042447 0.356618 C -1.540224 0.197955 -0.864449 O 0.616675 0.527038 0.183966 H 0.390899 -0.379143 -1.651623 N 1.993882 0.513258 0.038020 O 2.542383 1.267478 0.777458 O 2.467058 -0.222975 -0.780499 C -2.034285 1.182807 0.203497 H -1.612173 0.684785 -1.837266 H -2.184416 -0.681089 -0.912820 C -1.621920 2.625128 -0.071750 H -3.123279 1.124611 0.230892 H -1.685640 0.887252 1.192347 H -2.015279 3.295500 0.691394 H -0.538674 2.732436 -0.085477 H -2.007837 2.955219 -1.037192 H -1.976897 -1.435508 1.473520 H -0.381811 -0.819187 2.176328 H -0.732212 -2.632255 2.096739 Rotational constants (GHz): 1.0962400 0.9537700 0.6403700 Vibrational harmonic frequencies (cm-1): i466.4221 58.1543 61.4094 81.1166 85.6677 119.6543 161.5782 189.4982 218.0089 223.3772 235.6323 296.1213 332.4865 376.1097 424.3961 459.8887 560.7386 582.6166 638.8832 683.7405 743.6351 793.4348 817.5684 854.1608 872.2468 916.8154 936.4166 957.0455 1016.1271 1049.8359 1054.2598 1120.1322 1139.5475 1152.0054 1259.8452 1301.2849 1325.6252 1348.3774 1371.2639 1381.5055 1394.6760 1411.6009 1422.4787 1425.8402 1438.8072 1493.8174 1502.2713 1511.4634 1512.3512 1625.9806 1758.8446 2969.0800 3065.2086 3074.7067 3078.7952 3108.7425 3113.3359 3117.0916 3121.3928 3136.5202 3149.9314 3279.4693 3288.5867 Zero-point correction (Hartree): 0.184990 3-ONO2-2-hexoxyl_ts2.RRmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25747630 Electronic state : 2-A Cartesian coordinates (Angs): C -0.074885 1.540752 -0.388587 C -0.006554 0.066393 -0.820539 O 0.923684 2.250364 -0.510949 C -0.357941 1.472756 1.707004 H -1.078735 1.989361 -0.415247 C 1.399085 -0.501541 -0.881525 O -0.756215 -0.818483 0.043863 H -0.461274 0.021926 -1.812360 N -2.127934 -0.730075 -0.046125 O -2.694468 -1.459816 0.704972 O -2.591256 0.044621 -0.837798 C 2.155485 -0.560915 0.441450 H 1.331190 -1.503025 -1.311553 H 1.954620 0.118230 -1.586305 C 3.515575 -1.223212 0.261971 H 2.289966 0.451813 0.822013 H 1.570103 -1.118451 1.175640 H 4.065488 -1.260851 1.200992 H 3.406361 -2.244741 -0.104499 H 4.120538 -0.672699 -0.459430 H 0.381210 0.741849 1.994471 H -1.394611 1.178998 1.799767 H -0.127866 2.509235 1.900042 Rotational constants (GHz): 1.4968800 0.7181700 0.6045900 Vibrational harmonic frequencies (cm-1): i478.4725 58.4625 64.2287 75.2087 110.7224 123.2017 152.8924 163.7309 218.0771 250.5623 260.5678 277.8564 311.4740 330.4853 415.4094 459.0107 585.0513 614.8567 646.8607 686.0127 769.6458 782.1330 820.7791 839.7942 879.9453 918.1046 945.8838 966.8787 1034.3609 1040.1567 1059.9863 1094.0054 1146.0359 1179.7266 1279.5656 1319.2265 1332.7589 1341.4660 1360.4226 1383.4301 1412.6115 1414.9010 1417.5252 1424.0532 1438.1386 1469.0769 1502.3397 1504.6533 1517.3828 1604.4828 1751.9967 3004.3238 3059.4343 3063.1198 3071.2351 3086.2709 3105.6475 3116.9308 3120.1150 3134.8992 3138.9385 3273.1611 3297.9877 Zero-point correction (Hartree): 0.185051 3-ONO2-2-hexoxyl_ts2.RRmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25974912 Electronic state : 2-A Cartesian coordinates (Angs): C 1.687010 0.401553 -0.522521 C 0.321878 -0.263356 -0.337823 O 2.586760 -0.195144 -1.106139 C 2.419534 0.414877 1.465590 H 1.669523 1.504143 -0.475578 C 0.370143 -1.656758 0.263960 O -0.503471 0.541911 0.530645 H -0.139219 -0.293468 -1.326723 N -1.118882 1.633560 -0.058495 O -1.790156 2.253521 0.703711 O -0.921441 1.828205 -1.224888 C -0.785034 -2.553845 -0.173356 H 1.321021 -2.094929 -0.042827 H 0.384840 -1.562396 1.352106 C -2.165174 -1.988957 0.143743 H -0.701161 -2.735987 -1.247216 H -0.666967 -3.523022 0.313204 H -2.943474 -2.709724 -0.101984 H -2.253896 -1.737478 1.201091 H -2.368545 -1.082316 -0.428023 H 2.665702 -0.628832 1.587749 H 1.551314 0.790116 1.989259 H 3.249357 1.089942 1.324205 Rotational constants (GHz): 1.0645000 0.9641400 0.6371700 Vibrational harmonic frequencies (cm-1): i471.6810 53.7236 58.7873 75.4980 80.7166 117.4459 156.1356 173.7281 202.7879 234.2881 274.6910 311.3361 342.0146 352.4086 430.9846 476.9226 552.1786 592.4939 646.7284 676.5785 735.7390 784.3246 817.3817 867.8817 888.6072 915.7038 933.2087 958.5237 1018.0832 1038.3392 1067.7861 1113.5589 1125.4258 1185.3085 1268.6055 1281.0889 1322.1930 1340.2442 1378.8307 1382.9128 1396.1256 1418.4267 1421.7563 1425.8627 1438.7785 1479.8740 1492.5547 1505.6267 1510.1440 1622.0780 1758.2992 2965.7195 3059.5090 3062.2879 3066.9268 3094.5580 3098.0174 3116.6152 3119.8642 3128.9004 3139.0587 3281.7704 3288.9936 Zero-point correction (Hartree): 0.184816 3-ONO2-2-hexoxyl_ts2.RRmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25991928 Electronic state : 2-A Cartesian coordinates (Angs): C 0.571783 1.501317 0.666239 C -0.218991 0.267514 0.231079 O 0.001991 2.418652 1.250884 C 1.048551 2.422467 -1.181847 H 1.654549 1.330410 0.793885 C -1.483142 0.567590 -0.548296 O 0.587669 -0.584302 -0.607899 H -0.456412 -0.272282 1.147645 N 1.510980 -1.381947 0.048339 O 1.565553 -1.309888 1.243628 O 2.149241 -2.058220 -0.693778 C -2.385281 -0.647575 -0.753468 H -2.005883 1.345318 0.011990 H -1.209963 0.990569 -1.515778 C -2.886372 -1.269580 0.545179 H -3.238454 -0.330689 -1.354449 H -1.854494 -1.396517 -1.343704 H -3.627628 -2.041108 0.343252 H -2.081086 -1.738997 1.110914 H -3.349912 -0.517337 1.185360 H 0.113722 2.914184 -1.402797 H 1.310987 1.553460 -1.769411 H 1.852793 3.056272 -0.841286 Rotational constants (GHz): 1.0354000 0.9267800 0.6308300 Vibrational harmonic frequencies (cm-1): i476.4420 14.7072 62.7303 66.9271 79.3357 104.3147 159.9511 179.7536 198.1209 222.1033 242.8643 288.3302 343.3089 383.5280 429.4978 470.5684 545.7393 586.4774 631.2006 681.9179 744.0787 763.3745 818.2132 874.0227 880.7036 917.9643 934.9766 957.1819 1018.8436 1036.6106 1072.0632 1100.1372 1139.0527 1180.7714 1268.6271 1277.9124 1327.1811 1338.6592 1375.8269 1385.9551 1398.8222 1416.3224 1421.4458 1425.8155 1442.5364 1482.9806 1495.2604 1505.4154 1513.9444 1619.8384 1759.0351 2966.5784 3059.6348 3070.0299 3074.3727 3101.2202 3109.2806 3114.6661 3126.1852 3129.5101 3137.8434 3279.5444 3288.0662 Zero-point correction (Hartree): 0.184627 3-ONO2-2-hexoxyl_ts2.RRmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.42349076 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.31727972 T1 diagnostic: 0.022659 E(MP2/Aug-CC-pVTZ) (Hartree): -590.26278052 E(MP3/Aug-CC-pVTZ) (Hartree): -590.29310927 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.27905888 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.30487122 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.08498360 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06588632 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26069685 Electronic state : 2-A Cartesian coordinates (Angs): C -0.594998 1.593269 -0.465929 C 0.053426 0.208891 -0.419604 O -0.039632 2.507090 -1.069092 C -0.402046 2.243697 1.542525 H -1.686323 1.597834 -0.304316 C 1.498582 0.198730 0.034575 O -0.662797 -0.658583 0.483553 H -0.024592 -0.200004 -1.428440 N -1.851765 -1.182590 0.002618 O -2.399053 -1.887762 0.789222 O -2.187799 -0.882830 -1.108219 C 2.224183 -1.096186 -0.309295 H 1.983017 1.051130 -0.446040 H 1.535312 0.368387 1.112819 C 3.661909 -1.090024 0.191864 H 1.683866 -1.939595 0.124882 H 2.209754 -1.236119 -1.392652 H 4.176436 -2.013951 -0.067108 H 4.221015 -0.260386 -0.242435 H 3.694125 -0.981408 1.276613 H 0.640341 2.522882 1.557292 H -0.688302 1.341969 2.066225 H -1.114375 3.053815 1.516295 Rotational constants (GHz): 1.1245800 0.7794100 0.5657000 Vibrational harmonic frequencies (cm-1): i473.5213 58.9487 69.1708 74.5889 79.9486 92.9642 135.2584 179.8644 202.8896 243.1778 249.5104 266.6099 313.0308 342.0011 429.8715 491.6863 541.3915 593.8838 638.3664 678.7759 740.1316 761.0739 818.7716 869.3924 896.8615 925.8333 944.6219 955.6920 1016.7549 1042.4811 1076.1611 1105.7663 1143.9449 1194.2243 1266.1669 1280.9623 1335.1912 1341.8327 1351.3238 1381.2115 1408.6321 1416.2781 1418.4977 1426.4452 1440.3270 1482.7420 1498.0190 1505.2570 1512.9223 1620.2496 1759.3479 2970.8718 3055.5297 3061.0172 3069.1996 3089.2520 3094.0495 3114.6651 3118.1827 3130.0724 3139.2327 3279.3326 3289.5617 Zero-point correction (Hartree): 0.184600 3-ONO2-2-hexoxyl_ts2.RRmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25854387 Electronic state : 2-A Cartesian coordinates (Angs): C 0.819067 1.235982 -0.834819 C 0.039603 0.052674 -0.261602 O 2.009546 1.128762 -1.114633 C 0.892386 2.573705 0.812115 H 0.178888 1.980551 -1.338655 C 0.587819 -0.620023 0.987507 O -1.276448 0.586904 0.000227 H -0.040328 -0.665395 -1.079607 N -2.323811 -0.314197 -0.088561 O -3.372760 0.166823 0.201557 O -2.074410 -1.432895 -0.436526 C 2.006536 -1.173660 0.851143 H 0.530977 0.089506 1.814170 H -0.091502 -1.441652 1.225087 C 2.169281 -2.118423 -0.333786 H 2.719151 -0.355357 0.760786 H 2.238327 -1.701404 1.777500 H 3.135841 -2.618550 -0.301271 H 1.393128 -2.886412 -0.334515 H 2.116262 -1.572815 -1.275953 H 1.649707 2.095191 1.414502 H -0.133086 2.514818 1.149705 H 1.193736 3.462617 0.279842 Rotational constants (GHz): 1.3949600 0.7711000 0.5880500 Vibrational harmonic frequencies (cm-1): i463.5423 42.6669 70.3566 76.3727 86.5719 119.6309 170.7530 202.2676 211.2615 236.4092 260.0990 316.4707 333.7155 369.6554 406.7693 459.1952 526.8312 593.9350 618.3438 730.3324 751.2808 756.2584 818.9408 868.9718 884.1725 914.4313 940.3525 962.0476 1011.1779 1032.8869 1079.2332 1105.2854 1141.4647 1172.6206 1250.2658 1295.8613 1338.7035 1354.6732 1365.2624 1386.7315 1390.6762 1416.6709 1421.2370 1425.4789 1439.3411 1493.6549 1495.1492 1506.2676 1518.1094 1624.8457 1761.1238 2963.8691 3056.8332 3067.3700 3075.6504 3096.2944 3110.5166 3114.4892 3119.5553 3135.3338 3140.4991 3280.7542 3286.6769 Zero-point correction (Hartree): 0.184993 3-ONO2-2-hexoxyl_ts2.RRmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25542464 Electronic state : 2-A Cartesian coordinates (Angs): C -0.681365 1.242350 0.832495 C 0.116365 -0.000037 0.433093 O -1.817470 1.142851 1.285074 C -1.044165 2.176154 -1.040129 H -0.043977 2.109990 1.075422 C -0.530979 -1.002558 -0.508385 O 1.324297 0.531858 -0.152927 H 0.378352 -0.488030 1.374554 N 2.459231 -0.250917 -0.020461 O 3.403213 0.206407 -0.582114 O 2.374934 -1.258830 0.620936 C -1.805304 -1.672481 0.035069 H -0.734570 -0.510133 -1.461148 H 0.226615 -1.761425 -0.705153 C -3.092973 -1.100802 -0.546830 H -1.756756 -2.737156 -0.193291 H -1.830385 -1.589803 1.122413 H -3.960737 -1.646970 -0.178657 H -3.215600 -0.056091 -0.268731 H -3.089430 -1.177666 -1.635706 H -1.822122 1.537227 -1.429977 H -0.060610 2.099866 -1.482247 H -1.354667 3.142561 -0.673889 Rotational constants (GHz): 1.6323500 0.6766300 0.5673200 Vibrational harmonic frequencies (cm-1): i460.7577 47.4666 66.3374 86.3253 87.6373 132.4657 151.3437 183.6714 215.7980 223.3133 238.4378 323.5372 336.4410 366.3982 395.6725 441.3744 524.9691 596.3964 620.4718 715.7682 746.5720 754.4835 818.8481 857.1806 899.6044 928.3008 942.9255 963.5497 1022.6449 1043.4240 1085.8787 1110.8165 1121.2775 1185.2415 1238.1618 1299.8428 1335.8981 1358.3542 1370.0174 1381.8580 1387.5917 1409.6261 1420.0206 1424.1893 1440.1707 1490.9543 1500.9518 1503.5179 1516.6683 1627.5553 1761.7106 2966.0828 3060.9719 3073.2619 3074.5804 3088.4431 3108.7987 3115.5368 3118.0768 3128.8941 3156.3971 3282.7313 3287.2705 Zero-point correction (Hartree): 0.184902 3-ONO2-2-hexoxyl_ts2.RRmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25764403 Electronic state : 2-A Cartesian coordinates (Angs): C -1.981806 -0.495981 -0.518427 C -0.551100 0.046976 -0.495506 O -2.891767 0.176844 -0.992836 C -2.511260 -0.496179 1.533928 H -2.037201 -1.597833 -0.484402 C -0.437392 1.483985 -0.031250 O 0.201801 -0.861724 0.334923 H -0.188485 -0.049474 -1.519783 N 1.425540 -1.294104 -0.152620 O 1.989528 -2.014655 0.608303 O 1.777114 -0.912110 -1.230947 C 0.921282 2.146085 -0.271954 H -1.220612 2.018602 -0.570981 H -0.690635 1.534016 1.030489 C 1.968790 1.839319 0.794336 H 1.295100 1.863418 -1.258202 H 0.768443 3.225694 -0.299020 H 2.888975 2.388023 0.598848 H 1.606982 2.133622 1.780385 H 2.229050 0.783505 0.845903 H -2.714664 0.553276 1.681949 H -1.608591 -0.901626 1.968795 H -3.371641 -1.144557 1.472052 Rotational constants (GHz): 1.3100700 0.8158700 0.6427900 Vibrational harmonic frequencies (cm-1): i468.6395 43.7735 67.9731 69.2135 85.1331 119.8659 143.3586 156.7924 183.7807 218.6924 236.9452 303.0403 350.5948 362.8700 404.7960 452.6314 554.4796 600.2596 618.8691 685.6158 743.7619 770.0009 815.1607 860.0622 894.7649 924.0970 937.6014 958.7674 1016.8648 1037.8489 1078.3549 1110.4857 1122.8048 1170.8538 1257.8348 1290.6711 1320.7116 1344.1475 1364.0810 1383.3968 1403.1314 1420.3721 1423.1634 1424.7699 1441.1491 1480.1154 1488.8043 1503.5856 1507.0898 1622.4623 1761.1543 2964.6137 3064.0290 3066.8094 3070.8842 3101.5729 3103.1301 3117.4079 3119.5755 3134.8957 3153.1101 3284.2855 3288.4953 Zero-point correction (Hartree): 0.184544 3-ONO2-2-hexoxyl_ts2.RRmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25673999 Electronic state : 2-A Cartesian coordinates (Angs): C -1.420665 -1.328996 -0.208286 C -0.191018 -0.561421 -0.700983 O -2.518330 -1.118362 -0.720224 C -1.770338 -0.733852 1.787638 H -1.176728 -2.310804 0.232174 C -0.462470 0.808532 -1.296148 O 0.736001 -0.556135 0.403729 H 0.235311 -1.200769 -1.478742 N 2.071668 -0.412191 0.067331 O 2.775618 -0.292398 1.019879 O 2.364862 -0.429400 -1.093549 C -1.098643 1.863782 -0.394337 H 0.477731 1.186904 -1.701691 H -1.120803 0.624973 -2.146495 C -0.221713 2.324681 0.766645 H -1.320107 2.725819 -1.025760 H -2.064852 1.504002 -0.039825 H -0.675792 3.170978 1.281001 H -0.054835 1.537121 1.499482 H 0.757662 2.644591 0.404874 H -2.576015 -1.424864 1.983962 H -2.047062 0.301913 1.672226 H -0.812311 -0.940525 2.241625 Rotational constants (GHz): 1.3837900 0.8008500 0.7197800 Vibrational harmonic frequencies (cm-1): i480.5463 44.9460 66.8837 75.4145 109.3727 139.1479 169.1253 181.1291 218.9983 238.7543 263.0195 315.4492 339.7125 357.0724 386.9478 466.0587 586.2718 623.9880 629.8117 706.2107 749.3229 794.2585 814.7584 833.6277 875.9170 919.2267 939.0783 959.9858 1026.7198 1034.1383 1064.8115 1109.1018 1134.4715 1159.4901 1266.6761 1307.4843 1342.5236 1346.1690 1369.8294 1390.9117 1407.5141 1415.1283 1421.5327 1430.3897 1436.2066 1473.4558 1504.9104 1507.0100 1516.9004 1613.9104 1759.8094 2961.1635 3060.5346 3067.8996 3072.5595 3078.2655 3106.1363 3118.6540 3124.7192 3128.1025 3147.3004 3285.4271 3300.5253 Zero-point correction (Hartree): 0.185203 3-ONO2-2-hexoxyl_ts2.RRmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25794939 Electronic state : 2-A Cartesian coordinates (Angs): C -1.449917 -1.460641 -0.329696 C -0.242033 -0.581982 -0.662742 O -2.504554 -1.302022 -0.934626 C -2.016232 -0.796979 1.610121 H -1.187739 -2.429234 0.127569 C -0.547646 0.907633 -0.815432 O 0.720984 -0.880553 0.365993 H 0.139845 -0.990266 -1.600518 N 2.030632 -0.577369 0.046021 O 2.790512 -0.791372 0.936809 O 2.249510 -0.145977 -1.050468 C -0.104869 1.786901 0.352416 H -0.074458 1.277567 -1.724512 H -1.626661 0.992218 -0.964687 C -0.585441 3.220406 0.165789 H -0.478328 1.391582 1.297009 H 0.984398 1.781036 0.426523 H -0.246148 3.860342 0.978702 H -0.208968 3.636376 -0.769330 H -1.674756 3.263951 0.132931 H -2.425578 0.171234 1.363581 H -1.062022 -0.828809 2.116861 H -2.728792 -1.577046 1.829327 Rotational constants (GHz): 1.1602500 0.8543000 0.6335400 Vibrational harmonic frequencies (cm-1): i458.8130 64.7709 69.1215 78.9821 96.3872 109.4099 165.1987 199.6364 234.4399 237.1280 256.6067 265.3800 339.9720 348.5739 384.4694 494.4810 578.7667 598.9446 654.1472 706.7717 745.0030 758.0968 820.7921 857.3152 886.2079 924.3414 939.6865 960.2377 1017.5296 1033.1622 1066.4845 1124.5768 1143.2205 1156.3030 1260.1289 1312.3254 1332.0194 1344.5682 1352.5560 1374.9213 1400.0318 1416.0000 1421.9084 1426.8137 1438.6453 1496.1102 1499.5803 1504.8908 1514.7833 1628.5866 1759.5201 2975.3464 3060.7466 3067.5606 3078.1042 3085.7839 3104.1281 3115.6880 3120.0978 3134.9288 3139.7706 3283.4191 3287.3732 Zero-point correction (Hartree): 0.185107 3-ONO2-2-hexoxyl_ts2.RRmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25252414 Electronic state : 2-A Cartesian coordinates (Angs): C -2.159060 -0.359838 -0.527357 C -0.701523 0.078367 -0.629984 O -3.069984 0.447087 -0.703726 C -2.360898 -0.742523 1.546336 H -2.310968 -1.438676 -0.699754 C -0.398207 1.376125 0.105488 O 0.079390 -1.034316 -0.215070 H -0.524609 0.231861 -1.702667 N 1.444828 -0.759001 -0.459037 O 2.041962 -1.984271 -0.439453 O 1.874626 -0.116576 0.713407 C 0.967648 1.959955 -0.258859 H -1.189922 2.073681 -0.168794 H -0.463622 1.206132 1.181923 C 2.123625 1.266077 0.456713 H 1.107631 1.892207 -1.338070 H 1.002117 3.019589 -0.003026 H 3.054539 1.372157 -0.102688 H 2.266375 1.678994 1.454188 H 1.856005 -2.362461 0.436902 H -2.512723 0.260003 1.915898 H -1.402837 -1.207858 1.728744 H -3.233250 -1.376986 1.515319 Rotational constants (GHz): 1.6707300 0.8061000 0.6581500 Vibrational harmonic frequencies (cm-1): i473.0247 74.8237 81.5391 129.3419 152.3976 173.4180 211.0612 227.8157 272.1413 325.2230 330.5909 363.2406 395.8046 435.3166 503.7447 556.6667 584.8870 588.9040 639.9649 666.4064 692.3673 804.5893 876.9055 904.5750 918.3746 920.8377 940.0915 977.8990 1016.1564 1061.1306 1075.4218 1107.2995 1134.0634 1143.4204 1176.8376 1245.0968 1253.6710 1308.4521 1319.8217 1349.3167 1377.7541 1390.9326 1406.4335 1411.2284 1424.5534 1439.7006 1478.2602 1486.6807 1496.3754 1512.2392 1617.9638 2973.6790 3018.4846 3071.7615 3075.6291 3080.6233 3112.1900 3117.0324 3128.5613 3135.6960 3285.8049 3287.2402 3700.8819 Zero-point correction (Hartree): 0.186740 3-ONO2-2-hexoxyl_ts2.RRmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25917826 Electronic state : 2-A Cartesian coordinates (Angs): C 0.342602 1.705043 -0.730325 C -0.032947 0.251106 -0.440771 O 1.526570 2.023487 -0.803157 C -0.233959 2.703105 1.048651 H -0.438598 2.281656 -1.253380 C 0.940209 -0.475828 0.472087 O -1.375516 0.297662 0.080202 H -0.073616 -0.241384 -1.416021 N -2.096174 -0.877982 -0.054078 O -3.182277 -0.813388 0.428129 O -1.570668 -1.795034 -0.618214 C 2.066756 -1.142561 -0.311170 H 1.362845 0.231237 1.188269 H 0.393852 -1.233098 1.036816 C 3.067545 -1.825845 0.609706 H 1.630474 -1.873916 -0.996008 H 2.570324 -0.389409 -0.918384 H 3.858784 -2.313280 0.042305 H 3.533047 -1.102459 1.280011 H 2.578210 -2.583681 1.223192 H 0.294391 2.114322 1.783347 H -1.307550 2.595135 1.011636 H 0.184938 3.668819 0.812013 Rotational constants (GHz): 1.1694300 0.8110000 0.5468300 Vibrational harmonic frequencies (cm-1): i464.9420 53.4409 67.0703 70.4016 88.0108 109.3975 120.6554 153.1463 218.2521 236.8877 243.4583 268.3024 350.9171 361.9736 386.4204 449.7725 556.4798 601.3583 641.0950 702.3846 750.3663 757.6073 821.2745 870.0361 900.1793 926.9336 941.1114 958.8473 1028.6425 1048.3061 1080.9498 1106.5176 1148.9470 1173.5308 1256.1985 1303.7963 1329.0245 1349.3205 1363.8423 1374.9225 1397.8515 1414.8581 1421.2596 1426.8010 1433.9261 1479.9103 1497.8615 1504.4938 1510.5816 1619.7199 1760.4146 2973.7475 3055.8907 3059.7550 3068.7577 3074.5308 3098.2920 3115.8995 3121.8539 3130.6332 3138.5395 3287.4013 3292.2189 Zero-point correction (Hartree): 0.184657 3-ONO2-2-hexoxyl_ts2.RRpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24769123 Electronic state : 2-A Cartesian coordinates (Angs): C 0.989127 -0.895438 -0.480175 C 0.406347 -0.327125 0.829807 O 0.720255 -2.047298 -0.808271 C 3.003955 -1.149236 0.099527 H 1.351409 -0.162866 -1.214852 C 0.665849 1.137639 1.169942 O -0.985125 -0.688066 0.990840 H 0.833246 -0.930521 1.631747 N -1.823547 -0.473655 -0.081583 O -2.941282 -0.823370 0.123229 O -1.359340 0.027296 -1.068717 C 0.021023 2.253129 0.345230 H 0.356125 1.258456 2.209407 H 1.750714 1.275573 1.162575 C 0.596047 2.455187 -1.052097 H -1.057720 2.104892 0.289097 H 0.164771 3.172811 0.915319 H 0.230478 3.386377 -1.483170 H 1.686291 2.513443 -1.018153 H 0.313461 1.651597 -1.727581 H 2.881579 -1.885103 0.880565 H 3.294919 -0.151653 0.397292 H 3.389407 -1.510853 -0.841213 Rotational constants (GHz): 1.2180200 0.9798400 0.7036700 Vibrational harmonic frequencies (cm-1): i516.7492 25.0488 56.6374 85.8721 141.5956 149.8118 158.9654 171.6191 213.5870 229.3004 248.1916 279.0364 323.3630 383.9467 395.4551 510.4053 562.4526 594.4579 627.4821 673.9524 775.8801 789.6935 805.7661 818.6268 883.6151 896.9311 936.8662 966.4857 1022.5885 1045.2645 1057.4295 1113.4690 1140.2453 1175.5873 1273.7634 1289.2189 1346.1150 1363.7199 1383.6331 1391.9266 1400.2976 1418.9305 1419.8636 1421.9384 1439.9875 1473.9034 1495.9569 1501.3278 1520.7541 1602.8966 1757.8383 3013.5014 3058.3678 3059.3783 3069.6956 3094.9582 3100.9992 3110.1123 3114.1599 3127.5532 3164.7415 3276.1689 3284.0441 Zero-point correction (Hartree): 0.185068 3-ONO2-2-hexoxyl_ts2.RRpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24962687 Electronic state : 2-A Cartesian coordinates (Angs): C 0.827380 1.214595 -0.466979 C 0.172251 0.505900 0.734489 O 2.049470 1.237916 -0.573883 C 0.497589 3.231378 0.077177 H 0.174200 1.384929 -1.337303 C -1.346244 0.399665 0.711763 O 0.816405 -0.754966 1.026158 H 0.465621 1.063842 1.624002 N 1.052076 -1.609113 -0.032686 O 1.611482 -2.606865 0.292762 O 0.679713 -1.273821 -1.122337 C -2.001103 -0.467933 -0.359618 H -1.663601 0.045088 1.694901 H -1.730516 1.419932 0.623283 C -3.519361 -0.380673 -0.266228 H -1.669092 -0.165408 -1.352834 H -1.689080 -1.505240 -0.236078 H -3.997408 -1.012797 -1.012604 H -3.868099 -0.700178 0.716816 H -3.862999 0.642825 -0.423483 H 1.118947 3.284343 0.958860 H -0.572877 3.272952 0.220897 H 0.890746 3.697805 -0.812875 Rotational constants (GHz): 1.0692600 0.9951900 0.6074800 Vibrational harmonic frequencies (cm-1): i516.0215 41.5519 49.6808 79.1761 122.9878 132.5432 155.0361 159.7080 197.0232 220.1410 250.7997 272.1980 316.3571 333.2110 387.4275 511.2791 591.1457 616.5570 630.6825 678.0907 740.5033 778.9951 813.8590 845.1440 888.3583 899.5829 933.3752 970.4712 1025.8327 1045.7805 1059.0568 1103.6801 1152.3417 1177.8122 1281.0599 1308.1407 1327.5156 1355.2345 1369.2833 1385.9901 1413.3237 1415.7470 1420.1342 1421.3253 1440.0203 1475.1412 1493.1986 1504.6415 1510.9730 1606.4237 1759.3446 2984.4869 3055.4246 3058.7440 3081.7480 3088.9114 3103.5724 3111.5807 3116.2254 3134.6668 3140.5928 3278.2358 3286.2267 Zero-point correction (Hartree): 0.184778 3-ONO2-2-hexoxyl_ts2.RRpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25297326 Electronic state : 2-A Cartesian coordinates (Angs): C -1.732434 -0.263423 0.334376 C -0.531778 0.418487 -0.355007 O -2.196091 -1.308005 -0.107739 C -3.265047 1.090178 -0.203771 H -1.891366 0.031314 1.385266 C 0.134353 1.479550 0.506304 O 0.368037 -0.576119 -0.882879 H -0.870039 0.865894 -1.290258 N 0.915222 -1.442322 0.039777 O 1.694477 -2.203380 -0.437621 O 0.568215 -1.334127 1.184018 C 1.371087 2.134219 -0.111746 H -0.629994 2.242239 0.674736 H 0.379464 1.066219 1.484883 C 2.643713 1.294841 -0.019106 H 1.167631 2.388866 -1.155010 H 1.538665 3.078921 0.407118 H 3.513045 1.887092 -0.301423 H 2.799691 0.943300 1.002187 H 2.614956 0.428178 -0.676752 H -3.317994 0.881587 -1.261910 H -2.844900 2.040495 0.095380 H -4.062171 0.692090 0.404814 Rotational constants (GHz): 1.3560000 0.9292100 0.6279600 Vibrational harmonic frequencies (cm-1): i505.2367 45.1806 52.8201 73.2272 98.8068 129.2637 140.0818 171.8209 198.1822 221.8268 280.3587 308.4155 328.8947 347.1238 453.8781 464.3260 569.7321 596.8115 630.0868 638.3375 757.6194 784.7099 818.9700 872.0915 887.6168 911.6193 936.7610 963.6040 1014.4882 1043.7785 1068.7984 1109.8128 1129.8567 1178.2473 1245.8564 1297.4211 1314.9772 1366.6772 1379.4271 1381.1721 1402.1581 1412.4501 1419.5232 1423.0955 1440.6184 1485.8970 1493.1979 1505.0050 1526.3784 1615.1729 1758.1489 2967.0998 3055.7312 3066.4951 3067.5389 3095.6049 3097.7036 3113.6710 3120.1891 3132.6923 3152.4044 3275.8857 3286.1206 Zero-point correction (Hartree): 0.184817 3-ONO2-2-hexoxyl_ts2.RRpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25443430 Electronic state : 2-A Cartesian coordinates (Angs): C 1.706130 0.169593 0.218324 C 0.341227 -0.405812 -0.210493 O 2.277800 0.999613 -0.478546 C 2.918589 -1.530316 -0.122474 H 1.936917 0.070103 1.291889 C -0.367761 -1.186310 0.888055 O -0.474343 0.629512 -0.798587 H 0.490540 -1.034743 -1.087449 N -0.757957 1.704553 0.016095 O -1.457289 2.515323 -0.500594 O -0.289732 1.704605 1.122489 C -1.834185 -1.481381 0.581196 H 0.171533 -2.130425 1.001943 H -0.281401 -0.652757 1.833693 C -2.038292 -2.238782 -0.725508 H -2.243111 -2.058701 1.410985 H -2.395943 -0.545714 0.554276 H -3.081427 -2.523532 -0.851913 H -1.759238 -1.629848 -1.585357 H -1.438871 -3.151171 -0.745195 H 2.861056 -1.575646 -1.199809 H 2.397847 -2.294648 0.437354 H 3.842051 -1.159170 0.294233 Rotational constants (GHz): 1.1116300 1.0226100 0.6314600 Vibrational harmonic frequencies (cm-1): i498.9171 36.6898 51.6136 74.3533 111.8169 125.0826 153.9003 168.6578 199.9503 221.2705 280.0941 297.4448 316.3449 375.3958 456.5776 477.6940 582.8742 596.9056 618.7416 650.6888 748.1234 788.2333 819.0657 884.8981 889.9994 897.6753 935.3442 966.6196 1013.8516 1044.3759 1057.8198 1098.3761 1156.4014 1169.3398 1246.4729 1281.8628 1326.1183 1366.5547 1377.7666 1382.4162 1397.9292 1413.0952 1420.0919 1422.0495 1439.5469 1489.0420 1495.7444 1505.9299 1516.2794 1614.4981 1757.0084 2971.0496 3057.7211 3062.7403 3070.4760 3102.0425 3110.7592 3114.2279 3127.0185 3128.4707 3141.1840 3275.9256 3287.7811 Zero-point correction (Hartree): 0.184914 3-ONO2-2-hexoxyl_ts2.RRpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25423774 Electronic state : 2-A Cartesian coordinates (Angs): C 1.473245 -0.851114 0.375794 C 0.208815 -0.479058 -0.424885 O 2.573990 -0.435369 0.033475 C 1.644476 -2.886665 -0.172080 H 1.285460 -1.184232 1.410163 C -1.089714 -0.779549 0.304590 O 0.298717 0.878314 -0.904450 H 0.228783 -1.006891 -1.378900 N 0.455251 1.849877 0.062260 O 0.505458 2.950907 -0.383080 O 0.515792 1.494407 1.208062 C -2.329621 -0.303904 -0.443631 H -1.138718 -1.864506 0.433606 H -1.065472 -0.347601 1.305368 C -3.611115 -0.711159 0.270742 H -2.295279 0.781519 -0.549286 H -2.320579 -0.710584 -1.457991 H -4.491650 -0.357508 -0.263018 H -3.683284 -1.796246 0.355969 H -3.640742 -0.295954 1.278709 H 1.919112 -2.766413 -1.209425 H 0.653050 -3.262308 0.040066 H 2.434387 -3.175803 0.503681 Rotational constants (GHz): 1.0963300 0.9281800 0.5698000 Vibrational harmonic frequencies (cm-1): i503.4325 38.2446 46.7733 68.5531 90.3304 122.0063 137.0403 150.4268 201.4457 225.7986 254.0513 303.5374 325.8330 332.9820 400.0554 486.1592 583.9382 595.2583 637.4582 651.0755 743.9992 776.3481 818.8738 880.5585 893.7506 915.0193 934.7851 967.2856 1016.7773 1051.5806 1068.5719 1104.4531 1158.6241 1175.3161 1251.4527 1284.3854 1332.3161 1349.7950 1371.6584 1379.9029 1410.3360 1414.2773 1417.6426 1420.9253 1439.8982 1489.5681 1496.9335 1504.9862 1513.4781 1614.6059 1758.0350 2968.1544 3055.8692 3060.5092 3063.8192 3093.3164 3100.2298 3114.3326 3119.4853 3130.3198 3140.5858 3276.2607 3287.4789 Zero-point correction (Hartree): 0.184571 3-ONO2-2-hexoxyl_ts2.RRppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25580030 Electronic state : 2-A Cartesian coordinates (Angs): C -1.062464 -1.274747 -0.625297 C 0.182111 -0.570799 -0.039465 O -1.935759 -0.628624 -1.194123 C -2.049510 -1.949590 1.102042 H -0.906326 -2.340668 -0.865568 C 1.464750 -1.178862 -0.589574 O 0.173808 0.792956 -0.474481 H 0.184072 -0.599403 1.049964 N -0.769063 1.599842 0.136601 O -0.885487 2.659387 -0.386491 O -1.314454 1.176502 1.118373 C 2.716882 -0.871881 0.229751 H 1.321229 -2.261154 -0.624481 H 1.584255 -0.843655 -1.622635 C 3.042905 0.610950 0.365706 H 2.603505 -1.314187 1.222859 H 3.556983 -1.386066 -0.239682 H 4.006510 0.746207 0.854756 H 3.083854 1.094162 -0.610673 H 2.293426 1.134508 0.957970 H -2.249133 -0.991142 1.555837 H -1.285610 -2.567521 1.555116 H -2.882227 -2.462174 0.645120 Rotational constants (GHz): 1.2448900 0.9058500 0.6420900 Vibrational harmonic frequencies (cm-1): i498.7805 35.0428 66.9054 69.3799 98.6470 122.5159 164.2470 173.8734 194.5843 248.8078 273.5286 296.4595 336.1468 340.8121 454.1180 472.0942 562.4762 606.9402 633.1918 724.9661 738.3620 787.8146 814.3530 860.8792 871.6044 897.8104 957.5110 972.0394 1023.9325 1029.0498 1060.8985 1113.8903 1139.9674 1170.0271 1258.0348 1291.7997 1318.9288 1357.1598 1368.0610 1384.8755 1395.4128 1419.1120 1424.5317 1429.3011 1441.0957 1475.6540 1491.2180 1503.3284 1510.4532 1613.2205 1764.7694 2952.9609 3052.8980 3059.2182 3067.8222 3092.3194 3099.4898 3110.9131 3112.6804 3138.5087 3140.6084 3270.4074 3296.6229 Zero-point correction (Hartree): 0.184883 3-ONO2-2-hexoxyl_ts2.RRppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25782841 Electronic state : 2-A Cartesian coordinates (Angs): C -0.851130 -1.376702 -0.630645 C 0.275642 -0.452085 -0.131120 O -1.872687 -0.909377 -1.123587 C -1.557840 -2.236807 1.151907 H -0.509396 -2.390986 -0.902217 C 1.586036 -0.807004 -0.816619 O -0.012773 0.892712 -0.521754 H 0.382325 -0.495021 0.950701 N -1.044107 1.497996 0.174909 O -1.397482 2.522095 -0.310409 O -1.425021 0.964945 1.180137 C 2.747523 0.116423 -0.455826 H 1.823492 -1.833644 -0.523582 H 1.426006 -0.810567 -1.896846 C 3.012613 0.202129 1.042525 H 3.638894 -0.250833 -0.965766 H 2.548758 1.112090 -0.852366 H 3.922818 0.764572 1.243384 H 2.199164 0.704983 1.566462 H 3.131318 -0.791624 1.479052 H -1.905479 -1.338152 1.637479 H -0.656030 -2.695023 1.535922 H -2.306479 -2.900483 0.746965 Rotational constants (GHz): 1.2345100 0.8703900 0.6601200 Vibrational harmonic frequencies (cm-1): i496.5281 45.0366 60.8029 78.5224 95.7602 129.8485 163.2439 178.7171 189.1229 207.1457 270.6899 295.4713 331.6901 360.9828 463.8050 484.5382 564.4519 608.4668 633.1315 699.1346 748.5475 784.7510 816.3663 872.0776 876.7682 896.8638 957.8414 974.1952 1025.4977 1030.7397 1053.9239 1103.6453 1149.6499 1179.2152 1254.6866 1285.5254 1326.0021 1360.4730 1372.0969 1382.3939 1394.2854 1417.7343 1421.4225 1429.3888 1440.0066 1479.1722 1496.3198 1505.2203 1514.1345 1615.3167 1766.9558 2948.9675 3052.5402 3056.5760 3076.4004 3097.1582 3108.1048 3111.7861 3128.7188 3131.3584 3139.7207 3270.2792 3295.1154 Zero-point correction (Hartree): 0.185007 3-ONO2-2-hexoxyl_ts2.RRppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25803180 Electronic state : 2-A Cartesian coordinates (Angs): C -0.703489 1.373095 0.662208 C 0.189613 0.370460 -0.095924 O -1.642156 0.982522 1.348132 C -1.671667 2.394999 -0.900260 H -0.206512 2.333512 0.885062 C 1.644149 0.551808 0.304330 O -0.156750 -0.958111 0.304486 H 0.078540 0.458616 -1.175956 N -1.371771 -1.417878 -0.171921 O -1.721671 -2.429470 0.341636 O -1.899207 -0.791958 -1.049112 C 2.601391 -0.376864 -0.432190 H 1.908006 1.593023 0.098437 H 1.732101 0.410500 1.384842 C 4.049033 -0.130982 -0.028878 H 2.327455 -1.411539 -0.225343 H 2.483997 -0.229813 -1.508806 H 4.726138 -0.799357 -0.558185 H 4.348320 0.894465 -0.249956 H 4.185864 -0.294186 1.040634 H -2.207086 1.562097 -1.328720 H -0.827019 2.784020 -1.453274 H -2.243324 3.104846 -0.322139 Rotational constants (GHz): 1.3550700 0.7290500 0.5585400 Vibrational harmonic frequencies (cm-1): i495.8654 56.5970 71.1814 76.5837 95.8855 104.7280 151.5753 167.4366 191.8193 224.6543 247.9473 298.6237 311.4751 328.9139 409.4459 514.1073 563.2237 601.2487 633.5051 719.6914 753.0822 763.4896 814.7868 867.8532 872.7115 914.7091 957.7481 973.9567 1027.9824 1036.2178 1066.7397 1110.7232 1150.2289 1183.3008 1256.0428 1289.3358 1335.4158 1344.1926 1358.6776 1373.7011 1408.2657 1416.8100 1420.6544 1429.2065 1439.8135 1478.7896 1497.5598 1504.8997 1512.7262 1615.8678 1766.7744 2949.8711 3049.0008 3058.4812 3061.7048 3087.2706 3106.6537 3112.2876 3114.1131 3130.7272 3139.7973 3270.8101 3296.2367 Zero-point correction (Hartree): 0.184732 3-ONO2-2-hexoxyl_ts2.RRpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25594522 Electronic state : 2-A Cartesian coordinates (Angs): C -0.045265 1.294339 0.504439 C 0.164974 0.392188 -0.723563 O -0.420606 0.821897 1.574360 C -1.644178 2.537906 -0.034741 H 0.554963 2.220296 0.477731 C 1.622188 0.437286 -1.180381 O -0.098365 -0.972370 -0.378491 H -0.488222 0.678344 -1.546010 N -1.425464 -1.282792 -0.152182 O -1.578317 -2.358040 0.328260 O -2.252045 -0.481514 -0.490995 C 2.682405 0.286977 -0.087268 H 1.751965 -0.336400 -1.939379 H 1.758578 1.397269 -1.683808 C 2.626439 -1.022955 0.691715 H 3.655587 0.381524 -0.571822 H 2.613672 1.124535 0.610545 H 3.499368 -1.114830 1.336494 H 1.736579 -1.077972 1.315995 H 2.609818 -1.879162 0.016527 H -2.423556 1.798115 -0.122709 H -1.269246 2.976954 -0.949811 H -1.665966 3.176636 0.835243 Rotational constants (GHz): 1.3071800 0.9339100 0.6845800 Vibrational harmonic frequencies (cm-1): i503.9328 49.3772 68.7764 76.2391 90.1308 122.6823 149.4337 179.0393 191.6975 245.6098 280.5249 307.6799 340.0453 342.6769 415.8582 557.7696 565.2921 617.5270 633.8838 717.5401 737.2433 807.4533 810.9277 850.3572 854.4405 895.1216 961.3348 979.9386 1017.7527 1038.4982 1058.6282 1107.7737 1135.7039 1165.7916 1261.9790 1295.7144 1322.3927 1360.3915 1365.5032 1383.0141 1399.5203 1419.2882 1426.5395 1430.6907 1439.4583 1474.2411 1494.4180 1504.6237 1514.3892 1612.4423 1764.9535 2950.5160 3060.0911 3063.1494 3067.5981 3093.1048 3108.3057 3112.9712 3115.0040 3135.1545 3150.8884 3269.3686 3300.3100 Zero-point correction (Hartree): 0.185144 3-ONO2-2-hexoxyl_ts2.RRpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25201379 Electronic state : 2-A Cartesian coordinates (Angs): C 0.011768 1.342088 -0.596007 C 0.006327 0.196726 0.424079 O 0.977766 2.094441 -0.665362 C -1.440207 2.654700 0.299653 H -0.657075 1.213849 -1.462426 C -1.327535 -0.462241 0.734876 O 0.812212 -0.839780 -0.187899 H 0.501778 0.537218 1.329778 N 2.181781 -0.800174 0.079585 O 2.799297 -1.530539 -0.627859 O 2.564043 -0.100488 0.967430 C -2.148282 -0.888941 -0.479634 H -1.113282 -1.339915 1.348599 H -1.910851 0.214469 1.361991 C -3.371111 -1.696820 -0.064669 H -2.472057 -0.011683 -1.043808 H -1.521614 -1.478650 -1.150805 H -3.966823 -1.988108 -0.928081 H -3.073946 -2.604745 0.460947 H -4.010300 -1.119663 0.605357 H -1.066040 2.660349 1.312996 H -2.366067 2.130959 0.109017 H -1.228514 3.524998 -0.300941 Rotational constants (GHz): 1.3223400 0.7419600 0.5347600 Vibrational harmonic frequencies (cm-1): i436.4678 43.6973 56.5997 61.9948 75.8624 102.2137 151.9749 169.9916 222.5401 248.6639 251.4091 283.0891 315.3480 349.2741 406.0261 447.2613 557.5639 579.9405 612.7377 641.9418 737.6953 759.5691 810.8407 864.4279 880.1097 891.3795 934.8186 996.9600 1011.4730 1016.0506 1060.9721 1111.3938 1144.4527 1173.4096 1275.1408 1304.8573 1328.6118 1350.2830 1356.0387 1406.0308 1409.6674 1416.8879 1417.5236 1420.9148 1439.2791 1486.1757 1497.1952 1505.2157 1512.9736 1622.7194 1772.4637 2983.3889 3058.4102 3060.7793 3071.5283 3091.9700 3110.9322 3115.7312 3128.8961 3141.1738 3145.2833 3278.8787 3291.2096 Zero-point correction (Hartree): 0.184467 3-ONO2-2-hexoxyl_ts2.RRpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25607453 Electronic state : 2-A Cartesian coordinates (Angs): C 0.140937 1.235092 0.450931 C 0.189755 0.233575 -0.723125 O -0.426423 0.946349 1.500227 C -1.100949 2.746539 -0.312180 H 0.945370 1.990540 0.434152 C 1.602123 0.009998 -1.258562 O -0.276766 -1.039875 -0.271705 H -0.448997 0.574469 -1.535428 N -1.639834 -1.115997 -0.033835 O -1.956044 -2.103612 0.544133 O -2.330929 -0.233332 -0.459816 C 2.529706 -0.833362 -0.383764 H 1.517279 -0.455162 -2.240938 H 2.035946 1.001928 -1.418100 C 2.778383 -0.277429 1.013547 H 2.122069 -1.841322 -0.306607 H 3.478990 -0.922878 -0.914131 H 3.539876 -0.864327 1.525004 H 3.129482 0.755762 0.972481 H 1.877601 -0.306028 1.624980 H -0.561996 3.033528 -1.205462 H -1.074523 3.438744 0.515534 H -2.000688 2.164018 -0.438425 Rotational constants (GHz): 1.3238000 0.8902000 0.6864600 Vibrational harmonic frequencies (cm-1): i504.1568 42.5633 75.7021 80.0944 112.6262 141.2004 156.7490 176.6090 208.8995 235.5180 281.6305 310.5648 327.0176 371.4704 399.3571 550.1370 581.0278 607.0641 635.9330 690.8943 750.8287 792.5714 808.5277 840.7129 873.9056 886.3476 954.0059 971.7426 1018.9460 1034.0321 1054.3620 1113.7325 1136.1788 1181.1598 1268.1402 1286.6461 1336.0569 1360.6582 1372.7088 1386.6999 1391.3384 1421.2883 1422.2164 1430.1317 1441.1883 1483.3221 1495.4110 1504.7873 1520.0258 1611.9784 1768.6892 2954.3749 3052.2628 3059.0277 3073.1680 3104.1223 3109.0373 3112.7122 3119.4618 3130.5589 3148.3179 3268.5840 3292.1903 Zero-point correction (Hartree): 0.185277 3-ONO2-2-hexoxyl_ts2.RRptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25140051 Electronic state : 2-A Cartesian coordinates (Angs): C -1.235844 -1.495262 0.152700 C -0.244577 -0.325478 0.023674 O -1.321442 -2.333088 -0.732692 C -3.154750 -0.535529 -0.104466 H -1.545462 -1.720145 1.188710 C -0.464433 0.838259 0.986117 O 0.982522 -1.028133 0.345197 H -0.206409 -0.018277 -1.020023 N 2.146085 -0.395585 -0.047232 O 3.129559 -0.958122 0.314785 O 2.042660 0.612266 -0.689524 C -1.098283 2.083158 0.360521 H -1.067236 0.483340 1.826703 H 0.501669 1.122505 1.406194 C -0.171574 2.824940 -0.596027 H -2.020294 1.820887 -0.159224 H -1.388869 2.753320 1.171050 H -0.649502 3.731553 -0.964590 H 0.755929 3.106323 -0.097317 H 0.097932 2.214464 -1.456536 H -2.999657 -0.086950 -1.074304 H -3.213378 0.121230 0.751281 H -3.736945 -1.443067 -0.078559 Rotational constants (GHz): 1.2275000 0.8686400 0.5676600 Vibrational harmonic frequencies (cm-1): i429.8389 45.6145 72.1554 80.7760 89.0355 125.5912 174.7721 201.3811 232.0102 239.5940 251.0788 292.7781 355.0898 385.9094 409.7597 449.5563 532.2793 562.2809 587.5313 663.9333 750.0157 762.8745 818.2984 843.9936 888.4902 914.2317 946.3578 988.8478 1006.4856 1014.9686 1077.7185 1118.0644 1145.9349 1157.0710 1242.8737 1291.1720 1335.9296 1339.6600 1378.8119 1380.8727 1395.8175 1412.2930 1423.1839 1427.4027 1439.6019 1491.5044 1493.2715 1505.3270 1507.7926 1633.0474 1758.2412 2958.8859 3053.8657 3069.5874 3074.2114 3097.5860 3111.8992 3118.4708 3129.4549 3139.8413 3145.9432 3283.9661 3291.8935 Zero-point correction (Hartree): 0.184798 3-ONO2-2-hexoxyl_ts2.RRptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25298208 Electronic state : 2-A Cartesian coordinates (Angs): C -0.465971 1.858810 -0.380310 C 0.019797 0.460942 0.036279 O -0.079417 2.853820 0.215099 C -2.494887 1.773086 0.334046 H -0.861740 1.924063 -1.409153 C -0.735393 -0.704540 -0.597085 O 1.393255 0.511470 -0.417736 H 0.024546 0.408913 1.124538 N 2.206187 -0.476326 0.102816 O 3.315117 -0.446490 -0.325680 O 1.723625 -1.230138 0.903148 C -1.546442 -1.521469 0.403772 H -1.384482 -0.326935 -1.393418 H -0.017105 -1.364078 -1.086116 C -2.334399 -2.631951 -0.276641 H -0.859192 -1.941966 1.139477 H -2.229248 -0.870107 0.953138 H -2.895655 -3.221177 0.446628 H -3.042941 -2.222967 -0.998807 H -1.666664 -3.306658 -0.813437 H -2.300616 1.546634 1.372011 H -2.933766 0.995868 -0.275195 H -2.753319 2.794129 0.101595 Rotational constants (GHz): 1.1181500 0.8559200 0.5263600 Vibrational harmonic frequencies (cm-1): i442.2725 50.5526 57.8584 80.3281 94.3038 129.3329 150.4923 198.8532 212.3690 232.7639 251.0193 267.2054 335.7921 365.8439 397.3009 451.7055 552.8247 583.8050 599.2561 655.6578 738.5897 751.2709 819.7381 862.4134 887.6279 924.2868 946.6749 994.5065 1018.3896 1036.1151 1078.1385 1114.9806 1145.0054 1168.8395 1248.9088 1290.1880 1326.3936 1345.4948 1363.0419 1384.1228 1400.2979 1415.6461 1417.8371 1420.9496 1438.5757 1495.8128 1498.1396 1504.7477 1514.1940 1628.6333 1757.2866 2961.2880 3046.8072 3057.6564 3070.5344 3093.5743 3107.8600 3114.0607 3115.7917 3127.7712 3139.9129 3280.4734 3289.1225 Zero-point correction (Hartree): 0.184552 3-ONO2-2-hexoxyl_ts2.RRptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25216306 Electronic state : 2-A Cartesian coordinates (Angs): C 1.631514 -0.349195 -0.577842 C 0.392481 -0.311694 0.341410 O 1.761423 -1.221382 -1.426649 C 3.056388 -0.982602 0.860484 H 2.184262 0.602629 -0.651738 C 0.269369 0.979605 1.151397 O -0.703288 -0.487264 -0.578716 H 0.416919 -1.184202 0.991662 N -1.899814 -0.842594 0.007775 O -2.799186 -0.912315 -0.768161 O -1.907830 -1.035736 1.192784 C -0.472157 2.110146 0.437669 H -0.226707 0.761031 2.095041 H 1.282493 1.314615 1.391960 C 0.172520 2.555153 -0.869682 H -1.504695 1.808888 0.251484 H -0.525230 2.955319 1.124923 H -0.371520 3.393829 -1.301360 H 1.203316 2.876228 -0.708640 H 0.175841 1.753349 -1.608537 H 2.732521 -2.006692 0.970564 H 2.863688 -0.310555 1.685157 H 3.958178 -0.821171 0.290379 Rotational constants (GHz): 1.2702500 0.8252200 0.6717600 Vibrational harmonic frequencies (cm-1): i487.7263 48.9637 71.4852 74.5971 103.2376 130.3397 142.9424 163.5495 226.0528 237.8323 260.2668 314.1412 345.9497 375.3149 399.7031 514.0390 576.0154 593.8201 620.1151 691.3454 762.0050 794.0743 820.4175 830.0092 885.3630 896.2669 953.3622 978.7144 1017.8477 1022.0733 1057.0542 1118.8059 1133.5763 1167.8828 1254.8394 1287.1316 1336.3368 1353.8259 1378.9638 1386.1681 1390.1015 1415.8391 1419.8674 1422.2326 1439.7496 1490.8577 1496.5265 1507.9462 1514.9898 1616.4134 1754.2921 2973.4176 3057.5900 3058.4791 3071.2519 3101.5174 3114.0604 3117.4729 3128.6984 3131.0958 3139.4961 3276.3217 3288.2679 Zero-point correction (Hartree): 0.185103 3-ONO2-2-hexoxyl_ts2.RRptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25226732 Electronic state : 2-A Cartesian coordinates (Angs): C 1.348022 -0.825294 -0.684999 C 0.267659 -0.407379 0.323081 O 1.370544 -1.975219 -1.106355 C 3.043382 -0.875943 0.644533 H 1.836005 -0.012691 -1.245302 C 0.478483 0.901988 1.073279 O -0.904433 -0.330057 -0.526215 H 0.127628 -1.238827 1.010527 N -2.116053 -0.491316 0.119679 O -3.049875 -0.332477 -0.600418 O -2.099634 -0.764386 1.287282 C 0.989937 2.088569 0.254119 H -0.473827 1.166311 1.536654 H 1.162772 0.703025 1.899753 C 0.101932 2.475810 -0.924438 H 1.072381 2.937958 0.933936 H 2.004762 1.896288 -0.101450 H 0.453467 3.400168 -1.380416 H 0.086549 1.705928 -1.694836 H -0.928805 2.628599 -0.601360 H 2.619580 -1.475803 1.436615 H 3.216498 0.171003 0.847259 H 3.726052 -1.372146 -0.026941 Rotational constants (GHz): 1.3128400 0.8082900 0.6400200 Vibrational harmonic frequencies (cm-1): i440.7871 45.8495 68.0737 86.5428 92.4200 130.8579 148.3680 194.3647 206.1114 232.2168 268.8943 304.4689 335.5231 367.2414 412.0973 489.1548 558.7259 568.6173 612.2666 639.3575 747.0530 799.0671 815.6466 835.5356 872.8338 894.3377 948.1029 976.6113 999.8963 1014.9333 1057.4242 1117.6969 1133.7320 1163.8665 1266.4926 1294.2662 1319.4848 1360.2177 1385.5341 1392.5456 1400.1893 1411.9373 1420.5474 1425.6602 1438.7308 1489.4594 1497.2100 1506.6364 1512.1441 1619.5065 1756.9052 2994.3684 3061.3295 3066.0185 3074.0540 3093.4996 3112.2958 3116.6590 3130.2573 3133.2819 3143.0879 3280.4519 3290.2642 Zero-point correction (Hartree): 0.184830 3-ONO2-2-hexoxyl_ts2.RRptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25344721 Electronic state : 2-A Cartesian coordinates (Angs): C 0.875588 -1.482913 -0.544001 C 0.057816 -0.491348 0.296331 O 0.569679 -2.669036 -0.544849 C 2.682214 -1.565440 0.633114 H 1.461362 -1.053376 -1.371091 C 0.692772 0.850822 0.623330 O -1.094406 -0.290252 -0.561044 H -0.267473 -1.016923 1.191352 N -2.259535 0.085398 0.085587 O -3.157370 0.298767 -0.664825 O -2.242094 0.150179 1.282473 C 1.293873 1.586648 -0.571667 H -0.078487 1.473702 1.081125 H 1.449516 0.702079 1.395962 C 1.721735 2.999736 -0.196656 H 2.157004 1.040544 -0.958487 H 0.561134 1.621840 -1.380245 H 2.163102 3.519997 -1.045068 H 0.867806 3.582937 0.149003 H 2.458546 2.982807 0.607824 H 2.245128 -1.729188 1.607239 H 3.130368 -0.601289 0.440316 H 3.118285 -2.423213 0.146215 Rotational constants (GHz): 1.1242700 0.8260400 0.5548500 Vibrational harmonic frequencies (cm-1): i437.6893 52.3675 54.4612 80.0295 102.4299 111.1068 153.6233 177.4738 210.9614 231.6234 252.4933 277.5902 322.8289 372.6550 394.0118 475.0471 560.7429 578.1450 616.7190 686.4752 741.5030 748.8643 816.4791 866.5871 869.4363 891.2632 944.5102 987.1824 1001.3891 1013.0859 1065.7934 1119.9961 1138.6132 1174.4127 1269.1370 1302.3258 1327.1282 1345.5388 1358.8326 1398.6715 1403.9779 1417.0853 1418.1486 1421.8078 1439.7392 1493.3592 1498.3044 1504.8020 1514.9923 1622.0824 1760.0716 2998.1194 3058.2731 3061.3048 3074.4367 3089.6078 3110.8596 3115.3609 3128.9838 3136.2074 3140.7478 3278.4162 3290.6520 Zero-point correction (Hartree): 0.184688 3-ONO2-2-hexoxyl_ts2.RRpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25052345 Electronic state : 2-A Cartesian coordinates (Angs): C 1.913648 -0.378266 -0.589684 C 0.595766 0.110273 0.034600 O 2.305356 -1.519123 -0.375828 C 3.328760 0.729885 0.577947 H 2.254473 0.180968 -1.478494 C 0.278940 1.568967 -0.231761 O -0.389906 -0.736464 -0.599275 H 0.609602 -0.119506 1.096949 N -1.343793 -1.310116 0.223150 O -2.104842 -2.001319 -0.375640 O -1.320478 -1.052454 1.392719 C -1.044499 2.072008 0.354984 H 1.098451 2.149733 0.194022 H 0.297948 1.741474 -1.312172 C -2.275547 1.778747 -0.498267 H -1.175044 1.660474 1.357722 H -0.965279 3.153286 0.474830 H -3.159938 2.237743 -0.058710 H -2.150095 2.187968 -1.501570 H -2.479354 0.715560 -0.606507 H 2.867013 0.644304 1.551013 H 3.319316 1.701595 0.106104 H 4.186009 0.102414 0.392046 Rotational constants (GHz): 1.3338500 0.8369900 0.5965100 Vibrational harmonic frequencies (cm-1): i464.2017 27.3273 48.7038 59.4933 80.9269 107.2784 127.0978 156.9920 185.9236 226.0989 259.0272 290.0579 317.9780 370.8467 423.3978 455.8245 551.6912 575.7142 586.9479 623.9363 742.1965 777.3912 812.5016 857.0400 890.6839 907.7309 949.1493 989.4437 1014.6854 1044.9647 1072.7163 1112.4724 1125.7760 1172.8385 1245.3890 1297.2983 1318.4806 1354.2582 1377.6640 1385.8066 1402.4371 1416.1536 1419.9802 1427.4663 1441.5298 1477.4558 1492.3538 1505.6776 1507.9540 1615.6285 1759.2072 2958.0088 3050.9827 3066.2613 3071.1880 3102.1332 3108.2452 3116.5015 3134.2034 3145.0318 3160.4540 3279.0752 3289.2684 Zero-point correction (Hartree): 0.184238 3-ONO2-2-hexoxyl_ts2.RRpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25322541 Electronic state : 2-A Cartesian coordinates (Angs): C 1.944056 -0.254900 -0.512379 C 0.536104 0.003540 0.045303 O 2.558493 -1.261999 -0.184502 C 3.058529 1.233701 0.565261 H 2.187717 0.279438 -1.447140 C -0.036763 1.373013 -0.266584 O -0.251886 -1.004359 -0.630447 H 0.540371 -0.217345 1.109698 N -1.192593 -1.676956 0.134280 O -1.825720 -2.455734 -0.504077 O -1.270383 -1.416634 1.300394 C -1.499246 1.540555 0.132462 H 0.561627 2.122046 0.255530 H 0.076039 1.564231 -1.338491 C -2.010495 2.938904 -0.188062 H -2.108146 0.803061 -0.394020 H -1.610397 1.334655 1.198477 H -3.056408 3.051008 0.092440 H -1.436729 3.696546 0.347374 H -1.925170 3.149017 -1.254961 H 2.609683 1.120311 1.541513 H 2.835871 2.136110 0.014873 H 4.036546 0.800556 0.427799 Rotational constants (GHz): 1.0385500 0.9029100 0.5430400 Vibrational harmonic frequencies (cm-1): i451.2880 32.0461 52.9332 65.3655 83.8450 98.2875 123.4972 152.2240 194.2683 246.0865 252.9891 264.7580 328.4395 363.8350 395.9088 456.5791 558.3177 585.3068 598.7949 632.3085 738.4173 756.3981 810.5402 872.5921 892.2692 917.9749 945.2168 991.9646 1014.2680 1048.1614 1076.2932 1100.2505 1152.2445 1174.0222 1252.9902 1289.0827 1334.0491 1345.5351 1365.4766 1382.7585 1410.5068 1415.7431 1417.6031 1422.2263 1440.7636 1479.4884 1495.7177 1506.2482 1511.6821 1619.7813 1761.0840 2962.7975 3046.5592 3059.1855 3067.1837 3092.6670 3109.1379 3116.8419 3129.5430 3140.3931 3146.2635 3279.4632 3291.6250 Zero-point correction (Hartree): 0.184233 3-ONO2-2-hexoxyl_ts2.RRtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.24977742 Electronic state : 2-A Cartesian coordinates (Angs): C 0.067850 1.539283 -0.709197 C 0.330017 0.041994 -0.527473 O 0.896777 2.349499 -0.302810 C -1.584230 2.111877 0.505836 H -0.593789 1.773613 -1.561657 C 1.068127 -0.347173 0.747745 O -0.823968 -0.744246 -0.913867 H 0.975209 -0.194236 -1.379820 N -1.787509 -1.037199 0.030208 O -2.709860 -1.635347 -0.427999 O -1.608496 -0.686642 1.161774 C 2.585840 -0.238154 0.574322 H 0.735501 0.289290 1.565110 H 0.808658 -1.373937 1.008128 C 3.175678 -1.363016 -0.268655 H 2.829941 0.734127 0.145718 H 3.039895 -0.260642 1.565513 H 4.253868 -1.249758 -0.371535 H 2.981997 -2.333342 0.190449 H 2.757208 -1.387755 -1.276134 H -1.236222 1.798959 1.477352 H -2.412810 1.564930 0.077763 H -1.522204 3.164169 0.275408 Rotational constants (GHz): 1.3505700 0.8175800 0.6039400 Vibrational harmonic frequencies (cm-1): i461.1635 37.4223 47.5051 67.9601 111.6354 123.6704 170.5291 207.4368 219.7407 227.4941 243.5844 318.4897 344.4869 366.7772 422.3971 430.9403 539.5947 584.0200 645.6199 688.6111 757.2907 787.0728 817.1403 863.1378 867.9226 918.6699 929.6635 942.1757 1027.4147 1045.7150 1069.9218 1093.5083 1150.6644 1173.3551 1247.5270 1292.7364 1340.7333 1354.4491 1363.1680 1379.0255 1391.4964 1411.5074 1420.6152 1422.1876 1438.8984 1473.5469 1497.7221 1507.9207 1511.0692 1620.7209 1754.1911 2957.9305 3057.1104 3062.7044 3078.0518 3082.7048 3108.8294 3117.8768 3129.4425 3136.9445 3140.0348 3277.6630 3297.9652 Zero-point correction (Hartree): 0.184797 3-ONO2-2-hexoxyl_ts2.RRtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25142096 Electronic state : 2-A Cartesian coordinates (Angs): C 1.634584 -0.663050 0.607943 C 0.337197 -0.786616 -0.202464 O 2.037303 0.422941 1.015866 C 3.051528 -0.984676 -0.916494 H 1.934353 -1.601787 1.105548 C -0.778006 -1.451880 0.604617 O 0.051476 0.458908 -0.850765 H 0.513391 -1.418374 -1.073923 N -0.277061 1.546221 -0.043865 O -0.234773 2.575872 -0.637210 O -0.602860 1.334469 1.084689 C -2.092845 -1.625013 -0.157734 H -0.383440 -2.441895 0.849735 H -0.943418 -0.933221 1.545634 C -2.934238 -0.358502 -0.288034 H -1.883906 -2.035938 -1.149301 H -2.679076 -2.380219 0.367963 H -3.910769 -0.595151 -0.708718 H -3.089901 0.104765 0.686143 H -2.468923 0.377168 -0.941915 H 2.717321 -0.214767 -1.597062 H 2.850501 -2.011855 -1.188961 H 3.964803 -0.791375 -0.375737 Rotational constants (GHz): 1.3671000 0.9221200 0.6795300 Vibrational harmonic frequencies (cm-1): i517.4649 32.3605 53.4495 65.6767 124.2029 136.7847 150.9813 184.4369 212.6050 239.1871 276.4700 306.6966 324.0928 352.3397 442.6426 479.6836 564.1710 601.5677 632.0753 696.9835 770.0056 791.1164 814.6115 860.4481 882.0716 906.7125 934.2015 944.1430 1006.9068 1021.0598 1071.1789 1113.4333 1140.8010 1161.7990 1255.6642 1301.2870 1328.3061 1367.7957 1371.9028 1382.3431 1394.5720 1415.9349 1425.0080 1425.4927 1441.1485 1489.0001 1492.1148 1505.3191 1520.0879 1614.4176 1772.2687 2962.9279 3049.5754 3060.2222 3071.1198 3091.4954 3096.4653 3110.0714 3137.5708 3146.0567 3148.4910 3269.9327 3287.9802 Zero-point correction (Hartree): 0.185054 3-ONO2-2-hexoxyl_ts2.RRtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25354388 Electronic state : 2-A Cartesian coordinates (Angs): C 1.269241 -1.068717 0.683914 C -0.055636 -0.722906 0.001849 O 2.106413 -0.203660 0.928318 C 2.251307 -2.046621 -0.905888 H 1.234935 -2.006066 1.266358 C -1.212382 -0.698852 1.003895 O 0.111601 0.432565 -0.830749 H -0.286300 -1.474151 -0.752760 N 0.406627 1.642870 -0.200493 O 0.916619 2.424330 -0.935859 O 0.074054 1.777090 0.938435 C -2.497748 -0.118892 0.419881 H -1.381029 -1.743254 1.283076 H -0.926719 -0.162144 1.904519 C -2.967688 -0.828832 -0.844570 H -3.271636 -0.181010 1.185834 H -2.350039 0.942537 0.216758 H -3.943478 -0.460635 -1.157060 H -2.278332 -0.666118 -1.673414 H -3.055399 -1.904880 -0.680697 H 2.151299 -1.263533 -1.643623 H 1.638848 -2.929442 -1.028819 H 3.229392 -2.185067 -0.472375 Rotational constants (GHz): 1.2386600 0.9303100 0.6895300 Vibrational harmonic frequencies (cm-1): i504.9568 32.9775 60.9431 81.2018 102.8502 131.7620 150.8427 173.2144 215.0560 235.2203 254.7636 291.0596 312.7121 371.6783 451.0800 492.7124 575.3189 596.6201 634.2922 698.9078 751.2222 794.4805 830.2393 857.8988 895.7522 902.4285 926.3166 943.0095 1004.3651 1019.0562 1055.5355 1100.2447 1155.9724 1163.8371 1253.0306 1283.9019 1328.7999 1367.0247 1371.0491 1376.4365 1390.3336 1417.8329 1422.1515 1424.2955 1440.6464 1490.5168 1495.5101 1505.7221 1516.4670 1616.1959 1773.9092 2960.2364 3054.0117 3056.8195 3075.4907 3104.7510 3108.5529 3111.0245 3128.7687 3139.1427 3146.9788 3270.8807 3288.0201 Zero-point correction (Hartree): 0.184946 3-ONO2-2-hexoxyl_ts2.RRtpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25519718 Electronic state : 2-A Cartesian coordinates (Angs): C -0.513844 1.389546 -0.033611 C -0.297814 -0.125005 -0.071974 O -0.412326 2.071431 -1.045670 C 1.220360 2.037006 1.060891 H -1.125449 1.732252 0.820525 C -1.409233 -0.778040 -0.888766 O 0.927087 -0.429154 -0.764132 H -0.251950 -0.530711 0.933764 N 1.995759 -0.850775 0.005736 O 2.987598 -1.002937 -0.633204 O 1.828157 -1.023634 1.181510 C -2.810719 -0.467415 -0.365332 H -1.306054 -0.427998 -1.916502 H -1.237051 -1.856132 -0.881349 C -3.022329 -0.866971 1.091038 H -3.024675 0.595313 -0.496442 H -3.524996 -0.998566 -0.994750 H -4.064964 -0.748583 1.381164 H -2.744753 -1.909777 1.253457 H -2.425552 -0.256610 1.770796 H 1.976657 1.833180 0.316851 H 1.179989 1.392521 1.927332 H 0.935837 3.070173 1.183481 Rotational constants (GHz): 1.4584300 0.7278700 0.6204200 Vibrational harmonic frequencies (cm-1): i423.6724 50.5533 55.9794 66.3606 78.3519 120.6371 167.9405 197.1905 212.6862 223.7947 260.0709 292.7950 311.6938 339.1642 440.9928 469.8566 571.7224 582.7140 623.4122 693.2351 751.2640 792.0520 813.3214 862.8516 888.0000 905.4406 945.0434 964.0196 993.0661 1018.8875 1071.8433 1091.4185 1134.8813 1159.8916 1246.3450 1295.4118 1339.8799 1357.7764 1369.7447 1381.8682 1391.3455 1415.4962 1419.8135 1425.5771 1446.4018 1487.8497 1497.9720 1508.4901 1513.5705 1636.3718 1754.3823 2948.5016 3057.2035 3066.0322 3070.5513 3100.9634 3115.0959 3119.1470 3126.1109 3138.2963 3164.3303 3280.3334 3289.1302 Zero-point correction (Hartree): 0.184794 3-ONO2-2-hexoxyl_ts2.RRtpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25266094 Electronic state : 2-A Cartesian coordinates (Angs): C -0.615341 1.218440 0.043078 C -0.215298 -0.259237 0.141740 O -0.833014 1.738781 -1.044549 C 1.198277 2.206992 0.611891 H -1.048858 1.636281 0.967369 C -1.285138 -1.168033 -0.456927 O 0.964555 -0.481872 -0.661093 H -0.004140 -0.529118 1.172931 N 2.155085 -0.681110 0.011047 O 3.086762 -0.767216 -0.724277 O 2.137634 -0.753201 1.208943 C -2.592280 -1.243484 0.331735 H -1.476209 -0.830959 -1.477708 H -0.844970 -2.164169 -0.515609 C -3.478815 -0.003221 0.257045 H -3.151460 -2.091037 -0.066321 H -2.376595 -1.489107 1.374857 H -4.470539 -0.221457 0.650761 H -3.080865 0.830918 0.832339 H -3.587876 0.334719 -0.774005 H 1.799783 1.982000 -0.256794 H 1.435735 1.699774 1.536590 H 0.804475 3.209235 0.674702 Rotational constants (GHz): 1.6940900 0.6936100 0.5783800 Vibrational harmonic frequencies (cm-1): i434.5448 20.8024 56.6563 61.1421 69.7249 111.0740 163.3986 195.0168 211.4903 224.0423 260.9258 289.5729 319.0339 350.4687 428.4552 478.3833 579.0288 586.1662 623.2025 689.7175 771.8861 783.9994 813.3866 841.4606 901.1722 912.5643 950.2570 963.9774 998.5189 1025.4524 1060.9011 1107.7772 1113.0420 1173.2143 1244.2662 1301.9092 1333.8884 1355.2858 1372.9234 1381.7151 1390.7783 1411.3805 1422.0599 1425.6542 1451.0981 1487.5951 1491.4491 1502.3638 1515.9080 1628.9889 1752.4308 2960.7815 3055.3951 3068.8213 3070.0513 3097.3394 3114.6329 3116.9371 3137.4404 3145.5226 3149.0942 3279.6637 3289.2692 Zero-point correction (Hartree): 0.184738 3-ONO2-2-hexoxyl_ts2.RRtpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25548117 Electronic state : 2-A Cartesian coordinates (Angs): C -0.228929 1.496232 0.023462 C -0.186553 -0.025612 0.191943 O -0.269734 2.008850 -1.087859 C 1.753379 2.046203 0.646808 H -0.607003 2.035123 0.910105 C -1.498268 -0.632687 -0.289597 O 0.842862 -0.580220 -0.648691 H 0.009056 -0.289046 1.227651 N 1.989042 -1.033665 -0.022652 O 2.817260 -1.399964 -0.794092 O 2.034282 -1.024412 1.176664 C -2.709590 -0.118813 0.482386 H -1.604554 -0.402924 -1.351575 H -1.424753 -1.717360 -0.189471 C -3.986606 -0.828249 0.051335 H -2.550041 -0.262973 1.554341 H -2.820089 0.955484 0.321958 H -4.851740 -0.452846 0.595392 H -4.168127 -0.680435 -1.013504 H -3.914221 -1.901245 0.231469 H 2.311754 1.643234 -0.185654 H 1.827529 1.536824 1.596980 H 1.610938 3.115347 0.654665 Rotational constants (GHz): 1.5410100 0.6562300 0.5365500 Vibrational harmonic frequencies (cm-1): i425.5287 47.7146 54.0621 62.5650 84.1073 105.5568 131.7357 194.1728 213.9158 234.9397 253.0884 265.3750 291.1269 346.0016 370.6177 497.8725 570.2665 582.0633 625.5616 692.3432 743.8808 787.6424 813.0716 862.6540 892.6336 920.4839 944.2356 964.8528 999.7585 1048.7486 1071.8433 1086.2082 1134.6147 1171.2979 1256.4652 1303.4108 1334.1185 1349.0062 1357.1997 1384.6061 1397.2487 1415.3339 1416.9627 1425.0618 1447.6270 1487.3901 1497.3232 1505.0674 1512.3734 1635.7100 1754.2205 2952.1175 3049.3798 3063.2930 3066.9171 3086.9525 3115.2963 3115.6955 3132.6174 3141.2654 3153.0965 3280.5721 3289.3662 Zero-point correction (Hartree): 0.184510 3-ONO2-2-hexoxyl_ts2.RRtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25777132 Electronic state : 2-A Cartesian coordinates (Angs): C 0.149049 1.263385 -0.528366 C -0.125606 0.245390 0.595764 O 0.768522 0.937255 -1.536052 C 1.452197 2.634636 0.383391 H -0.575412 2.096628 -0.557917 C -1.622173 0.116472 0.844861 O 0.309139 -1.052516 0.179921 H 0.388959 0.516560 1.515563 N 1.680310 -1.221215 0.111604 O 2.000416 -2.225130 -0.435444 O 2.370676 -0.389087 0.631637 C -2.424308 -0.334201 -0.372100 H -1.777602 -0.577227 1.673004 H -1.975486 1.094800 1.183887 C -3.914561 -0.395077 -0.064906 H -2.245800 0.347115 -1.207161 H -2.067241 -1.312450 -0.693520 H -4.483743 -0.724315 -0.932538 H -4.114662 -1.091305 0.750544 H -4.293447 0.583533 0.233506 H 2.280584 1.971964 0.578975 H 0.860221 2.957225 1.229634 H 1.563839 3.338171 -0.427555 Rotational constants (GHz): 1.4300000 0.7471600 0.5806300 Vibrational harmonic frequencies (cm-1): i500.8440 60.9759 72.1231 78.2184 93.9018 104.3611 151.3271 162.6285 197.8242 243.7761 256.0383 287.4384 303.9211 328.6324 398.8054 559.1681 587.3230 616.0813 636.7646 715.6359 734.9442 774.7599 811.0533 846.3037 877.5415 899.1385 958.9853 973.5362 1030.1690 1032.4649 1062.8964 1100.7300 1138.6198 1181.6908 1268.8872 1298.4064 1334.5432 1339.0218 1361.5507 1373.0334 1410.4613 1416.9325 1421.6540 1429.4193 1440.5346 1479.7341 1496.2582 1504.8663 1512.5896 1615.1527 1767.1065 2944.7415 3052.8611 3059.0096 3067.4836 3096.7988 3111.2130 3112.0481 3120.8509 3131.3695 3140.9463 3270.3777 3296.1936 Zero-point correction (Hartree): 0.184877 3-ONO2-2-hexoxyl_ts2.RRtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25516309 Electronic state : 2-A Cartesian coordinates (Angs): C -1.382746 -1.451686 0.070522 C -0.068137 -0.692977 0.249112 O -1.843675 -1.682543 -1.040276 C -2.797726 -0.013310 0.781951 H -1.631264 -2.096043 0.933932 C 1.084198 -1.620153 -0.128137 O -0.031441 0.419178 -0.664619 H 0.034748 -0.330919 1.268883 N -0.150963 1.683351 -0.126589 O -0.104402 2.539088 -0.951612 O -0.273626 1.795978 1.063043 C 2.444637 -1.192245 0.416755 H 0.844368 -2.618456 0.244962 H 1.095073 -1.690450 -1.217891 C 2.873396 0.220107 0.031517 H 2.434986 -1.283631 1.505627 H 3.186328 -1.906881 0.056823 H 3.910044 0.394237 0.315730 H 2.782088 0.383489 -1.042398 H 2.272564 0.974731 0.540414 H -2.736762 0.703371 -0.023853 H -2.364573 0.266574 1.731531 H -3.667435 -0.651506 0.789763 Rotational constants (GHz): 1.1955900 0.9854000 0.6496000 Vibrational harmonic frequencies (cm-1): i447.5563 41.9856 52.3327 69.4253 85.2718 129.5882 156.8775 202.5483 208.1508 239.4928 277.4459 296.3204 311.1937 328.0591 429.9530 488.0157 549.7974 581.7684 598.1998 708.2434 777.1254 799.7281 812.8120 856.4500 884.4602 905.1461 942.2286 970.7774 997.5656 1013.6736 1053.1926 1110.1831 1118.6073 1165.5720 1262.2108 1284.2470 1321.3710 1353.1290 1376.3176 1383.5296 1392.6560 1410.3437 1418.6075 1424.7424 1444.6386 1475.0903 1492.6906 1503.4569 1518.0585 1633.9050 1751.6653 2943.8075 3055.9312 3063.5746 3065.8532 3092.8038 3108.3144 3115.9236 3133.9656 3140.7097 3145.3905 3281.4747 3287.9284 Zero-point correction (Hartree): 0.184633 3-ONO2-2-hexoxyl_ts2.RRtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25668349 Electronic state : 2-A Cartesian coordinates (Angs): C -1.106736 -1.617535 0.192877 C 0.066621 -0.639756 0.153787 O -1.663149 -1.994559 -0.830883 C -2.635494 -0.375882 1.032746 H -1.130103 -2.232982 1.110800 C 1.295630 -1.364650 -0.381912 O -0.219942 0.430257 -0.764669 H 0.250484 -0.229060 1.141400 N -0.455990 1.679033 -0.222364 O -0.717820 2.494493 -1.047601 O -0.373198 1.817352 0.967590 C 2.542158 -0.486450 -0.444235 H 1.475437 -2.223820 0.270660 H 1.046137 -1.756773 -1.369016 C 2.957718 0.084422 0.907192 H 3.355362 -1.087506 -0.852852 H 2.372428 0.324080 -1.154677 H 3.911500 0.604009 0.831957 H 2.228065 0.800515 1.287126 H 3.067350 -0.708748 1.649237 H -2.797423 0.284342 0.193162 H -2.132766 0.030551 1.898785 H -3.381049 -1.139078 1.191735 Rotational constants (GHz): 1.1580800 0.9499000 0.6536600 Vibrational harmonic frequencies (cm-1): i443.2575 39.9858 47.3903 51.6919 75.5429 122.5668 146.8652 171.4199 212.6749 223.2608 245.7224 291.8029 306.1439 355.7453 438.3876 496.3529 555.2486 582.6302 601.9596 709.4644 752.9224 797.4812 813.0906 877.3053 879.2485 903.7490 947.1235 968.4318 993.5958 1018.7753 1048.0259 1099.8028 1128.6306 1169.8118 1259.9653 1281.5361 1329.0210 1359.2105 1378.8353 1381.4829 1391.4119 1411.7786 1420.2162 1426.6327 1440.3928 1480.4859 1496.3608 1506.6888 1516.2398 1634.3793 1752.9330 2944.5229 3056.0872 3057.2404 3072.2245 3101.8575 3110.6936 3114.1407 3127.3023 3138.4210 3168.4321 3278.3627 3288.2007 Zero-point correction (Hartree): 0.184527 3-ONO2-2-hexoxyl_ts2.RRtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25658989 Electronic state : 2-A Cartesian coordinates (Angs): C 0.733539 1.791669 0.104575 C -0.073840 0.511122 0.310214 O 0.955470 2.237395 -1.014288 C 2.690688 1.120981 0.655018 H 0.731638 2.454544 0.989181 C -1.541073 0.791954 0.016801 O 0.355897 -0.489479 -0.630610 H 0.052961 0.134414 1.321265 N 1.043773 -1.576095 -0.124065 O 1.381643 -2.338727 -0.972127 O 1.221370 -1.646118 1.060894 C -2.444350 -0.396485 0.319287 H -1.843437 1.654978 0.616679 H -1.624199 1.089359 -1.030979 C -3.903631 -0.093546 0.005839 H -2.112572 -1.255805 -0.266126 H -2.338607 -0.671780 1.371613 H -4.541004 -0.949240 0.222666 H -4.262110 0.750892 0.595810 H -4.027913 0.159786 -1.047355 H 2.894512 0.482037 -0.191832 H 2.496845 0.644673 1.605575 H 3.184440 2.080057 0.660597 Rotational constants (GHz): 1.2387200 0.7973500 0.5658000 Vibrational harmonic frequencies (cm-1): i443.4122 39.1559 47.3746 58.2136 76.3816 111.7892 128.6950 193.8355 207.1688 242.1391 253.1937 259.8415 303.3785 319.0328 385.6085 518.9787 561.9614 578.9088 602.9097 714.8701 738.7800 794.7726 813.1854 871.2295 891.3824 913.7922 949.0291 967.4365 1002.6972 1020.9920 1064.6800 1095.7663 1134.9502 1178.1515 1262.4678 1286.0711 1333.5049 1350.1518 1359.3298 1380.6693 1405.0173 1415.2215 1417.1107 1425.7530 1443.2698 1478.7628 1496.9770 1505.1308 1511.7743 1634.0584 1754.2672 2948.5635 3051.5064 3058.3578 3062.1102 3088.5901 3107.0914 3115.0636 3130.1980 3139.6011 3154.5752 3278.8136 3289.3688 Zero-point correction (Hartree): 0.184358 3-ONO2-2-hexoxyl_ts2.RRttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25571715 Electronic state : 2-A Cartesian coordinates (Angs): C -0.755037 1.503217 -0.095740 C -0.192353 0.088664 0.035525 O -0.643689 2.147758 -1.131042 C 0.574318 2.554616 1.215847 H -1.568383 1.718158 0.619960 C -0.986748 -0.866817 -0.848511 O 1.174500 0.156888 -0.413922 H -0.204813 -0.221199 1.077950 N 1.986490 -0.873968 0.014110 O 3.092458 -0.804927 -0.419537 O 1.517678 -1.692627 0.756399 C -2.475758 -0.916947 -0.506360 H -0.846994 -0.537223 -1.879033 H -0.553509 -1.862912 -0.745269 C -2.754830 -1.293905 0.945209 H -2.941072 0.043077 -0.739440 H -2.943702 -1.647113 -1.166849 H -3.817589 -1.466214 1.106872 H -2.219112 -2.203753 1.220781 H -2.446233 -0.507177 1.635609 H 0.506924 1.945424 2.106806 H 0.070702 3.508507 1.228318 H 1.473222 2.478490 0.624530 Rotational constants (GHz): 1.2101200 0.8347200 0.6056300 Vibrational harmonic frequencies (cm-1): i434.1757 47.5689 53.8897 68.3349 74.2373 110.3301 136.8235 161.5650 199.6678 206.4864 258.0516 297.9970 314.8417 357.3201 438.4067 455.2770 570.7133 572.0705 625.7487 668.5804 754.5133 799.3163 818.7761 860.0817 889.2281 904.0951 959.9913 968.9248 994.3615 1015.9170 1086.6588 1098.0570 1135.0603 1147.9266 1247.4364 1292.9504 1347.8608 1350.2613 1378.2690 1384.0641 1393.8632 1419.4982 1419.6277 1425.3384 1438.6346 1486.8461 1498.0864 1507.8779 1514.4225 1633.6391 1754.1723 2951.0659 3056.4970 3068.9445 3072.8584 3100.6561 3116.9088 3118.4089 3127.0974 3137.2903 3139.8040 3278.4827 3298.1492 Zero-point correction (Hartree): 0.184554 3-ONO2-2-hexoxyl_ts2.RRttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25383941 Electronic state : 2-A Cartesian coordinates (Angs): C -0.829878 1.431983 -0.102391 C -0.179553 0.056324 0.093707 O -0.830545 1.984511 -1.195738 C 0.517108 2.663412 1.011279 H -1.589022 1.682529 0.655632 C -0.903127 -1.021345 -0.717393 O 1.174084 0.214137 -0.377287 H -0.155705 -0.197321 1.153471 N 2.050921 -0.766284 0.039747 O 3.144556 -0.636765 -0.411566 O 1.639975 -1.606909 0.792164 C -2.054589 -1.681496 0.034528 H -1.249605 -0.571203 -1.649408 H -0.172722 -1.786768 -0.978316 C -3.156456 -0.721231 0.468822 H -2.480206 -2.448231 -0.613522 H -1.652965 -2.202402 0.906983 H -4.018657 -1.265374 0.851196 H -2.818789 -0.056294 1.265068 H -3.490131 -0.102111 -0.365715 H 1.356346 2.646318 0.334369 H 0.603035 2.093540 1.926554 H -0.073622 3.565617 1.043555 Rotational constants (GHz): 1.2725600 0.8287700 0.5867200 Vibrational harmonic frequencies (cm-1): i442.0391 18.4103 55.8517 73.8891 89.0348 103.9830 133.7323 166.0045 184.1525 237.0198 266.0603 301.6368 315.9789 357.1591 437.8097 461.6325 567.1164 578.8672 620.2482 691.0775 769.2599 800.9727 820.7542 843.8367 900.5685 906.4166 953.7004 966.3568 999.1331 1015.3717 1078.2344 1105.8073 1125.9388 1152.8494 1241.9044 1300.4346 1345.6049 1349.9114 1377.9293 1382.5792 1392.8504 1416.2081 1420.2860 1421.4389 1438.2753 1489.4659 1494.4997 1505.8195 1512.9950 1625.4272 1753.2732 2981.4735 3055.8954 3060.7698 3075.3603 3099.6920 3107.5853 3116.4665 3123.2165 3127.8486 3136.4248 3276.5549 3298.7808 Zero-point correction (Hartree): 0.184595 3-ONO2-2-hexoxyl_ts2.RRttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25619582 Electronic state : 2-A Cartesian coordinates (Angs): C -0.193023 1.732896 0.014003 C -0.034067 0.230474 0.254543 O -0.164796 2.208147 -1.114224 C 1.657503 2.440107 0.831090 H -0.707975 2.258087 0.836808 C -1.244950 -0.514198 -0.291225 O 1.157688 -0.159288 -0.454366 H 0.103206 0.037358 1.317358 N 1.722783 -1.350602 -0.045878 O 2.671577 -1.660911 -0.693529 O 1.228151 -1.920145 0.887734 C -2.541210 -0.137225 0.419911 H -1.317808 -0.287584 -1.356947 H -1.068766 -1.585665 -0.183575 C -3.714913 -0.969407 -0.079837 H -2.420538 -0.278962 1.497150 H -2.754988 0.922093 0.262969 H -4.640186 -0.692579 0.422865 H -3.858395 -0.828343 -1.151395 H -3.539357 -2.031003 0.096395 H 1.653286 1.951753 1.795967 H 1.450776 3.498679 0.810374 H 2.324269 2.052076 0.077351 Rotational constants (GHz): 1.1780100 0.7866400 0.5395900 Vibrational harmonic frequencies (cm-1): i433.7611 48.5746 64.8562 70.5559 76.4139 85.8794 136.6997 146.6742 191.2858 209.9627 251.9789 263.9862 298.0943 358.6619 396.8935 478.2681 569.1449 581.0730 624.1922 672.3700 747.3405 798.2200 818.4740 859.8933 895.6887 922.3863 960.0645 967.4723 1002.0303 1046.4586 1084.1942 1095.5951 1134.1376 1157.8586 1256.7541 1301.8093 1332.8529 1352.9803 1362.9430 1385.1930 1398.9585 1416.3777 1419.7087 1422.3763 1438.7593 1486.9585 1497.0138 1505.3994 1512.1741 1632.6078 1754.8742 2959.4070 3049.9294 3062.6978 3070.4325 3085.1624 3113.1225 3117.4444 3125.1561 3132.6953 3140.0319 3278.4477 3298.3313 Zero-point correction (Hartree): 0.184363 3-ONO2-2-hexoxyl_ts2.RRttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25534204 Electronic state : 2-A Cartesian coordinates (Angs): C 1.724787 -0.642671 0.168202 C 0.342335 -0.271364 0.694124 O 2.114017 -0.318144 -0.947913 C 1.455682 -2.741886 -0.101407 H 2.444148 -0.845226 0.982337 C 0.353362 1.150753 1.259450 O -0.553319 -0.418032 -0.421753 H 0.044844 -0.969203 1.474385 N -1.891705 -0.493470 -0.096431 O -2.601878 -0.502188 -1.051194 O -2.189156 -0.552755 1.065116 C 0.900615 2.249010 0.348539 H -0.667277 1.388713 1.564886 H 0.943338 1.110169 2.178785 C 0.124560 2.443777 -0.950284 H 0.881049 3.175131 0.925857 H 1.948549 2.052015 0.117134 H 0.449259 3.353645 -1.453244 H 0.277771 1.608446 -1.629796 H -0.946827 2.533646 -0.757774 H 0.648847 -2.699089 -0.817186 H 1.219218 -3.058124 0.905027 H 2.433653 -2.992603 -0.481185 Rotational constants (GHz): 1.1627800 0.9799500 0.6901000 Vibrational harmonic frequencies (cm-1): i459.0423 44.2954 54.4370 70.2604 86.2878 127.3058 149.1279 177.4347 190.5368 224.8511 277.7653 291.6720 315.6032 354.2297 397.0526 529.7807 560.1835 580.9543 612.4847 690.3245 784.4850 812.1753 816.6661 843.9101 865.1777 894.8509 943.7008 972.0241 994.2009 1008.9671 1062.8579 1113.5108 1127.0223 1148.3966 1258.7882 1293.8169 1334.2705 1365.0554 1375.4520 1382.9332 1402.8300 1418.1616 1421.7833 1427.9515 1439.3726 1479.9713 1492.7233 1503.2051 1517.4980 1628.4211 1754.6583 2947.8822 3058.6391 3059.6628 3068.3729 3096.4222 3110.4500 3115.5148 3123.2122 3127.2797 3157.6904 3278.2670 3293.5587 Zero-point correction (Hartree): 0.184660 3-ONO2-2-hexoxyl_ts2.RRttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25609022 Electronic state : 2-A Cartesian coordinates (Angs): C -0.493979 -1.808383 0.165025 C -0.232737 -0.370079 0.605164 O -0.322127 -2.191316 -0.986314 C -2.620513 -1.839720 0.279863 H -0.442875 -2.517545 1.011367 C 1.262951 -0.162849 0.843417 O -0.734712 0.463046 -0.453529 H -0.790446 -0.161153 1.516188 N -0.916123 1.789901 -0.119533 O -1.254037 2.460418 -1.042570 O -0.734258 2.114099 1.021759 C 2.116099 -0.199177 -0.419993 H 1.401435 0.786432 1.362875 H 1.589099 -0.944229 1.536931 C 3.593211 -0.026507 -0.089761 H 1.954592 -1.137863 -0.950809 H 1.793036 0.593143 -1.096851 H 4.201876 -0.036735 -0.992410 H 3.771605 0.918887 0.424439 H 3.944558 -0.829427 0.559826 H -2.823557 -1.073277 -0.452506 H -2.782009 -1.595930 1.320793 H -2.793565 -2.861302 -0.020173 Rotational constants (GHz): 1.0587700 0.9372000 0.5934900 Vibrational harmonic frequencies (cm-1): i462.9790 21.0056 53.3065 59.0638 72.5369 101.9129 133.4598 165.4642 189.9071 225.4060 242.3165 267.4208 302.2533 334.7180 389.9435 542.9983 568.8637 583.3035 625.6831 705.0264 741.0192 812.7025 820.6748 853.8773 875.9879 896.1191 950.8719 970.8607 1002.2009 1010.8868 1063.4329 1112.4091 1127.5391 1162.0651 1257.0362 1295.7948 1330.1699 1350.1022 1363.2376 1382.2766 1404.4777 1416.4021 1422.0058 1427.9850 1439.6548 1486.5692 1497.6555 1505.9237 1514.8304 1629.0449 1754.4834 2946.1922 3050.5493 3058.3151 3077.0932 3097.6328 3112.1532 3115.9675 3120.9515 3131.7852 3139.8802 3278.6778 3293.9794 Zero-point correction (Hartree): 0.184272 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.3-ONO2-2-hexoxyl.15Hshift.SSddpt 6.373e+42 0.00 0.00 6.373e+42 20.5 TS.3-ONO2-2-hexoxyl.15Hshift.SSddtt 6.856e+42 0.06 0.06 6.175e+42 19.8 TS.3-ONO2-2-hexoxyl.15Hshift.SSdutt 7.270e+42 0.21 0.21 5.125e+42 16.4 TS.3-ONO2-2-hexoxyl.15Hshift.SSuupt 7.668e+42 0.35 0.35 4.270e+42 13.7 TS.3-ONO2-2-hexoxyl.15Hshift.SSdupp 6.227e+42 0.23 0.23 4.228e+42 13.6 TS.3-ONO2-2-hexoxyl.15Hshift.SSudpt 6.356e+42 0.62 0.62 2.240e+42 7.19 TS.3-ONO2-2-hexoxyl.15Hshift.SSuutt 6.396e+42 0.67 0.67 2.068e+42 6.64 TS.3-ONO2-2-hexoxyl.15Hshift.SSudtt 5.329e+42 1.22 1.22 6.831e+41 2.19 TS.3-ONO2-2-hexoxyl.15Hshift.SSddmt 6.555e+42 5.20 5.20 1.014e+39 0.00325 TS.3-ONO2-2-hexoxyl.15Hshift.SSdumm 5.936e+42 5.49 5.49 5.617e+38 0.0018 TS.3-ONO2-2-hexoxyl.15Hshift.SSuumt 5.148e+42 6.07 6.07 1.833e+38 0.000588 TS.3-ONO2-2-hexoxyl.15Hshift.SSudmt 4.934e+42 6.87 6.87 4.534e+37 0.000145 TS.3-ONO2-2-hexoxyl.15Hshift.SSudmm 9.989e+42 10.77 10.77 1.268e+35 4.07e-07 Total 3.116e+43 100 TS.3-ONO2-2-hexoxyl.15Hshift.SSddmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26510705 Electronic state : 2-A Cartesian coordinates (Angs): C -2.190008 -0.794806 -0.439253 C -0.717634 -1.060793 -0.206949 C -0.364488 1.462484 -0.245716 O -1.709695 1.633426 -0.580806 C 0.055568 0.095907 -0.833692 H -2.238920 0.438400 -0.431139 C -0.118836 1.680737 1.237344 H 0.188015 2.214250 -0.825342 O 1.485009 -0.061300 -0.977047 H -0.220642 0.143774 -1.888066 H -0.518122 -1.142970 0.856685 H -0.405135 -1.995807 -0.679770 C -3.136560 -1.325406 0.607364 H -2.501262 -1.013734 -1.460645 H -2.872472 -0.949386 1.595882 H -3.086531 -2.417266 0.644562 H -4.166254 -1.044692 0.395197 N 2.250785 -0.439753 0.106865 O 3.407750 -0.526811 -0.159337 O 1.705184 -0.638216 1.155289 H -0.579031 0.893137 1.833564 H -0.571653 2.630622 1.515959 H 0.942278 1.716404 1.475680 Rotational constants (GHz): 1.7811300 0.7090900 0.6280200 Vibrational harmonic frequencies (cm-1): i1328.8024 48.8700 65.7404 105.3813 116.8561 160.9020 202.7357 241.1410 270.9891 289.5200 327.3751 358.0175 403.5813 432.3342 483.1967 538.5483 614.0110 695.8107 767.0039 778.2003 816.4213 827.1526 907.4089 925.4128 945.1442 953.8419 1001.2965 1054.7602 1061.9242 1106.8458 1122.3521 1145.9221 1180.2671 1192.2524 1223.8324 1277.1913 1290.0461 1311.7705 1339.9611 1375.7733 1381.5655 1393.0958 1410.3342 1421.5223 1425.7623 1482.6824 1486.7852 1488.6738 1493.8133 1505.8973 1568.4384 1756.2515 3007.4026 3045.7928 3061.0830 3075.4336 3097.5757 3100.7852 3114.5857 3147.6638 3148.5580 3158.7181 3167.4972 Zero-point correction (Hartree): 0.184303 TS.3-ONO2-2-hexoxyl.15Hshift.SSddpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43583577 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32801949 T1 diagnostic: 0.021824 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27773270 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30738523 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28780123 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31433220 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07462798 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06229228 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27334524 Electronic state : 2-A Cartesian coordinates (Angs): C -1.937889 -1.141163 -0.281616 C -0.561977 -0.957239 0.322685 C -0.680904 1.440526 -0.447270 O -1.833538 1.164875 -1.178319 C 0.169372 0.155394 -0.416726 H -2.193564 -0.020646 -0.727484 C -0.986120 2.016735 0.926148 H -0.112925 2.170776 -1.038212 O 1.397932 0.518506 0.239825 H 0.385102 -0.135403 -1.443166 H -0.637134 -0.688197 1.377421 H 0.018601 -1.879158 0.254115 C -3.034478 -1.560370 0.664901 H -1.911615 -1.727413 -1.199770 H -3.120720 -0.860555 1.496473 H -2.814970 -2.546258 1.084205 H -3.997721 -1.618083 0.162000 N 2.467773 -0.327265 0.014486 O 3.449895 -0.002556 0.602794 O 2.301496 -1.258355 -0.722560 H -1.633069 1.341476 1.486645 H -1.515330 2.959800 0.805955 H -0.075361 2.191453 1.497769 Rotational constants (GHz): 1.7155200 0.6792100 0.5687800 Vibrational harmonic frequencies (cm-1): i1292.0487 67.4188 72.5469 89.7765 115.1033 165.2453 190.2163 209.6368 247.5297 288.0582 350.3048 357.5999 413.7524 434.1608 482.9639 537.1162 616.2713 712.2953 745.2892 782.9679 820.6368 842.4098 911.0740 930.0040 957.8224 969.0845 1005.6648 1050.9073 1070.8106 1107.8189 1124.9616 1143.2773 1173.5170 1195.0579 1222.9598 1277.7340 1288.6815 1325.0830 1329.0175 1358.7305 1374.3036 1381.6930 1409.6974 1413.0033 1424.0278 1484.4622 1487.9602 1491.8902 1494.0299 1508.7730 1562.9595 1758.6997 3013.3349 3045.6854 3067.3163 3072.4853 3100.4219 3110.7603 3117.5486 3129.2754 3144.8462 3148.3121 3156.2338 Zero-point correction (Hartree): 0.184261 TS.3-ONO2-2-hexoxyl.15Hshift.SSddtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43580933 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32785279 T1 diagnostic: 0.021841 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27771626 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30715697 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28816405 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31436965 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07402977 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06125406 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27320241 Electronic state : 2-A Cartesian coordinates (Angs): C -2.329207 -0.696991 -0.523437 C -1.045939 -1.149393 0.140107 C -0.224924 1.218589 -0.124708 O -1.322076 1.522851 -0.926903 C 0.106623 -0.273174 -0.332816 H -2.115126 0.504303 -0.741937 C -0.441588 1.597644 1.331951 H 0.614988 1.789260 -0.540175 O 1.244932 -0.683370 0.446016 H 0.311978 -0.438545 -1.388936 H -1.127501 -1.078118 1.225443 H -0.822169 -2.190640 -0.101364 C -3.589825 -0.836515 0.291797 H -2.426266 -1.075401 -1.540537 H -3.498739 -0.313342 1.243995 H -3.784291 -1.890191 0.511357 H -4.454436 -0.440496 -0.237018 N 2.482998 -0.336611 -0.066932 O 3.384475 -0.660522 0.639335 O 2.515641 0.224277 -1.125628 H -1.344881 1.125205 1.718933 H -0.572511 2.675224 1.404990 H 0.403378 1.302172 1.953848 Rotational constants (GHz): 2.0508300 0.6259000 0.5754300 Vibrational harmonic frequencies (cm-1): i1390.0143 63.1851 68.8351 86.7035 106.5832 170.1488 201.2992 222.9502 249.9242 276.1682 316.9069 390.6866 400.5740 434.0805 495.5153 535.7134 619.9018 712.7604 744.9988 780.0577 819.8987 829.2123 908.3926 923.0432 958.7321 961.3067 1014.2603 1054.8459 1065.3477 1104.9664 1131.5953 1144.4448 1174.6065 1196.2593 1221.6848 1284.8376 1289.0881 1314.3441 1335.4487 1361.3930 1372.7446 1379.9491 1409.4600 1412.2744 1423.2530 1483.7300 1487.5275 1490.5544 1493.7703 1509.1020 1561.0066 1758.7484 3024.2284 3045.3275 3065.3007 3069.8800 3101.1366 3110.0753 3117.9576 3130.5171 3141.3816 3148.1717 3155.2008 Zero-point correction (Hartree): 0.184217 TS.3-ONO2-2-hexoxyl.15Hshift.SSdumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26484323 Electronic state : 2-A Cartesian coordinates (Angs): C -2.202374 -0.572479 0.685932 C -0.717973 -0.884285 0.660727 C -0.397730 1.339006 -0.550462 O -1.785461 1.474495 -0.638844 C -0.119995 -0.180376 -0.557943 H -2.244559 0.551241 0.175917 C 0.178698 2.148284 0.598017 H -0.001128 1.716109 -1.503062 O 1.233504 -0.533131 -0.920765 H -0.635539 -0.554356 -1.442872 H -0.240854 -0.553312 1.575370 H -0.549890 -1.960433 0.558944 C -3.087336 -1.448919 -0.167170 H -2.589583 -0.418083 1.690898 H -3.114294 -2.464199 0.236726 H -2.720758 -1.507508 -1.192084 H -4.108112 -1.072540 -0.198102 N 2.239324 -0.476414 0.022813 O 1.965157 -0.125385 1.135401 O 3.296475 -0.802693 -0.416468 H -0.122568 1.735363 1.560481 H -0.210598 3.162009 0.522491 H 1.265485 2.186935 0.566398 Rotational constants (GHz): 1.7770100 0.7310200 0.6210000 Vibrational harmonic frequencies (cm-1): i1334.0874 50.4907 76.8569 106.2950 117.5855 146.0102 198.3506 226.0843 264.8532 286.0324 334.4609 353.7417 415.3198 446.1590 491.3436 567.0651 633.6635 706.8897 768.0330 815.4620 819.0438 855.8655 903.7171 923.6554 940.9543 952.5543 997.3405 1056.2070 1067.6290 1087.5533 1120.8262 1160.4985 1167.0323 1187.8286 1216.0601 1247.9121 1285.5135 1308.5083 1341.1177 1361.4664 1380.4189 1393.2208 1411.7597 1420.6877 1424.9978 1482.3878 1483.3717 1491.3562 1497.7617 1506.4449 1556.3576 1756.1841 3004.7036 3050.5601 3057.2901 3076.0413 3102.3265 3114.3389 3125.9167 3147.1503 3149.4653 3159.8217 3188.9611 Zero-point correction (Hartree): 0.184503 TS.3-ONO2-2-hexoxyl.15Hshift.SSdupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27326287 Electronic state : 2-A Cartesian coordinates (Angs): C -2.030525 -0.916815 0.645484 C -0.564865 -0.641845 0.917418 C -0.804436 1.388330 -0.560864 O -2.070209 0.963925 -0.957229 C 0.029876 0.130511 -0.256705 H -2.356972 0.034679 -0.065676 C -0.854309 2.394298 0.577587 H -0.350686 1.852837 -1.446327 O 1.358671 0.601112 0.033419 H 0.059637 -0.483502 -1.154419 H -0.430061 -0.050704 1.822339 H -0.017364 -1.578854 1.041220 C -2.322160 -2.151175 -0.174457 H -2.661720 -0.823202 1.527041 H -2.070334 -3.049908 0.393971 H -1.732448 -2.161183 -1.091149 H -3.374071 -2.208684 -0.447794 N 2.364102 -0.340128 -0.086625 O 2.061250 -1.441282 -0.452264 O 3.438006 0.087078 0.196569 H -1.386983 1.975843 1.431863 H -1.396814 3.277883 0.247792 H 0.145889 2.689196 0.892777 Rotational constants (GHz): 1.5638900 0.7657300 0.5818700 Vibrational harmonic frequencies (cm-1): i1298.5680 70.3253 78.3255 88.7602 103.9904 149.0888 195.2563 205.0179 260.2187 281.9222 332.3942 366.0825 428.9929 443.7057 489.3735 576.5931 628.6859 736.5443 745.8092 820.1619 835.3641 861.9246 901.3248 926.7813 956.1990 962.4717 999.6029 1049.1961 1074.3812 1091.0094 1124.2298 1161.8864 1169.1301 1191.4424 1219.4599 1254.9500 1291.4528 1309.6450 1332.7078 1354.6064 1362.3441 1383.1836 1411.3832 1413.9129 1423.6923 1482.6640 1489.0464 1492.5877 1496.5158 1509.6637 1559.8349 1757.7851 3012.4344 3052.0268 3068.9805 3072.7704 3112.2878 3121.5265 3126.0461 3136.8217 3145.1860 3148.4013 3157.1416 Zero-point correction (Hartree): 0.184544 TS.3-ONO2-2-hexoxyl.15Hshift.SSdutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27313723 Electronic state : 2-A Cartesian coordinates (Angs): C 2.461180 -0.402926 -0.464932 C 1.079772 -0.678710 -1.024106 C 0.258487 1.203680 0.439991 O 1.492519 1.250946 1.084248 C 0.024084 -0.251741 -0.008036 H 2.260829 0.560138 0.287725 C 0.144861 2.217061 -0.687698 H -0.487522 1.420406 1.215110 O -1.237468 -0.411839 -0.681228 H 0.045786 -0.893082 0.870830 H 0.910308 -0.137682 -1.953787 H 0.952323 -1.743421 -1.234264 C 3.040377 -1.483502 0.416338 H 3.162070 -0.025365 -1.206605 H 3.252140 -2.379837 -0.172238 H 2.343504 -1.758904 1.208058 H 3.968990 -1.160656 0.883182 N -2.352084 -0.485057 0.136350 O -3.369848 -0.572365 -0.474203 O -2.181780 -0.459349 1.322583 H 0.951126 2.078259 -1.408566 H 0.234425 3.220448 -0.276863 H -0.809347 2.132779 -1.207575 Rotational constants (GHz): 1.7785600 0.6813000 0.6088500 Vibrational harmonic frequencies (cm-1): i1399.3147 61.6000 68.3618 86.6271 119.9078 143.9716 196.1282 210.6695 241.2221 278.7249 323.5000 396.8395 415.0973 437.5829 503.6697 570.3054 635.7564 733.0453 742.6944 817.3155 820.4093 851.5571 898.6010 922.9926 957.6706 961.2331 1004.8612 1050.7587 1073.1649 1082.5738 1129.5834 1157.6245 1168.2261 1194.5335 1213.4802 1254.0274 1295.2907 1311.3218 1335.9480 1354.5589 1364.7418 1378.6349 1410.3264 1413.1272 1423.5456 1481.9413 1487.4412 1491.2569 1496.9539 1508.7982 1553.4972 1759.2541 3019.0552 3050.1680 3063.7654 3068.9495 3111.9398 3120.6667 3126.4642 3137.0460 3142.2510 3148.0079 3155.5010 Zero-point correction (Hartree): 0.184383 TS.3-ONO2-2-hexoxyl.15Hshift.SSudmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25626524 Electronic state : 2-A Cartesian coordinates (Angs): C -1.090714 -1.737686 0.039640 C -0.586897 -1.009806 1.283436 C 1.625990 -0.769459 0.055961 O 1.000906 -1.151684 -1.124535 C 0.662889 -0.144711 1.077191 H -0.143394 -1.686323 -0.714075 C 2.763151 0.177723 -0.313902 H 2.043931 -1.646837 0.574314 O 0.374315 1.261867 0.856774 H 1.205164 -0.064849 2.019149 H -1.371450 -0.390717 1.723785 H -0.308906 -1.750412 2.033284 C -2.270143 -1.159310 -0.710155 H -1.213469 -2.803057 0.227618 H -2.030136 -0.214315 -1.194382 H -3.106040 -0.980629 -0.029438 H -2.604204 -1.849359 -1.482703 N -0.587745 1.528853 -0.121064 O -0.210543 1.531643 -1.251153 O -1.676757 1.774497 0.307267 H 2.364800 1.037753 -0.846083 H 3.475199 -0.339763 -0.952083 H 3.273700 0.515449 0.588213 Rotational constants (GHz): 1.3400200 1.1093000 0.8452400 Vibrational harmonic frequencies (cm-1): i1183.0622 33.3438 67.9817 87.0468 116.7010 162.7355 183.3652 222.1151 241.5830 244.2343 328.4720 375.2105 381.0150 446.9683 529.2797 621.4042 642.1645 684.0048 762.3962 776.8544 825.6630 864.3757 900.3684 917.7130 929.7842 939.9736 1002.1060 1034.8884 1067.0728 1100.6350 1110.2632 1140.7101 1164.0021 1194.7985 1241.6482 1288.9259 1305.5018 1340.6017 1355.5728 1370.0621 1383.8296 1389.6975 1397.6623 1418.1137 1436.4845 1471.5914 1480.7010 1483.6496 1505.8385 1507.9489 1561.1572 1755.8052 2967.2112 3056.8192 3069.9383 3075.3799 3104.6658 3109.4506 3122.0090 3129.6426 3153.5673 3157.6769 3175.6439 Zero-point correction (Hartree): 0.184340 TS.3-ONO2-2-hexoxyl.15Hshift.SSudmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26280457 Electronic state : 2-A Cartesian coordinates (Angs): C -2.014302 -0.612448 -0.103954 C -1.237175 -0.384855 1.187884 C 0.579972 -1.535985 -0.151924 O 0.091255 -0.968186 -1.325498 C 0.274864 -0.623754 1.039641 H -1.137614 -0.629624 -0.963568 C 2.073271 -1.776182 -0.342378 H 0.086143 -2.496684 0.060025 O 1.105117 0.562943 0.995181 H 0.670325 -1.080291 1.946261 H -1.403717 0.622526 1.563620 H -1.593878 -1.078728 1.951057 C -3.068737 0.405000 -0.455031 H -2.384013 -1.635908 -0.179338 H -2.650171 1.408426 -0.482693 H -3.861476 0.391003 0.299149 H -3.526642 0.187023 -1.418158 N 0.882478 1.490735 -0.017949 O 1.884790 2.000447 -0.406204 O -0.247739 1.724716 -0.329670 H 2.583160 -0.839483 -0.557294 H 2.228513 -2.461836 -1.171815 H 2.497278 -2.211585 0.562494 Rotational constants (GHz): 1.3894700 1.0340300 0.7697500 Vibrational harmonic frequencies (cm-1): i1289.4666 30.3096 89.3331 116.7861 150.3759 197.8015 213.5326 220.3009 244.3715 280.6459 329.0310 339.8553 383.1177 407.4441 555.6187 575.8717 636.0814 690.2087 764.9865 774.5194 819.4090 830.2162 913.4894 918.6823 927.6552 947.4727 1008.8057 1046.1496 1076.2926 1091.9810 1100.3192 1140.2652 1152.2148 1190.0826 1263.6227 1289.3137 1315.5921 1331.0811 1363.1503 1365.8498 1378.2615 1379.8626 1403.1104 1409.2921 1432.5145 1483.3083 1485.2634 1489.0909 1498.1880 1503.2330 1625.6046 1762.3678 2977.7417 3043.1186 3070.2009 3074.9164 3092.3182 3113.1312 3121.6393 3139.7421 3152.2906 3163.4606 3167.9599 Zero-point correction (Hartree): 0.184665 TS.3-ONO2-2-hexoxyl.15Hshift.SSudpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27275503 Electronic state : 2-A Cartesian coordinates (Angs): C -1.164194 1.855367 0.257137 C -0.427141 0.980571 1.255797 C -1.577817 -1.003593 0.244927 O -2.143793 -0.187840 -0.730420 C -0.239587 -0.442587 0.740894 H -1.872907 1.049707 -0.319315 C -1.440937 -2.402263 -0.349311 H -2.217466 -1.054046 1.137748 O 0.645629 -0.476836 -0.399028 H 0.164314 -1.095089 1.512961 H 0.546385 1.407373 1.508472 H -0.991571 0.903500 2.185973 C -0.323616 2.526686 -0.804340 H -1.864241 2.538682 0.735022 H 0.247199 1.798165 -1.377942 H 0.382001 3.221206 -0.340111 H -0.944025 3.094458 -1.495317 N 1.987421 -0.352577 -0.110685 O 2.668063 -0.267584 -1.084282 O 2.319350 -0.349733 1.042779 H -0.805355 -2.372693 -1.230853 H -2.422291 -2.774385 -0.633593 H -1.008219 -3.077977 0.388734 Rotational constants (GHz): 1.3215700 0.9473300 0.7086900 Vibrational harmonic frequencies (cm-1): i1214.8687 55.0682 76.0462 87.8119 128.4697 157.9221 195.0925 216.5613 230.3997 254.5807 314.1827 371.7014 380.3167 461.2498 556.2243 565.3934 653.4531 741.4929 791.6204 818.6219 832.8588 857.9302 880.4539 928.4662 960.5505 963.0109 999.3494 1019.7972 1080.2076 1092.8767 1099.3501 1142.7928 1168.9948 1190.6698 1219.2955 1276.5151 1308.0015 1347.8955 1357.6325 1360.1994 1374.0462 1377.4772 1397.5400 1410.6347 1432.8770 1476.9667 1484.6032 1492.0639 1500.3665 1505.0625 1577.0934 1751.4258 2991.1177 3048.3394 3066.3634 3074.9497 3107.0019 3116.7988 3122.5816 3125.0760 3152.9710 3153.5435 3172.0812 Zero-point correction (Hartree): 0.184655 TS.3-ONO2-2-hexoxyl.15Hshift.SSudtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27192359 Electronic state : 2-A Cartesian coordinates (Angs): C 2.446190 -0.356129 0.200659 C 1.396944 -0.326034 1.297649 C 0.304513 1.592915 0.104290 O 1.209957 1.447355 -0.942198 C 0.068666 0.258589 0.827578 H 2.123605 0.600386 -0.481363 C -0.971682 2.181623 -0.489736 H 0.691581 2.279778 0.871188 O -0.516133 -0.709389 -0.069744 H -0.606752 0.407636 1.665944 H 1.220302 -1.327532 1.698095 H 1.734632 0.301268 2.123254 C 2.439276 -1.556909 -0.715721 H 3.441410 -0.108120 0.566079 H 1.465036 -1.691831 -1.181078 H 2.670507 -2.463027 -0.149092 H 3.187035 -1.453830 -1.499960 N -1.894072 -0.832448 -0.039837 O -2.304167 -1.591780 -0.859543 O -2.507104 -0.204449 0.776431 H -1.379210 1.510563 -1.244902 H -0.740586 3.130290 -0.968395 H -1.712915 2.343318 0.291204 Rotational constants (GHz): 1.4906800 0.8685100 0.6851500 Vibrational harmonic frequencies (cm-1): i1233.6999 65.9569 77.1803 91.5845 100.1717 150.7170 200.7565 250.6562 258.4818 290.2089 313.5913 350.9758 375.6101 460.2927 555.6785 562.3656 675.4127 713.0482 784.6421 814.4665 838.6054 856.8678 881.2858 921.6536 953.5637 959.5265 1013.2546 1027.5775 1068.8630 1094.0808 1098.2671 1144.0531 1169.7705 1186.5724 1220.6338 1280.3426 1307.5183 1347.3668 1357.1679 1366.0850 1371.5625 1373.4622 1399.1373 1413.5837 1433.3757 1470.4633 1480.2224 1491.5460 1497.6440 1516.4078 1576.2255 1756.8208 2985.2264 3049.8553 3060.1296 3075.3820 3107.0383 3118.2923 3124.0887 3145.6334 3154.7268 3159.5794 3162.8129 Zero-point correction (Hartree): 0.184778 TS.3-ONO2-2-hexoxyl.15Hshift.SSuumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26412466 Electronic state : 2-A Cartesian coordinates (Angs): C 1.857411 -0.770918 -0.244909 C 1.195271 -0.536873 1.108563 C 0.172343 1.467815 -0.029324 O 0.285560 0.847622 -1.269312 C -0.008810 0.414013 1.066351 H 1.182932 -0.112694 -1.010987 C -0.999103 2.441839 -0.108637 H 1.087655 2.025108 0.222690 O -1.319058 -0.193211 0.972615 H -0.111404 0.911850 2.030291 H 0.888983 -1.474778 1.569068 H 1.918469 -0.065908 1.778188 C 3.277059 -0.271987 -0.366138 H 1.718219 -1.780198 -0.621978 H 3.928205 -0.805671 0.331847 H 3.340750 0.790684 -0.125559 H 3.669046 -0.419505 -1.370592 N -1.583201 -1.026056 -0.112766 O -2.674967 -0.876624 -0.560375 O -0.749214 -1.826611 -0.416191 H -1.914649 1.909679 -0.357565 H -0.801689 3.186892 -0.875484 H -1.127698 2.944179 0.850110 Rotational constants (GHz): 1.5250600 0.9395900 0.7432500 Vibrational harmonic frequencies (cm-1): i1122.3176 40.7507 83.9529 87.8449 155.6560 177.1929 214.3863 229.1203 236.7256 273.4881 296.7295 334.1603 404.1754 466.1300 554.4057 578.5178 685.4794 701.4761 771.0087 815.9971 827.0297 851.5225 902.2319 914.4161 925.1943 951.5256 1009.1023 1033.4763 1073.8510 1104.2294 1105.5270 1137.3477 1163.2611 1187.6452 1243.1340 1274.4681 1308.1427 1331.3156 1355.0271 1365.7463 1374.0416 1381.9433 1401.9715 1409.0228 1434.7892 1475.0510 1484.1648 1488.7533 1494.8619 1504.2362 1571.0427 1765.4180 2978.8368 3043.1106 3065.0890 3074.7978 3102.6294 3112.4696 3128.1471 3140.1469 3152.9016 3153.7758 3168.5560 Zero-point correction (Hartree): 0.184707 TS.3-ONO2-2-hexoxyl.15Hshift.SSuupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27285085 Electronic state : 2-A Cartesian coordinates (Angs): C 1.700245 -1.041704 -0.396691 C 0.840697 -0.872289 0.837427 C 0.717587 1.579522 0.349313 O 1.509125 1.394970 -0.781152 C -0.091782 0.319821 0.688409 H 1.869484 0.115569 -0.745964 C -0.172725 2.792604 0.099447 H 1.337821 1.764953 1.238107 O -1.001617 0.121085 -0.415033 H -0.672339 0.497539 1.591507 H 0.259663 -1.773387 1.046796 H 1.470586 -0.687899 1.710916 C 3.034069 -1.713275 -0.189192 H 1.139957 -1.443153 -1.240279 H 2.890368 -2.738472 0.163778 H 3.624837 -1.186329 0.560369 H 3.608323 -1.756982 -1.112396 N -2.086875 -0.686858 -0.149118 O -2.782885 -0.862045 -1.098823 O -2.216417 -1.108988 0.967342 H -0.804059 2.618935 -0.768489 H 0.446862 3.667206 -0.084211 H -0.797566 2.981783 0.972742 Rotational constants (GHz): 1.3349900 0.8407200 0.6141600 Vibrational harmonic frequencies (cm-1): i1232.3843 55.5076 75.8112 85.3229 129.0049 163.8525 204.2705 209.8189 228.9453 244.4690 333.2906 336.3457 372.1494 427.9967 561.2866 580.7722 630.7367 709.9343 768.2431 793.6991 822.0211 843.2698 884.3750 921.4152 961.1680 964.4051 1000.2014 1024.9298 1078.2226 1088.5554 1112.0239 1143.8932 1153.6177 1187.2012 1242.2967 1300.4821 1321.0704 1330.0711 1357.6703 1364.5601 1372.8524 1386.0765 1397.7237 1410.9637 1433.0367 1477.4909 1484.5360 1490.1926 1495.6616 1504.5422 1593.8905 1752.6972 2990.1232 3045.6187 3060.6017 3073.6750 3098.2196 3107.7707 3119.4186 3128.7171 3147.7073 3151.3439 3170.7385 Zero-point correction (Hartree): 0.184319 TS.3-ONO2-2-hexoxyl.15Hshift.SSuutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27240562 Electronic state : 2-A Cartesian coordinates (Angs): C 2.163034 -0.670403 -0.332773 C 1.330061 -0.707435 0.929472 C 0.266722 1.456887 0.252727 O 1.064775 1.473140 -0.888048 C 0.008699 0.020671 0.738516 H 1.875016 0.430491 -0.778004 C -1.017970 2.207262 -0.083545 H 0.767705 1.960362 1.092499 O -0.713830 -0.733911 -0.257286 H -0.572442 0.042213 1.656412 H 1.135601 -1.735032 1.246429 H 1.862507 -0.208439 1.742291 C 3.655442 -0.774499 -0.147957 H 1.771787 -1.331262 -1.104988 H 3.916016 -1.740698 0.293650 H 4.022381 0.003950 0.521377 H 4.182792 -0.690071 -1.095994 N -2.087812 -0.798642 -0.114429 O -2.616100 -1.374025 -1.012280 O -2.585202 -0.305022 0.858236 H -1.537856 1.712294 -0.902960 H -0.771440 3.217982 -0.400408 H -1.670453 2.252346 0.787080 Rotational constants (GHz): 1.7351800 0.7251500 0.6028600 Vibrational harmonic frequencies (cm-1): i1252.6597 63.6471 70.2374 82.6262 113.7189 157.2562 208.3381 246.0478 281.1040 294.9448 301.0534 322.6365 367.3326 417.7063 560.6241 586.4556 639.1275 699.1337 759.4923 794.8398 816.2410 837.9425 889.2208 914.7838 954.0293 961.0652 1016.3810 1027.5457 1074.2875 1079.2057 1111.4646 1145.9292 1155.4629 1179.6216 1244.8475 1302.8835 1315.2811 1326.7212 1351.9934 1359.5960 1370.2973 1387.4488 1399.6463 1410.8540 1428.8813 1469.8982 1483.6393 1489.2772 1496.5941 1512.6057 1599.2242 1757.1755 2985.6359 3044.4529 3056.1502 3074.6186 3097.9703 3107.7928 3122.3350 3147.8578 3148.2432 3154.2969 3161.0319 Zero-point correction (Hartree): 0.184387 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.3-ONO2-2-hexoxyl.16Hshift.a.RRtt 2.592e+42 0.00 0.00 2.592e+42 31.6 TS.3-ONO2-2-hexoxyl.16Hshift.a.SStp 4.662e+42 0.37 0.37 2.505e+42 30.5 TS.3-ONO2-2-hexoxyl.16Hshift.a.RRpp 2.701e+42 0.24 0.24 1.798e+42 21.9 TS.3-ONO2-2-hexoxyl.16Hshift.a.SSmt 4.342e+42 0.98 0.98 8.248e+41 10.1 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRtt 3.523e+42 1.60 1.60 2.365e+41 2.88 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRpp 3.358e+42 1.78 1.78 1.652e+41 2.01 TS.3-ONO2-2-hexoxyl.16Hshift.b.SSmt 1.661e+42 2.28 2.28 3.524e+40 0.43 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRtt 3.466e+42 3.12 3.12 1.776e+40 0.216 TS.3-ONO2-2-hexoxyl.16Hshift.b.SStt 2.590e+42 3.42 3.42 8.028e+39 0.0978 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRpt 4.768e+42 3.80 3.80 7.747e+39 0.0944 TS.3-ONO2-2-hexoxyl.16Hshift.c.SSmm 3.292e+42 3.63 3.63 7.210e+39 0.0879 TS.3-ONO2-2-hexoxyl.16Hshift.c.SStt 3.641e+42 3.80 3.80 5.980e+39 0.0729 TS.3-ONO2-2-hexoxyl.16Hshift.a.RRmp 2.428e+42 4.79 4.79 7.461e+38 0.00909 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRmp 2.405e+42 5.52 5.52 2.165e+38 0.00264 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRmm 4.803e+42 7.38 7.38 1.866e+37 0.000227 TS.3-ONO2-2-hexoxyl.16Hshift.a.SSpm 7.712e+42 7.69 7.69 1.783e+37 0.000217 TS.3-ONO2-2-hexoxyl.16Hshift.b.SSpp 1.484e+42 7.47 7.47 4.938e+36 6.02e-05 TS.3-ONO2-2-hexoxyl.16Hshift.c.SSpm 4.524e+42 8.70 8.70 1.900e+36 2.32e-05 Total 8.205e+42 100 TS.3-ONO2-2-hexoxyl.16Hshift.a.RRmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26319199 Electronic state : 2-A Cartesian coordinates (Angs): O 1.892124 1.314381 -0.866389 H 2.555741 0.500449 -0.128235 C 2.907159 -0.516367 0.481146 C 2.001392 -1.626440 0.008522 C 0.519381 -1.304025 0.220475 C 0.042969 -0.190527 -0.707975 C 0.556379 1.239403 -0.445098 H 2.795876 -0.265591 1.534408 H 3.951874 -0.620454 0.198783 H 2.239281 -2.543858 0.553358 H 2.191313 -1.832054 -1.046931 H 0.348097 -1.051858 1.263977 H -0.079846 -2.189286 0.000684 C 0.365903 1.810882 0.950924 H 0.026860 1.880406 -1.163084 O -1.389699 -0.205256 -0.966699 H 0.393468 -0.429083 -1.713424 N -2.269953 -0.203199 0.090459 O -1.828465 -0.163385 1.205401 O -3.408873 -0.244555 -0.256413 H 0.901371 2.757154 1.002516 H 0.768402 1.143310 1.712082 H -0.682559 1.986231 1.177489 Rotational constants (GHz): 1.9009900 0.7349600 0.6513600 Vibrational harmonic frequencies (cm-1): i1496.3441 55.1122 82.5330 103.9734 136.8496 204.0818 241.8407 268.2492 282.1747 315.7764 348.9572 404.2397 429.0215 461.2029 528.1281 581.6932 651.7261 695.6312 752.0645 812.5844 821.1941 848.9883 899.8791 922.8300 944.8041 958.5703 993.0919 1043.0501 1065.5648 1083.0884 1114.6999 1136.7012 1178.3880 1202.5756 1248.2423 1264.0464 1279.1002 1309.8809 1341.8399 1356.8096 1375.8795 1383.3044 1402.6374 1414.8737 1423.3299 1424.9874 1460.3463 1484.4631 1490.2001 1492.4125 1508.1814 1750.1644 3006.5874 3050.0563 3079.7343 3082.8807 3089.3451 3092.7459 3101.4194 3149.2505 3154.6418 3169.8985 3177.3488 Zero-point correction (Hartree): 0.184837 TS.3-ONO2-2-hexoxyl.16Hshift.a.RRpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27029735 Electronic state : 2-A Cartesian coordinates (Angs): O 1.437454 1.361663 -1.012179 H 2.432689 0.710373 -0.550728 C 3.130318 -0.204943 -0.088263 C 2.289286 -1.453094 -0.178022 C 0.938014 -1.326303 0.528331 C -0.019294 -0.368951 -0.169330 C 0.364005 1.120620 -0.150540 H 3.372530 0.104226 0.926607 H 4.005466 -0.192877 -0.733098 H 2.834405 -2.290814 0.264826 H 2.126356 -1.707998 -1.227133 H 1.078728 -1.017619 1.566298 H 0.451921 -2.301632 0.552763 C 0.576420 1.686856 1.245262 H -0.466830 1.658372 -0.625527 O -1.266562 -0.548222 0.546347 H -0.160387 -0.673042 -1.205560 N -2.416525 -0.212845 -0.142079 O -2.310804 0.128785 -1.286634 O -3.401450 -0.320850 0.518615 H 0.724053 2.762554 1.176866 H 1.459888 1.253811 1.712613 H -0.284737 1.488452 1.882800 Rotational constants (GHz): 1.9770800 0.6765700 0.6151200 Vibrational harmonic frequencies (cm-1): i1538.6082 64.3820 74.5635 101.6799 146.4978 184.6574 226.5778 250.4533 268.9201 320.6739 377.6069 393.1950 423.1342 451.8869 532.7868 580.3174 651.4207 705.5121 740.4277 807.7694 819.9191 843.0996 899.7473 914.9749 957.1029 962.4390 1001.4013 1037.9896 1066.8909 1092.0008 1120.8822 1141.3807 1172.5393 1207.4338 1247.5483 1261.7023 1279.0743 1321.5358 1335.0051 1341.0290 1376.0379 1385.9331 1393.2283 1411.7273 1422.0282 1424.0541 1461.0272 1483.4109 1491.6048 1494.1643 1512.4769 1754.9568 3019.8619 3050.4695 3070.5183 3076.3161 3091.5248 3102.6462 3112.7547 3126.4682 3148.5589 3157.4484 3178.1382 Zero-point correction (Hartree): 0.184694 TS.3-ONO2-2-hexoxyl.16Hshift.a.RRtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43260792 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32493447 T1 diagnostic: 0.020711 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27567847 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30520390 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.28560476 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31195882 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07085313 E(UHF/Aug-CC-pVTZ) (Hartree): -588.05855060 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27071633 Electronic state : 2-A Cartesian coordinates (Angs): O -1.992400 0.889842 1.194054 H -2.626484 0.024055 0.488127 C -2.881385 -0.961409 -0.211978 C -1.631869 -1.805389 -0.221313 C -0.392643 -1.042491 -0.694602 C 0.068571 0.022007 0.291461 C -0.852093 1.241864 0.467784 H -3.158516 -0.556964 -1.183652 H -3.733316 -1.406065 0.296521 H -1.782250 -2.668620 -0.874769 H -1.449868 -2.202333 0.779506 H -0.577060 -0.579191 -1.666334 H 0.426818 -1.748672 -0.824809 C -1.169335 1.981959 -0.821950 H -0.315942 1.926049 1.138938 O 1.312936 0.603370 -0.168772 H 0.230077 -0.416035 1.275218 N 2.450908 -0.140950 0.069690 O 3.434014 0.352518 -0.386452 O 2.338823 -1.160147 0.691696 H -1.732283 2.883055 -0.587727 H -1.776883 1.367060 -1.484662 H -0.255108 2.260402 -1.344812 Rotational constants (GHz): 1.8443000 0.7043900 0.5877100 Vibrational harmonic frequencies (cm-1): i1480.7232 67.2145 88.3910 93.6385 145.6800 169.3023 232.4261 252.9449 292.6391 304.7278 357.3799 396.7144 427.9586 453.5574 532.3469 580.0279 649.5872 713.1417 742.5483 808.6484 820.3087 840.3668 909.7069 914.5552 954.8334 964.8635 999.2130 1044.6339 1071.1556 1090.6647 1118.4655 1139.6536 1178.6884 1203.8015 1244.2495 1264.1682 1278.4835 1314.2623 1338.3120 1344.3566 1372.8697 1388.5145 1394.8713 1412.0933 1423.3345 1426.3599 1460.0695 1483.2673 1490.1467 1494.2978 1510.4743 1755.2505 3010.4635 3051.3374 3070.5295 3076.6139 3091.6906 3102.1305 3116.9614 3127.6685 3150.0092 3157.0031 3176.9829 Zero-point correction (Hartree): 0.184729 TS.3-ONO2-2-hexoxyl.16Hshift.a.SSmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26912482 Electronic state : 2-A Cartesian coordinates (Angs): O 1.218789 1.361870 -0.914937 H 2.278821 0.639723 -0.788144 C 3.026177 -0.277879 -0.472786 C 2.128539 -1.422887 -0.082478 C 1.181307 -1.063086 1.062384 C 0.080761 -0.059846 0.734361 C 0.541956 1.339029 0.305602 H 3.625910 0.121881 0.344285 H 3.619463 -0.440135 -1.369060 H 2.737903 -2.275178 0.229911 H 1.550050 -1.751683 -0.946596 H 1.753693 -0.650319 1.897873 H 0.694601 -1.967234 1.429711 C -0.633197 2.296469 0.125779 H 1.181119 1.713578 1.117480 O -0.709005 -0.654791 -0.320762 H -0.549228 0.055015 1.613517 N -2.082555 -0.595484 -0.190850 O -2.652697 -1.069703 -1.122243 O -2.546423 -0.105164 0.800731 H -1.269278 1.959602 -0.692007 H -0.259571 3.287634 -0.119652 H -1.224159 2.347005 1.039156 Rotational constants (GHz): 1.6619600 0.7989500 0.6586900 Vibrational harmonic frequencies (cm-1): i1402.9192 63.5521 65.9837 77.3373 112.3790 194.8440 225.4267 266.5749 276.6826 308.1648 323.7090 372.7639 410.9318 514.3961 558.1185 582.6535 679.2181 690.3288 778.8917 803.6943 815.6088 857.2478 886.6546 926.9113 951.8496 966.1126 1016.4460 1020.4717 1046.8861 1083.7697 1117.8172 1148.1267 1162.9051 1204.0870 1250.0575 1268.6073 1287.3372 1323.6772 1351.2123 1373.2733 1378.1169 1387.5224 1396.8061 1406.8519 1431.4458 1434.9884 1458.5425 1476.0366 1481.3982 1486.7154 1509.7963 1752.7842 2999.7210 3051.2998 3057.6882 3074.1712 3089.1342 3104.0171 3112.2312 3133.9807 3151.5566 3162.8866 3173.8088 Zero-point correction (Hartree): 0.184705 TS.3-ONO2-2-hexoxyl.16Hshift.a.SSpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25846244 Electronic state : 2-A Cartesian coordinates (Angs): O 0.176719 1.000310 -1.291518 H 1.357405 0.461308 -1.345312 C 2.449931 0.059876 -0.963487 C 2.202846 -0.919049 0.153662 C 1.365259 -0.358809 1.310257 C 0.058672 0.409978 1.076208 C 0.070350 1.506128 0.005381 H 2.958421 0.975566 -0.661292 H 2.899113 -0.371722 -1.854369 H 3.167641 -1.213398 0.579606 H 1.752859 -1.821441 -0.243714 H 1.991540 0.357572 1.851369 H 1.146982 -1.160932 2.016841 C -1.210947 2.335383 0.026458 H 0.919465 2.163470 0.239091 O -1.164367 -0.366642 0.982308 H -0.149435 0.911441 2.023195 N -1.370853 -1.141121 -0.152655 O -2.499565 -1.122830 -0.531752 O -0.450212 -1.777336 -0.569201 H -2.068111 1.714014 -0.225168 H -1.133305 3.141304 -0.699142 H -1.363875 2.761612 1.017902 Rotational constants (GHz): 1.3928000 1.0393900 0.8229200 Vibrational harmonic frequencies (cm-1): i1349.3697 26.0590 58.4919 74.7512 161.7918 185.3008 229.1238 266.0004 277.3126 290.7084 326.5720 377.9827 386.8460 516.1904 571.4974 611.3527 680.1751 716.8306 762.3477 780.1216 815.0369 834.0272 888.6114 905.0528 929.6392 955.4128 1005.1483 1026.0598 1051.4558 1083.6226 1109.6876 1143.4515 1156.4662 1202.4358 1246.3043 1278.6698 1298.6034 1332.6494 1368.7011 1374.9594 1386.0580 1391.7876 1401.7880 1410.0584 1438.8185 1456.7710 1469.5366 1478.3473 1485.8201 1494.4199 1503.4779 1764.5015 3000.0452 3035.4596 3046.1549 3073.6197 3086.4266 3087.6522 3103.5063 3150.9592 3164.3373 3166.8914 3181.5653 Zero-point correction (Hartree): 0.184722 TS.3-ONO2-2-hexoxyl.16Hshift.a.SStp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27006121 Electronic state : 2-A Cartesian coordinates (Angs): O 1.771543 1.020700 -0.839178 H 2.379507 -0.113164 -0.726832 C 2.611823 -1.278776 -0.435967 C 1.274630 -1.906891 -0.140798 C 0.527661 -1.206601 0.994659 C 0.022516 0.197702 0.684535 C 1.092524 1.247372 0.358960 H 3.280063 -1.221412 0.422672 H 3.117952 -1.663309 -1.317873 H 1.416254 -2.955307 0.134629 H 0.659660 -1.902114 -1.042132 H 1.175768 -1.128415 1.872314 H -0.329860 -1.807557 1.297147 C 0.486804 2.642035 0.225626 H 1.787165 1.242106 1.210123 O -0.861531 0.181551 -0.459095 H -0.537909 0.564884 1.543627 N -2.152813 -0.231908 -0.212898 O -2.464479 -0.478173 0.920181 O -2.820635 -0.287179 -1.197399 H -0.210694 2.665442 -0.608980 H 1.275446 3.368360 0.045007 H -0.038588 2.909603 1.142423 Rotational constants (GHz): 1.4662300 0.8478100 0.6610500 Vibrational harmonic frequencies (cm-1): i1391.9118 53.4414 73.6731 94.1922 109.3374 189.1816 220.2333 227.3571 258.7214 310.5061 334.2879 377.2135 418.9346 512.4530 558.4341 579.9627 673.5548 701.3090 783.4905 803.2010 820.9674 854.2229 886.9620 930.5535 952.8712 967.8523 1000.1660 1030.2191 1050.5524 1086.9166 1120.4672 1150.9164 1154.0875 1207.1052 1247.0768 1265.5509 1284.7775 1324.7054 1355.7901 1369.6280 1383.3933 1389.3399 1394.4396 1404.6109 1433.6805 1436.2308 1457.6115 1481.5441 1485.1861 1490.1086 1505.9404 1750.3051 3004.4526 3053.0801 3057.9869 3073.6496 3088.5163 3103.9892 3112.9081 3116.2095 3151.8054 3167.7824 3172.6542 Zero-point correction (Hartree): 0.184660 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26206735 Electronic state : 2-A Cartesian coordinates (Angs): O 0.995747 1.242100 0.951593 H 2.093106 0.582448 0.936250 C 2.934529 -0.288095 0.683830 C 2.392731 -1.110646 -0.463666 C 0.880336 -1.342545 -0.341160 C 0.098252 -0.157785 -0.892240 C 0.536572 1.226422 -0.364868 H 2.970600 -0.829426 1.627075 H 3.859846 0.246967 0.487032 H 2.900356 -2.077617 -0.480399 H 2.619942 -0.632763 -1.419553 H 0.625088 -1.501945 0.705221 H 0.581945 -2.227537 -0.902549 C -0.565155 2.274674 -0.474873 H 1.354236 1.533828 -1.030348 O -1.334032 -0.405614 -0.898858 H 0.249418 -0.123903 -1.973371 N -1.980224 -0.528577 0.312697 O -1.352027 -0.322272 1.310362 O -3.129797 -0.824333 0.196321 H -0.153322 3.255505 -0.251372 H -1.360713 2.064445 0.237238 H -0.981654 2.278841 -1.481588 Rotational constants (GHz): 1.7327300 0.8188400 0.7026900 Vibrational harmonic frequencies (cm-1): i1521.9749 55.9345 77.3630 125.6605 141.3055 188.5387 252.8793 256.9109 269.4847 296.0433 336.8186 368.7262 423.3655 454.2464 485.5340 603.6898 659.8450 704.0984 760.1796 801.9074 823.2890 835.6830 910.3307 925.1355 949.2828 963.0630 1021.2522 1030.9249 1074.5538 1091.5703 1109.0162 1123.0618 1173.4815 1224.2394 1244.0943 1266.1169 1286.0981 1328.9125 1349.4310 1364.6598 1379.2682 1390.3382 1401.2960 1410.1147 1429.0181 1441.7723 1460.0063 1479.9307 1495.9296 1500.8052 1512.3448 1753.7429 2995.6684 3054.3130 3078.1743 3081.2661 3083.0403 3094.0032 3102.7512 3144.2608 3156.3544 3167.4909 3180.5375 Zero-point correction (Hartree): 0.184871 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26803581 Electronic state : 2-A Cartesian coordinates (Angs): O -1.333201 1.369869 -0.822182 H -2.448503 0.762908 -0.634775 C -3.268164 -0.092138 -0.278209 C -2.506197 -1.124530 0.522236 C -1.123818 -1.395013 -0.082539 C -0.082004 -0.368594 0.350568 C -0.576442 1.084743 0.317624 H -3.625694 -0.464083 -1.236408 H -4.038945 0.454072 0.259268 H -3.075843 -2.056228 0.538282 H -2.407557 -0.812067 1.563754 H -1.196535 -1.369364 -1.170963 H -0.761617 -2.383359 0.196635 C 0.557305 2.103553 0.356563 H -1.188634 1.224121 1.218154 O 1.011675 -0.557300 -0.579376 H 0.277122 -0.591613 1.352991 N 2.292045 -0.440410 -0.077235 O 2.435937 -0.314493 1.107385 O 3.126789 -0.497677 -0.924602 H 0.137793 3.106028 0.382794 H 1.175392 2.013247 -0.535995 H 1.175022 1.947901 1.239646 Rotational constants (GHz): 1.9983400 0.7001100 0.6046400 Vibrational harmonic frequencies (cm-1): i1508.9527 62.4872 64.9864 86.3587 143.5229 210.1507 231.1307 263.1085 287.3176 309.0870 312.7920 374.0515 434.4803 458.8537 505.1628 608.7433 672.8503 701.0473 756.0706 803.5405 821.9261 833.4874 915.4558 945.6941 950.8998 970.7659 1015.9904 1021.7967 1062.1515 1095.9045 1110.5619 1127.6681 1172.7415 1213.7532 1242.4510 1263.5971 1284.1286 1325.3172 1340.8383 1360.0581 1375.0586 1383.0913 1386.9573 1399.3591 1428.6461 1446.0763 1460.9235 1483.4347 1496.2503 1498.1426 1514.3752 1751.5135 3008.9378 3057.4512 3076.6608 3077.7049 3093.1168 3100.9100 3122.1870 3137.7383 3154.6046 3165.3865 3178.4765 Zero-point correction (Hartree): 0.184891 TS.3-ONO2-2-hexoxyl.16Hshift.b.RRtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26839428 Electronic state : 2-A Cartesian coordinates (Angs): O -1.675238 1.215223 -0.810898 H -2.517682 0.247697 -0.725457 C -3.011374 -0.850782 -0.445022 C -2.004792 -1.583152 0.413411 C -0.569608 -1.347424 -0.072758 C 0.018564 -0.034502 0.434908 C -0.949483 1.154293 0.380568 H -3.139243 -1.290032 -1.432525 H -3.964791 -0.625065 0.025682 H -2.219967 -2.653441 0.380364 H -2.100542 -1.289347 1.460676 H -0.562471 -1.314663 -1.164038 H 0.081534 -2.161261 0.239822 C -0.248223 2.497565 0.551670 H -1.634655 1.020467 1.227154 O 1.154617 0.333847 -0.382058 H 0.364261 -0.138341 1.463817 N 2.325688 -0.339933 -0.117910 O 3.213012 -0.043817 -0.855110 O 2.337459 -1.118227 0.796513 H -0.991733 3.282393 0.665193 H 0.368727 2.713381 -0.316785 H 0.387436 2.475541 1.437249 Rotational constants (GHz): 1.6815000 0.7528900 0.5925000 Vibrational harmonic frequencies (cm-1): i1476.2485 59.2236 79.2170 88.5123 140.5965 187.4500 224.3817 242.5162 265.1653 316.6445 351.2185 368.4421 439.1557 459.6228 500.1574 608.1642 651.6809 700.8573 773.6859 804.5485 822.0271 836.8261 921.9855 948.8297 956.7430 969.4289 1006.2515 1033.7993 1076.6034 1095.6823 1116.6692 1134.0884 1162.1402 1217.7830 1242.1140 1262.4671 1285.7801 1329.1579 1344.9691 1366.0916 1371.9392 1385.5389 1395.4294 1401.3777 1432.4798 1446.4626 1459.6336 1483.5529 1496.4978 1500.4759 1506.4136 1749.9932 3012.3696 3057.6108 3075.4000 3076.0299 3092.5863 3101.9777 3104.7186 3138.2433 3153.1725 3173.7212 3180.0071 Zero-point correction (Hartree): 0.184956 TS.3-ONO2-2-hexoxyl.16Hshift.b.SSmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26746638 Electronic state : 2-A Cartesian coordinates (Angs): O -1.702583 1.478151 -0.698163 H -2.449334 0.729403 0.021214 C -2.942589 -0.276783 0.559172 C -1.913184 -1.380099 0.454851 C -1.089740 -1.264648 -0.832298 C 0.022304 -0.223421 -0.794469 C -0.394011 1.192313 -0.305152 H -3.817653 -0.433243 -0.068853 H -3.215917 0.032201 1.564543 H -2.422212 -2.346289 0.458552 H -1.246819 -1.382425 1.317368 H -1.747978 -1.008271 -1.662834 H -0.622054 -2.219521 -1.070858 C -0.165985 1.444633 1.181521 H 0.206388 1.918807 -0.863363 O 1.018166 -0.814982 0.079189 H 0.462776 -0.143585 -1.786525 N 2.261524 -0.231808 0.037967 O 3.038035 -0.717985 0.799683 O 2.430107 0.674145 -0.732505 H -0.675664 0.705462 1.797766 H -0.564426 2.428904 1.419278 H 0.891661 1.434631 1.440568 Rotational constants (GHz): 1.9435200 0.7546900 0.6667500 Vibrational harmonic frequencies (cm-1): i1539.3758 71.4435 82.3059 111.5805 156.2977 192.4503 231.3783 258.3999 296.2659 312.7801 395.5325 407.7466 417.9106 448.4983 498.6449 615.1458 677.6698 713.6913 752.2381 788.3355 824.0716 856.9270 889.5687 903.9459 958.1572 972.4607 1009.6587 1021.8531 1066.1623 1098.5002 1115.3944 1134.8247 1163.0251 1198.2129 1254.5352 1257.3245 1295.6483 1314.0100 1331.0620 1353.2050 1367.8346 1374.8193 1400.2520 1413.9694 1420.0842 1428.0402 1459.0291 1481.7313 1488.9324 1496.4266 1510.2519 1749.4484 3037.9805 3063.9239 3079.9220 3083.3158 3099.2703 3112.6718 3118.3035 3130.2402 3153.9334 3158.8249 3180.0570 Zero-point correction (Hartree): 0.185115 TS.3-ONO2-2-hexoxyl.16Hshift.b.SSpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25920620 Electronic state : 2-A Cartesian coordinates (Angs): O -2.027936 1.368421 -0.507333 H -2.506951 0.316405 0.074631 C -2.695735 -0.843063 0.445658 C -1.374282 -1.572204 0.382392 C -0.580239 -1.219397 -0.878845 C -0.009877 0.203432 -1.017382 C -0.660657 1.359643 -0.227184 H -3.423876 -1.183729 -0.288698 H -3.134736 -0.752191 1.436093 H -1.568513 -2.648127 0.358707 H -0.780946 -1.388443 1.272244 H -1.243987 -1.367364 -1.732828 H 0.243293 -1.920255 -1.009942 C -0.361669 1.490996 1.259523 H -0.289551 2.274955 -0.708837 O 1.442676 0.299076 -0.947691 H -0.130633 0.484773 -2.062198 N 2.097450 -0.224946 0.139500 O 1.455358 -0.817709 0.961995 O 3.271604 -0.023082 0.118783 H -0.699336 0.626449 1.824967 H -0.888207 2.371629 1.624121 H 0.702428 1.630427 1.444238 Rotational constants (GHz): 1.8124400 0.8150900 0.7225200 Vibrational harmonic frequencies (cm-1): i1406.9021 53.6833 107.0996 133.5354 139.1510 218.2027 247.1079 274.5015 287.7944 307.5725 374.7349 391.1382 410.1895 419.5125 494.8089 627.8977 663.7177 708.9809 742.1933 780.1216 819.8638 844.0576 882.7031 900.9786 943.3316 962.4548 1002.2207 1034.7762 1075.8670 1109.3888 1124.0438 1133.1094 1157.1584 1230.5421 1258.8050 1264.6758 1301.3476 1312.1739 1339.2701 1365.8560 1374.3573 1392.5786 1407.7123 1414.8694 1420.1818 1422.8536 1459.1201 1481.6229 1488.0037 1492.7043 1511.4530 1749.1297 2996.7878 3052.3572 3069.6966 3082.5110 3095.6461 3111.9172 3122.6259 3149.7051 3161.5029 3174.5531 3182.5314 Zero-point correction (Hartree): 0.185122 TS.3-ONO2-2-hexoxyl.16Hshift.b.SStt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26551495 Electronic state : 2-A Cartesian coordinates (Angs): O 2.176389 0.766264 1.093310 H 2.628509 -0.092888 0.246908 C 2.703883 -1.061891 -0.522191 C 1.289533 -1.515462 -0.809698 C 0.384870 -1.333279 0.411792 C -0.096491 0.092475 0.657390 C 0.974195 1.210530 0.542541 H 3.269920 -1.763378 0.088032 H 3.279951 -0.712354 -1.374980 H 1.303233 -2.572948 -1.082605 H 0.868029 -0.985529 -1.664117 H 0.919363 -1.656122 1.306719 H -0.499082 -1.965501 0.333407 C 1.158614 1.827143 -0.840140 H 0.658884 2.016928 1.216760 O -1.116319 0.458744 -0.304764 H -0.539926 0.143810 1.648426 N -2.383420 -0.032266 -0.058790 O -3.163001 0.244570 -0.916014 O -2.564866 -0.653045 0.950924 H 1.457798 1.084956 -1.577670 H 1.946558 2.574755 -0.769103 H 0.245450 2.304775 -1.186065 Rotational constants (GHz): 1.8637700 0.7113800 0.6387400 Vibrational harmonic frequencies (cm-1): i1489.5038 53.9371 84.6824 102.1540 163.9287 190.5374 205.2158 259.2700 272.5300 320.6268 378.9879 403.7863 422.5227 449.3818 501.0267 614.7006 671.0341 708.8023 746.8985 808.4749 821.0574 856.1572 880.3836 904.7541 957.4320 963.8082 995.5208 1037.0492 1071.6780 1098.7667 1119.9442 1128.4928 1162.6670 1209.0917 1251.0213 1258.5505 1293.8853 1316.1113 1329.3623 1351.6181 1366.2888 1388.1178 1397.9810 1411.3958 1423.6053 1429.8448 1459.4900 1485.1148 1490.6320 1497.8007 1508.8059 1752.9531 3010.4912 3062.9271 3079.9967 3085.8830 3098.5497 3110.3565 3126.6857 3134.9132 3159.6613 3170.1388 3178.9544 Zero-point correction (Hartree): 0.184979 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25926506 Electronic state : 2-A Cartesian coordinates (Angs): O -0.292375 0.891702 -1.369470 H -1.241554 0.006166 -1.398875 C -2.156326 -0.747179 -1.073817 C -2.449235 -0.493176 0.382424 C -1.221806 -0.599344 1.294230 C -0.105328 0.435563 1.036386 C -0.320571 1.452189 -0.094240 H -1.738571 -1.728744 -1.281433 H -2.968326 -0.490234 -1.749501 H -3.185840 -1.221984 0.732637 H -2.922542 0.483322 0.501836 H -0.806761 -1.600075 1.219260 H -1.553692 -0.477164 2.325003 C 0.767616 2.524899 -0.092880 H -1.284678 1.940066 0.102381 O 1.236060 -0.115635 0.963175 H 0.014102 1.028998 1.943074 N 1.549312 -0.981744 -0.076026 O 0.677458 -1.649415 -0.549466 O 2.712073 -0.984994 -0.330908 H 0.559883 3.252561 -0.873459 H 1.740722 2.074937 -0.278885 H 0.790254 3.033382 0.870877 Rotational constants (GHz): 1.4078500 1.0105000 0.8166700 Vibrational harmonic frequencies (cm-1): i1341.5030 20.1872 68.7553 131.8815 169.6261 209.0615 235.2791 271.4000 280.4023 296.7422 335.7856 387.8650 419.0671 458.5166 536.1508 598.8078 672.3584 701.9406 761.3074 776.8024 825.5980 847.3156 899.1713 915.7200 928.6689 959.6394 1007.4456 1033.7582 1061.0097 1101.4145 1130.0506 1144.7669 1150.2531 1212.8866 1243.0193 1268.3014 1297.5300 1317.3858 1359.8615 1366.3297 1376.4829 1388.4493 1394.4598 1402.3269 1434.0936 1441.9381 1463.0972 1485.4271 1491.1599 1499.1348 1504.2380 1760.0529 3005.5463 3047.3180 3074.8079 3084.7100 3086.0804 3104.5614 3108.2529 3152.5581 3158.3533 3167.8541 3187.7971 Zero-point correction (Hartree): 0.185035 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26457739 Electronic state : 2-A Cartesian coordinates (Angs): O -0.953560 1.201587 -1.212392 H -1.620463 0.099094 -1.316447 C -2.295292 -0.889800 -1.031919 C -2.576984 -0.743443 0.439420 C -1.306719 -0.787153 1.292978 C -0.131593 0.057283 0.791148 C -0.540642 1.376458 0.109668 H -1.662189 -1.733671 -1.298170 H -3.165978 -0.801040 -1.676114 H -3.252583 -1.530638 0.783243 H -3.102276 0.199849 0.604399 H -0.951188 -1.814571 1.382164 H -1.545495 -0.448196 2.301870 C 0.600978 2.388505 0.044315 H -1.347351 1.797825 0.726716 O 0.601070 -0.768943 -0.142572 H 0.524349 0.280348 1.628231 N 1.980223 -0.694160 -0.099960 O 2.502634 -1.373344 -0.926051 O 2.491164 0.001526 0.732772 H 0.237556 3.317382 -0.389695 H 1.408601 2.009216 -0.578379 H 0.986515 2.585824 1.044187 Rotational constants (GHz): 1.5478100 0.8442300 0.7134000 Vibrational harmonic frequencies (cm-1): i1432.3856 51.0003 66.6185 77.8572 118.7029 205.6042 244.2421 253.0603 277.4112 306.7328 323.2743 373.0274 396.3189 468.3765 559.7751 587.1383 660.9151 701.5683 757.2640 811.7871 826.3822 866.0529 867.8782 922.2002 957.3718 965.9619 1013.1850 1019.1206 1067.7242 1084.2909 1112.1113 1153.8155 1165.8221 1196.3304 1238.8490 1257.9311 1294.1038 1319.5649 1350.9390 1369.4279 1377.4168 1384.1370 1398.4371 1406.7560 1431.8489 1452.3186 1461.9338 1477.4373 1478.6420 1492.9132 1504.9917 1754.7326 2990.6768 3053.2691 3073.4005 3074.0393 3084.8824 3103.5016 3118.2151 3143.7316 3153.7764 3162.1279 3183.6207 Zero-point correction (Hartree): 0.184651 TS.3-ONO2-2-hexoxyl.16Hshift.c.RRtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26573147 Electronic state : 2-A Cartesian coordinates (Angs): O -1.723853 0.894145 -0.996004 H -1.708614 -0.382317 -1.217878 C -1.682384 -1.595705 -1.036697 C -1.707259 -1.761307 0.459315 C -0.468920 -1.174560 1.140941 C -0.070387 0.235887 0.698729 C -1.233409 1.151951 0.285916 H -0.763366 -1.920876 -1.520755 H -2.570664 -1.952089 -1.551549 H -1.780320 -2.818544 0.726567 H -2.609393 -1.286811 0.851642 H 0.388502 -1.829354 0.978842 H -0.629556 -1.150286 2.219652 C -0.805348 2.617293 0.271363 H -2.014141 1.012494 1.046575 O 0.799575 0.198098 -0.455929 H 0.470271 0.724652 1.506309 N 2.112337 -0.128703 -0.192565 O 2.777241 -0.220288 -1.176458 O 2.440804 -0.279003 0.952661 H -1.632204 3.239600 -0.063181 H 0.030720 2.749522 -0.413102 H -0.511485 2.929966 1.273262 Rotational constants (GHz): 1.3931700 0.8752600 0.7088600 Vibrational harmonic frequencies (cm-1): i1425.4016 56.2694 84.0313 99.6015 123.1336 191.0298 207.4013 241.7467 253.9090 325.0890 333.5745 376.5043 415.2088 467.8026 560.9889 581.5007 643.7213 701.1020 776.5265 818.8148 829.9145 862.8253 871.6335 929.3328 958.6828 967.5736 998.7010 1028.0693 1068.2629 1087.3482 1114.7934 1150.4422 1164.2396 1202.6289 1238.5913 1259.9721 1295.1969 1320.7654 1363.0244 1363.9977 1379.3845 1387.9803 1394.3663 1403.3461 1432.1875 1449.8338 1464.7248 1480.8383 1485.1112 1494.0363 1505.7949 1750.0814 2998.4452 3053.4546 3071.3197 3074.7554 3085.1426 3101.2041 3116.5447 3127.1996 3150.6329 3162.0445 3180.8690 Zero-point correction (Hartree): 0.184721 TS.3-ONO2-2-hexoxyl.16Hshift.c.SSmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26481022 Electronic state : 2-A Cartesian coordinates (Angs): O -1.380694 1.438002 -0.985276 H -2.141580 0.417197 -1.115904 C -2.723870 -0.668102 -0.972501 C -2.437442 -1.079690 0.448180 C -0.938644 -1.263388 0.731945 C -0.022166 -0.331129 -0.057027 C -0.382110 1.166050 -0.040084 H -2.300728 -1.315683 -1.738359 H -3.762645 -0.423139 -1.177413 H -2.952858 -2.013711 0.684027 H -2.857213 -0.327280 1.114768 H -0.635540 -2.282255 0.488202 H -0.744797 -1.124070 1.795931 C -0.700353 1.700397 1.347192 H 0.504668 1.684175 -0.426346 O 1.263046 -0.524443 0.574765 H 0.049473 -0.641892 -1.097067 N 2.372553 -0.239886 -0.203638 O 2.195087 0.071003 -1.347250 O 3.396702 -0.355339 0.392166 H -1.615118 1.264152 1.743485 H -0.834657 2.778988 1.296922 H 0.117495 1.484112 2.035756 Rotational constants (GHz): 1.8391400 0.6881500 0.6489200 Vibrational harmonic frequencies (cm-1): i1560.0158 67.1594 78.7335 101.5046 111.7977 206.6122 211.6520 237.9324 262.8418 292.4465 369.7598 385.4103 419.6471 462.9505 496.3622 596.4239 623.0635 723.7174 738.5639 784.5388 820.2237 841.1474 898.1900 912.1873 950.7633 962.1898 998.7959 1045.0965 1073.8701 1094.6118 1124.9604 1151.2391 1167.3404 1205.1696 1229.6492 1261.7096 1276.9117 1318.0130 1346.5047 1353.8048 1375.6145 1382.0435 1393.1565 1416.6690 1428.1732 1440.1861 1464.5555 1480.6557 1495.0155 1498.7949 1510.0340 1758.8698 3018.4803 3060.5611 3074.1411 3078.1092 3097.0874 3107.4290 3120.6896 3136.7708 3147.2413 3163.3465 3179.8450 Zero-point correction (Hartree): 0.184602 TS.3-ONO2-2-hexoxyl.16Hshift.c.SSpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25681770 Electronic state : 2-A Cartesian coordinates (Angs): O -1.812198 1.335753 -0.961567 H -2.493587 0.287711 -0.687968 C -2.876431 -0.839987 -0.330427 C -1.991079 -1.241802 0.821742 C -0.493018 -1.292321 0.468174 C -0.080763 -0.257935 -0.575695 C -0.537666 1.208257 -0.373482 H -2.776239 -1.450334 -1.226485 H -3.918601 -0.679275 -0.067243 H -2.289933 -2.224669 1.194395 H -2.158736 -0.547409 1.643351 H -0.248860 -2.269431 0.047655 H 0.091662 -1.173236 1.376637 C -0.507651 1.793194 1.032823 H 0.112577 1.807256 -1.024623 O 1.313293 -0.398298 -0.957926 H -0.525719 -0.536447 -1.530296 N 2.285930 -0.177993 -0.010495 O 1.946450 0.218183 1.070269 O 3.384165 -0.410645 -0.407016 H -0.899151 1.102654 1.776831 H -1.129303 2.686674 1.032547 H 0.500339 2.066092 1.329770 Rotational constants (GHz): 1.8862900 0.7295700 0.6613900 Vibrational harmonic frequencies (cm-1): i1567.2334 60.9115 64.6166 90.6677 102.2313 190.2179 218.1527 231.0011 283.2852 328.5845 348.1352 395.8593 432.8755 479.4414 494.7051 583.4464 628.9719 702.8550 751.2104 772.3306 821.5886 853.5335 899.4004 920.3159 946.8023 958.6629 998.6739 1043.5347 1070.7501 1085.8035 1119.3344 1134.8756 1168.6298 1195.9473 1233.2216 1263.5088 1275.3216 1293.6981 1346.1308 1356.9259 1380.5829 1390.1805 1404.2420 1423.7117 1435.2807 1438.5432 1465.1008 1483.2133 1494.7193 1505.3325 1511.7409 1753.1205 3012.3227 3059.1178 3076.8151 3090.6537 3096.9951 3110.3971 3118.1648 3149.3954 3162.7514 3178.2022 3181.3613 Zero-point correction (Hartree): 0.184687 TS.3-ONO2-2-hexoxyl.16Hshift.c.SStt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26454744 Electronic state : 2-A Cartesian coordinates (Angs): O -1.995680 0.891607 -1.221267 H -2.321736 -0.329213 -0.967522 C -2.411435 -1.464596 -0.492917 C -1.841889 -1.359282 0.897981 C -0.370190 -0.914192 0.913287 C 0.025358 0.041672 -0.210071 C -0.891380 1.257041 -0.438442 H -1.846986 -2.096164 -1.176835 H -3.477536 -1.671651 -0.535965 H -1.920988 -2.320399 1.411263 H -2.453992 -0.661378 1.468107 H 0.275939 -1.788122 0.834390 H -0.142410 -0.429920 1.863931 C -1.271914 1.994381 0.834820 H -0.311311 1.933355 -1.078910 O 1.308677 0.633368 0.107663 H 0.115698 -0.478208 -1.161616 N 2.412454 -0.162666 -0.125124 O 3.432816 0.344106 0.220120 O 2.238040 -1.232603 -0.638166 H -1.890598 1.377308 1.483335 H -1.837561 2.887728 0.578070 H -0.377823 2.293361 1.382868 Rotational constants (GHz): 1.7444300 0.7196600 0.6121500 Vibrational harmonic frequencies (cm-1): i1495.8239 69.4188 84.2224 89.5467 109.2074 197.7280 207.3206 235.9245 274.5453 293.5864 348.5180 394.8549 425.9334 460.8029 487.5664 588.2011 628.2681 727.8337 742.7202 783.4382 819.2674 844.8983 904.4896 914.4716 954.2794 968.9507 1001.3157 1037.3858 1075.8265 1095.4731 1123.1662 1150.4265 1170.3360 1202.3184 1235.3430 1265.8352 1275.4809 1308.4847 1339.6079 1361.1295 1375.0017 1386.6960 1394.5164 1418.1559 1430.8345 1438.4002 1462.9917 1481.6922 1495.7292 1499.2014 1510.3585 1755.5390 3015.0615 3061.9248 3074.8145 3081.7478 3095.8622 3107.8859 3125.1262 3136.4967 3148.4514 3162.0757 3178.3169 Zero-point correction (Hartree): 0.184611 ################################################################################# 2-ONO2-2,3-diMe-3-butoxy (CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-23diMe-3-butoxyl.ppm 3.975e+42 0.00 0.00 7.950e+42 35.8 2-ONO2-23diMe-3-butoxyl.mtt 5.119e+42 0.21 0.21 7.157e+42 32.3 2-ONO2-23diMe-3-butoxyl.pmt 2.032e+42 0.19 0.19 2.926e+42 13.2 2-ONO2-23diMe-3-butoxyl.tmt 4.023e+42 0.96 0.96 1.600e+42 7.21 2-ONO2-23diMe-3-butoxyl.mpp 3.770e+42 1.10 1.10 1.180e+42 5.32 2-ONO2-23diMe-3-butoxyl.tpp 4.269e+42 1.25 1.25 1.033e+42 4.65 2-ONO2-23diMe-3-butoxyl.ppp 3.421e+42 2.10 2.10 1.984e+41 0.894 2-ONO2-23diMe-3-butoxyl.mtp 1.087e+43 2.56 2.56 1.434e+41 0.646 2-ONO2-23diMe-3-butoxyl.ppt 2.675e+42 4.46 4.46 2.847e+39 0.0128 Total 2.219e+43 100 2-ONO2-23diMe-3-butoxyl.mpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29135638 Electronic state : 2-A Cartesian coordinates (Angs): C -1.076310 -0.578335 -0.245047 C -0.392148 0.727144 0.262107 O -0.219161 -1.239111 -1.094911 C -1.272632 -1.597223 0.901933 C -2.410486 -0.312823 -0.944086 O 0.887846 0.345970 0.849198 C -0.280344 1.769140 -0.844964 C -1.088967 1.335042 1.471655 N 1.914618 -0.115688 0.023159 O 2.121956 0.466876 -0.997493 O 2.521308 -1.018421 0.506996 H -2.065586 -1.235903 1.554883 H -0.352490 -1.722583 1.466821 H -1.574545 -2.553133 0.480358 H -2.259592 0.261986 -1.855554 H -3.099816 0.227007 -0.296120 H -2.859382 -1.267366 -1.212120 H -1.251382 2.250266 -0.960119 H 0.014852 1.336454 -1.796474 H 0.448773 2.526645 -0.565554 H -1.027408 0.675918 2.334290 H -2.135089 1.530205 1.243328 H -0.610932 2.280140 1.724246 Rotational constants (GHz): 1.6113900 0.9605900 0.8762400 Vibrational harmonic frequencies (cm-1): 42.4580 85.2034 114.6872 203.7496 218.4454 240.9101 259.3426 273.9810 285.8825 327.4227 350.4258 358.1479 360.6431 378.0045 397.2562 442.5746 495.4815 538.6479 597.7763 704.4211 740.0151 817.4602 887.7713 907.8283 914.5977 944.1096 955.6445 964.7538 972.0357 1008.3687 1030.0049 1133.1857 1163.6583 1191.2927 1230.2853 1261.1706 1279.6375 1380.3755 1401.4137 1408.8088 1412.4858 1428.6482 1474.2833 1481.5226 1487.7371 1490.8498 1499.9227 1506.7053 1514.4252 1521.3254 1762.2916 3076.5448 3078.7559 3079.7009 3084.9562 3150.1550 3153.1794 3156.5734 3160.5761 3161.4041 3170.0580 3176.7202 3177.4736 Zero-point correction (Hartree): 0.187890 2-ONO2-23diMe-3-butoxyl.mtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29024191 Electronic state : 2-A Cartesian coordinates (Angs): C -1.562998 -0.264975 0.000077 C -0.184852 0.528577 -0.000003 O -2.509620 0.746547 -0.000093 C -1.719427 -1.119746 -1.259303 C -1.719466 -1.119348 1.259721 O 0.743233 -0.602309 -0.000121 C -0.039463 1.362095 -1.265891 C -0.039293 1.362004 1.265931 N 2.097242 -0.354992 -0.000134 O 2.474282 0.782688 -0.000041 O 2.746094 -1.354396 -0.000232 H -0.926701 -1.862356 -1.325701 H -1.718689 -0.501027 -2.152858 H -2.675879 -1.638296 -1.208847 H -1.718652 -0.500356 2.153088 H -0.926794 -1.861997 1.326324 H -2.675959 -1.637841 1.209449 H -0.953209 1.934307 -1.417329 H 0.117222 0.725472 -2.134217 H 0.797194 2.047871 -1.181070 H 0.117697 0.725314 2.134156 H -0.953092 1.934055 1.417649 H 0.797238 2.047918 1.180989 Rotational constants (GHz): 1.8562300 0.8100100 0.7439100 Vibrational harmonic frequencies (cm-1): 45.4229 57.9589 77.2945 154.4655 180.2117 210.3065 236.9877 254.4685 297.1214 322.1219 333.8937 353.4329 360.5974 400.7610 429.1465 464.6810 501.5493 576.6448 587.3860 716.5542 776.9387 817.5913 849.3165 865.3723 942.4004 951.3959 960.9528 990.8822 1007.1049 1023.6625 1057.7476 1138.5708 1190.4826 1212.5165 1221.8686 1274.5615 1360.4724 1397.0337 1408.2620 1413.3706 1426.9596 1480.7157 1482.6025 1490.6049 1498.5041 1501.9957 1505.0472 1509.8147 1532.6255 1710.8045 1750.4351 3080.4498 3083.0690 3090.8515 3091.7422 3149.9113 3154.9429 3160.7399 3164.5557 3174.6134 3175.6795 3184.1485 3187.1032 Zero-point correction (Hartree): 0.189109 2-ONO2-23diMe-3-butoxyl.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29243817 Electronic state : 2-A Cartesian coordinates (Angs): C -1.513915 -0.314654 -0.120976 C -0.184605 0.496216 0.045736 O -1.636151 -0.775348 -1.410708 C -1.546457 -1.604088 0.732028 C -2.742993 0.533983 0.234569 O 0.800468 -0.589339 0.020043 C -0.005308 1.426149 -1.148376 C -0.122652 1.232718 1.374748 N 2.141685 -0.296184 -0.001151 O 2.824979 -1.271370 -0.057649 O 2.486639 0.852573 0.044174 H -1.315575 -1.356020 1.766682 H -0.821584 -2.326739 0.371738 H -2.544883 -2.030747 0.679385 H -2.739438 1.491670 -0.282642 H -2.787104 0.714112 1.306979 H -3.630833 -0.016890 -0.066983 H -0.937696 1.957210 -1.333486 H 0.230677 0.846924 -2.038365 H 0.775935 2.157264 -0.970733 H -0.341748 0.569877 2.210660 H -0.851477 2.041447 1.371218 H 0.860020 1.671104 1.520351 Rotational constants (GHz): 1.9094000 0.8028100 0.7256500 Vibrational harmonic frequencies (cm-1): 55.2725 97.0852 104.5523 154.4721 207.4790 215.6367 225.1650 256.0195 271.9273 312.8419 327.8957 346.0829 367.5259 379.5325 398.7462 410.4601 495.8894 534.0039 593.2394 715.6223 776.3062 821.0087 862.2206 903.8547 927.8721 942.7352 957.6235 969.0978 974.2286 1007.0094 1029.5816 1110.5473 1160.3775 1194.4352 1211.4893 1255.6533 1291.0805 1379.7005 1396.6951 1405.8010 1409.9342 1427.6456 1472.2277 1484.2198 1489.0229 1492.8082 1501.7117 1510.3973 1513.5598 1523.9136 1744.8305 3080.6991 3082.9535 3089.4545 3093.8604 3153.4524 3156.0119 3163.5673 3165.2551 3168.2651 3179.3951 3188.3778 3190.6857 Zero-point correction (Hartree): 0.187559 2-ONO2-23diMe-3-butoxyl.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29325269 Electronic state : 2-A Cartesian coordinates (Angs): C -1.101748 -0.588376 -0.033043 C -0.335117 0.775046 0.040633 O -0.946478 -1.329013 1.117330 C -2.630501 -0.339163 -0.029366 C -0.725533 -1.402357 -1.272078 O 0.998332 0.668806 -0.569430 C -0.944353 1.825774 -0.882084 C -0.226395 1.316312 1.455446 N 1.928759 -0.178347 -0.015552 O 3.005413 -0.077250 -0.517862 O 1.579784 -0.913790 0.865221 H -2.931659 0.076575 -0.988632 H -2.921642 0.335003 0.773071 H -3.134968 -1.292323 0.112542 H 0.284517 -1.795838 -1.183929 H -0.789445 -0.802682 -2.179135 H -1.408254 -2.245856 -1.357117 H -1.903588 2.153989 -0.489473 H -1.084176 1.441153 -1.891022 H -0.278943 2.685165 -0.931077 H 0.282328 0.625549 2.118216 H -1.227391 1.482974 1.851443 H 0.297384 2.271280 1.434871 Rotational constants (GHz): 1.6912700 0.9402300 0.8443500 Vibrational harmonic frequencies (cm-1): 57.6715 112.5666 133.9236 197.5124 224.3778 231.2010 269.8265 283.8372 290.4805 317.5946 339.0320 355.0542 371.2504 380.1459 395.6390 454.9973 501.1470 528.5593 605.2475 709.0543 765.2620 822.9362 887.9118 914.0997 923.6761 950.7255 952.9182 963.2491 984.5500 1023.1660 1033.1378 1136.6656 1180.0715 1184.9274 1226.4968 1270.8654 1279.4939 1385.8364 1400.4633 1406.4316 1414.4293 1429.4468 1469.9209 1483.0067 1489.5546 1491.5943 1496.8226 1505.9987 1516.1911 1522.2337 1745.2223 3079.0497 3080.2281 3082.7829 3086.8967 3147.9224 3153.5816 3159.1307 3163.3776 3165.6643 3169.0094 3170.6628 3199.4235 Zero-point correction (Hartree): 0.188346 2-ONO2-23diMe-3-butoxyl.ppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.45610314 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.35098594 T1 diagnostic: 0.018738 E(MP2/Aug-CC-pVTZ) (Hartree): -590.30155954 E(MP3/Aug-CC-pVTZ) (Hartree): -590.33403848 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.30662015 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.33762849 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.10906406 E(UHF/Aug-CC-pVTZ) (Hartree): -588.10301882 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29309004 Electronic state : 2-A Cartesian coordinates (Angs): C 1.491327 -0.358411 -0.078669 C 0.186536 0.496175 0.052691 O 1.504143 -1.009895 -1.291388 C 2.750504 0.532031 -0.157950 C 1.646232 -1.367618 1.062879 O -0.799164 -0.570564 -0.174104 C 0.034149 1.096499 1.445015 C 0.098300 1.533918 -1.052081 N -2.138384 -0.293852 -0.063150 O -2.825298 -1.248445 -0.256412 O -2.478441 0.825584 0.207627 H 2.793891 1.188351 0.709078 H 2.751947 1.130642 -1.064959 H 3.627717 -0.109989 -0.158588 H 0.754167 -1.983235 1.155045 H 1.827150 -0.858824 2.008516 H 2.495334 -2.010780 0.842322 H 0.979204 1.537541 1.758012 H -0.238867 0.329984 2.168561 H -0.723308 1.873111 1.456922 H 0.334000 1.083009 -2.013994 H 0.808804 2.334324 -0.848770 H -0.893564 1.973818 -1.087189 Rotational constants (GHz): 1.9122600 0.7996500 0.7346900 Vibrational harmonic frequencies (cm-1): 57.4489 100.3171 118.0284 151.1298 194.8947 217.4589 253.3500 260.0782 294.1626 306.8759 333.8380 352.3848 375.2147 376.2654 403.0112 436.0910 499.7706 527.6266 591.4654 712.2026 776.0383 820.6433 864.8427 909.3808 934.3401 947.1689 960.8523 968.1020 995.7076 1002.4269 1024.3741 1129.7750 1169.4235 1191.9809 1214.8201 1263.7813 1289.2336 1381.7447 1396.9058 1402.7763 1409.4950 1426.7732 1473.2600 1484.2351 1488.2019 1498.0010 1503.1481 1505.4887 1518.4695 1525.7633 1744.4575 3079.5487 3083.2306 3084.6140 3090.8764 3152.3536 3156.6240 3158.3549 3166.3295 3169.2863 3175.8684 3182.8551 3183.6474 Zero-point correction (Hartree): 0.187873 2-ONO2-23diMe-3-butoxyl.ppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28997490 Electronic state : 2-A Cartesian coordinates (Angs): C 1.250063 -0.512940 -0.184629 C 0.330227 0.719446 0.067416 O 1.528655 -0.632349 -1.527285 C 2.561145 -0.399344 0.605817 C 0.588276 -1.866085 0.152355 O -0.951169 0.514560 -0.624941 C 0.190308 1.099116 1.536681 C 0.849406 1.920382 -0.719084 N -1.999812 -0.150790 -0.035579 O -1.873775 -0.577492 1.078756 O -2.954949 -0.215911 -0.745740 H 2.374474 -0.463474 1.676267 H 3.075631 0.536054 0.393678 H 3.209668 -1.221036 0.310360 H -0.274304 -2.050214 -0.483664 H 0.274909 -1.866940 1.193612 H 1.316995 -2.656102 -0.012066 H 1.087386 1.643996 1.827943 H 0.066266 0.247180 2.196534 H -0.662162 1.764267 1.666387 H 0.843106 1.705144 -1.784377 H 1.864842 2.159627 -0.410248 H 0.215224 2.783126 -0.523028 Rotational constants (GHz): 1.7020600 0.8744000 0.8215300 Vibrational harmonic frequencies (cm-1): 45.2157 74.1133 132.5713 212.4578 234.9485 257.6628 265.9027 269.3933 306.9611 316.4802 340.0045 347.3375 361.1232 382.8836 403.7736 419.2260 496.1132 540.7612 597.2277 716.9474 765.1761 817.8775 882.7461 908.2237 928.9533 937.7605 960.6567 966.7836 986.2913 995.9891 1033.2085 1116.9225 1163.1196 1187.1237 1209.3916 1263.5730 1292.1752 1380.4331 1400.9136 1404.6114 1408.8477 1430.7410 1466.3449 1482.8067 1492.9409 1494.1320 1498.4615 1504.9886 1522.2083 1524.9559 1744.5540 3079.4585 3081.9869 3085.8293 3087.5784 3147.0089 3155.9419 3162.6910 3163.6110 3168.6416 3175.0138 3176.6307 3187.4150 Zero-point correction (Hartree): 0.188099 2-ONO2-23diMe-3-butoxyl.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.28647768 Electronic state : 2-A Cartesian coordinates (Angs): C 1.084265 -0.547999 -0.196868 C 0.314150 0.787450 0.198504 O 0.426848 -1.213080 -1.195763 C 2.475577 -0.250674 -0.815712 C 1.340186 -1.510048 0.978238 O -1.028438 0.805534 -0.383693 C 0.244724 1.041348 1.697314 C 0.870603 2.029056 -0.494235 N -1.910571 -0.202779 -0.099957 O -2.942857 -0.097937 -0.683456 O -1.579902 -1.049896 0.684986 H 3.074450 0.304644 -0.094911 H 2.396407 0.319596 -1.736151 H 2.963709 -1.198095 -1.026856 H 0.417105 -1.806578 1.461685 H 1.999150 -1.044731 1.710129 H 1.830035 -2.397005 0.582674 H 1.254400 1.193364 2.079986 H -0.211539 0.221144 2.241421 H -0.325106 1.951596 1.879202 H 0.873357 1.903477 -1.574786 H 1.880764 2.239067 -0.151521 H 0.239031 2.881220 -0.251213 Rotational constants (GHz): 1.6243100 0.9554000 0.8509600 Vibrational harmonic frequencies (cm-1): 56.1350 68.7074 121.1711 197.9994 231.1094 269.3416 294.9184 302.2122 317.6371 327.3038 351.9177 360.9588 371.7699 382.9756 401.3710 434.4607 473.4043 550.1255 598.6362 702.1762 769.9487 818.9274 904.4939 922.5771 928.9719 945.1909 947.3357 959.1945 980.2680 1000.8787 1032.2945 1095.3161 1147.7391 1191.6381 1208.6481 1254.7472 1275.1708 1374.9843 1402.7384 1405.0424 1411.8320 1427.7516 1468.5650 1483.6324 1487.2523 1490.6694 1509.3563 1511.8521 1515.8418 1540.0500 1749.5997 3076.1396 3080.2254 3086.1559 3089.5992 3141.2398 3156.2439 3159.2994 3163.9279 3174.6408 3185.8824 3188.7771 3208.2375 Zero-point correction (Hartree): 0.188375 2-ONO2-23diMe-3-butoxyl.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29158861 Electronic state : 2-A Cartesian coordinates (Angs): C -1.210578 -0.487650 -0.182121 C -0.325757 0.775940 0.126467 O -2.519153 -0.067812 -0.293632 C -0.761685 -1.208532 -1.454213 C -1.346855 -1.509169 0.976047 O 1.007742 0.684611 -0.489080 C -0.869532 1.964345 -0.665045 C -0.235078 1.140377 1.596588 N 1.936568 -0.203880 -0.019166 O 2.996773 -0.097122 -0.552457 O 1.610494 -0.980994 0.837494 H 0.185101 -1.723601 -1.298941 H -0.647246 -0.511553 -2.282573 H -1.519937 -1.943373 -1.716205 H -1.753178 -1.036434 1.866456 H -0.373684 -1.933097 1.198247 H -2.025547 -2.296678 0.656961 H -1.841176 2.247147 -0.271470 H -0.975752 1.716735 -1.720159 H -0.182807 2.803134 -0.572347 H 0.207284 0.355848 2.201556 H -1.245255 1.332897 1.957990 H 0.346277 2.054806 1.709720 Rotational constants (GHz): 1.6577200 0.9133700 0.8305600 Vibrational harmonic frequencies (cm-1): 51.1290 71.4494 127.0409 184.5033 217.7853 231.7522 257.7841 273.4440 293.7506 314.8538 327.3086 352.3916 371.6993 378.2872 397.7044 425.7088 499.5538 519.0777 611.1403 710.3061 764.8385 822.3958 873.4600 893.0547 923.7440 947.0315 955.6303 981.0078 993.4084 1002.3679 1027.9883 1131.2946 1161.1288 1179.0440 1231.6875 1262.4483 1273.2865 1380.0139 1399.0519 1406.0471 1409.4019 1423.6775 1477.0370 1483.7223 1486.0204 1489.8848 1501.2339 1507.3377 1509.9165 1525.3015 1744.2896 3077.3715 3078.0126 3085.9199 3094.8829 3144.1998 3154.7739 3158.4381 3161.1229 3169.4457 3181.8322 3186.6952 3200.7169 Zero-point correction (Hartree): 0.187896 2-ONO2-23diMe-3-butoxyl.tpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.29121654 Electronic state : 2-A Cartesian coordinates (Angs): C 1.247676 -0.536101 0.036447 C 0.344540 0.736384 0.056376 O 2.419356 -0.248236 0.695774 C 0.604806 -1.779953 0.661627 C 1.698991 -0.894163 -1.399036 O -0.888084 0.464454 -0.699231 C 0.131302 1.264377 1.469890 C 0.946363 1.852891 -0.789673 N -1.981562 -0.146856 -0.126732 O -1.967544 -0.397387 1.044314 O -2.851900 -0.349480 -0.916832 H -0.232086 -2.125719 0.056133 H 0.249718 -1.588323 1.670073 H 1.357360 -2.564867 0.694716 H 2.374523 -0.143166 -1.799750 H 0.813725 -0.958178 -2.030927 H 2.208025 -1.854034 -1.383207 H 1.046842 1.777730 1.759175 H -0.080582 0.491596 2.198995 H -0.684854 1.985382 1.478230 H 0.904694 1.615378 -1.849782 H 1.982983 2.001401 -0.492019 H 0.393896 2.775370 -0.620502 Rotational constants (GHz): 1.6700700 0.8741100 0.8285300 Vibrational harmonic frequencies (cm-1): 35.7490 75.8586 130.4519 221.2765 233.0751 261.7771 266.7507 288.2873 292.6458 309.0997 322.8186 342.3073 353.9481 386.1205 407.8438 428.6533 475.1038 514.6963 617.0769 719.7356 764.3892 816.4759 865.5739 908.1160 921.7606 941.6371 965.6293 975.0467 991.9477 997.7514 1024.6350 1107.7753 1164.3329 1171.6120 1223.0873 1255.8604 1291.0825 1377.1762 1400.7531 1405.3213 1409.6311 1425.2501 1475.5891 1483.2628 1488.0346 1492.5376 1504.6835 1507.5669 1515.7512 1527.4600 1747.8479 3079.7096 3081.3297 3082.8745 3087.7543 3151.9608 3155.7771 3158.1261 3165.0640 3169.5275 3176.8663 3178.6612 3201.0924 Zero-point correction (Hartree): 0.187993 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- 2-ONO2-23diMe-3-butoxyl_ts1.mtp 2.563e+43 0.00 0.00 5.126e+43 96.3 2-ONO2-23diMe-3-butoxyl_ts1.ppt 3.588e+42 1.14 1.14 1.055e+42 1.98 2-ONO2-23diMe-3-butoxyl_ts1.mpp 4.951e+42 1.68 1.68 5.833e+41 1.1 2-ONO2-23diMe-3-butoxyl_ts1.ttm 6.993e+42 2.52 2.52 1.992e+41 0.374 2-ONO2-23diMe-3-butoxyl_ts1.mmp 6.151e+42 2.74 2.74 1.210e+41 0.227 2-ONO2-23diMe-3-butoxyl_ts1.tpp 5.000e+42 4.06 4.06 1.058e+40 0.0199 2-ONO2-23diMe-3-butoxyl_ts1.pmm 4.128e+42 5.02 5.02 1.728e+39 0.00325 Total 5.323e+43 100 2-ONO2-23diMe-3-butoxyl_ts1.mmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27571404 Electronic state : 2-A Cartesian coordinates (Angs): C -1.445798 -0.620796 -0.212943 C -0.212221 0.890372 0.153665 O -2.494031 0.081104 -0.353902 C -0.823470 -1.207292 -1.475294 C -1.417320 -1.541907 0.998776 O 1.026117 0.676614 -0.501989 C -0.783633 2.061765 -0.601764 C -0.171682 1.079304 1.644013 N 1.953150 -0.248307 -0.031623 O 1.626296 -0.987547 0.849384 O 2.986354 -0.182116 -0.614569 H 0.136731 -1.682151 -1.282319 H -0.716903 -0.450001 -2.248173 H -1.509956 -1.973265 -1.838796 H -1.858095 -1.044557 1.859045 H -0.426818 -1.912575 1.239104 H -2.051732 -2.394318 0.747077 H -1.755115 2.316910 -0.191818 H -0.901875 1.828408 -1.656928 H -0.099956 2.906643 -0.500609 H 0.182812 0.215444 2.191908 H -1.181241 1.322218 1.969649 H 0.476952 1.932265 1.863103 Rotational constants (GHz): 1.5780400 0.8922800 0.8071400 Vibrational harmonic frequencies (cm-1): i473.5117 43.7386 70.5481 120.6739 183.3954 226.2921 237.1319 245.4199 254.7856 272.5924 286.9223 297.9440 317.6488 375.7035 377.3344 393.1893 430.6129 489.4458 510.0972 586.8639 758.3772 791.7782 809.8972 867.8046 914.0019 927.8514 957.3646 969.5671 992.1225 1009.6703 1025.0087 1067.6160 1133.2909 1206.1403 1215.3020 1270.1141 1382.6753 1394.2065 1400.0515 1406.7015 1418.8295 1432.1113 1467.4548 1472.5764 1476.9253 1480.9751 1494.2339 1495.1537 1511.0351 1520.0418 1770.4702 3054.7361 3069.8341 3071.4552 3073.2979 3140.5576 3142.4424 3147.5210 3153.6602 3170.3065 3192.9414 3202.1182 3210.1160 Zero-point correction (Hartree): 0.185417 2-ONO2-23diMe-3-butoxyl_ts1.mpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27761095 Electronic state : 2-A Cartesian coordinates (Angs): C -1.413215 -0.712936 -0.216923 C -0.269033 0.873431 0.108556 O -2.304355 -0.123932 -0.889796 C -0.473255 -1.665645 -0.946622 C -1.752021 -1.170655 1.196145 O 0.858749 0.380697 0.798213 C -0.113126 1.565935 -1.216866 C -1.015347 1.686424 1.130588 N 1.970801 -0.157870 0.132770 O 2.112934 0.070851 -1.027755 O 2.661653 -0.779962 0.873363 H 0.344169 -2.009046 -0.312964 H -0.087470 -1.232004 -1.864556 H -1.067208 -2.541826 -1.211873 H -2.494887 -0.514759 1.641302 H -0.869380 -1.236271 1.831267 H -2.183535 -2.170177 1.115909 H -1.059386 2.062368 -1.416877 H 0.105799 0.899180 -2.040878 H 0.682052 2.310298 -1.147186 H -0.995857 1.218686 2.110829 H -2.043325 1.809679 0.797974 H -0.542445 2.668395 1.206197 Rotational constants (GHz): 1.5671600 0.8822200 0.8216400 Vibrational harmonic frequencies (cm-1): i419.9339 41.7704 74.4220 114.6941 227.4533 238.4573 245.7844 251.0027 269.1271 280.7984 295.0552 304.3520 330.2600 357.5795 386.5597 401.1666 417.3481 489.3370 504.5143 585.6662 755.3855 792.2816 804.1585 855.4487 910.2347 916.1704 960.8323 972.9110 989.7922 1016.3861 1028.3742 1067.5756 1127.8165 1210.7926 1215.6179 1273.4628 1383.2870 1392.1848 1399.5867 1406.4954 1419.7766 1454.5284 1465.4314 1476.5769 1480.1819 1482.9716 1496.0731 1499.5475 1508.4963 1532.7409 1778.0527 3061.9796 3065.3803 3070.8591 3075.8691 3130.4350 3135.0705 3143.5402 3158.5271 3175.4848 3181.0389 3184.1449 3209.0188 Zero-point correction (Hartree): 0.185625 2-ONO2-23diMe-3-butoxyl_ts1.mtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.44089602 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.33197242 T1 diagnostic: 0.024891 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27759808 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30624055 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.29481069 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31860101 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.09038564 E(UHF/Aug-CC-pVTZ) (Hartree): -588.07010720 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27937734 Electronic state : 2-A Cartesian coordinates (Angs): C 1.801809 -0.287709 0.000011 C 0.060817 0.608945 -0.000006 O 2.517790 0.760977 0.000003 C 1.769425 -1.115247 1.279051 C 1.769438 -1.115274 -1.279012 O -0.745862 -0.562263 0.000000 C 0.001045 1.388918 1.279076 C 0.001058 1.388895 -1.279103 N -2.138916 -0.392989 -0.000006 O -2.565531 0.723847 -0.000017 O -2.721305 -1.427271 0.000000 H 0.894572 -1.758827 1.335753 H 1.826987 -0.468900 2.150496 H 2.658385 -1.748178 1.270177 H 1.827007 -0.468945 -2.150470 H 0.894586 -1.758856 -1.335709 H 2.658398 -1.748204 -1.270116 H 0.901562 1.991934 1.368633 H -0.077039 0.727736 2.139033 H -0.869451 2.045049 1.265524 H -0.077012 0.727698 -2.139049 H 0.901572 1.991914 -1.368659 H -0.869443 2.045021 -1.265573 Rotational constants (GHz): 1.8065500 0.7790000 0.7151700 Vibrational harmonic frequencies (cm-1): i525.7806 31.1987 51.1392 83.8980 142.0935 167.1721 200.4544 236.9048 241.4179 283.6584 292.0222 304.8181 308.0973 349.9167 358.7501 407.3450 462.8798 494.5877 509.7809 593.7680 723.2288 791.6801 800.1139 835.2183 885.6811 914.4452 957.5091 976.9723 1001.3102 1003.6256 1014.7139 1075.4198 1137.7204 1213.0785 1222.3458 1264.5297 1383.5122 1392.1094 1401.3819 1407.1156 1412.3550 1428.7239 1472.2313 1475.0232 1482.1787 1493.7421 1495.6146 1496.9580 1512.0419 1518.9567 1769.0738 3071.0999 3075.2230 3076.5931 3079.9405 3142.1417 3146.1122 3148.3132 3150.6657 3172.7133 3174.5013 3182.6318 3183.6396 Zero-point correction (Hartree): 0.184719 2-ONO2-23diMe-3-butoxyl_ts1.pmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27248850 Electronic state : 2-A Cartesian coordinates (Angs): C -1.223469 -0.716752 -0.349849 C -0.216941 0.873925 0.253159 O -0.483900 -0.949274 -1.355758 C -1.216587 -1.726311 0.793963 C -2.628570 -0.179156 -0.611952 O 1.072489 0.861538 -0.323618 C -0.848770 2.063001 -0.421887 C -0.276645 0.909702 1.756227 N 1.947840 -0.195646 -0.091390 O 1.709669 -0.942283 0.810790 O 2.871418 -0.182708 -0.835290 H -1.713312 -1.343060 1.683473 H -0.215090 -2.059449 1.036136 H -1.790488 -2.584722 0.440184 H -2.646075 0.481335 -1.473080 H -3.051460 0.320830 0.259238 H -3.256973 -1.043906 -0.831484 H -1.849396 2.242879 -0.041578 H -0.875833 1.921255 -1.499485 H -0.234103 2.939099 -0.204576 H 0.155137 0.037061 2.229587 H -1.315767 1.014901 2.064766 H 0.266968 1.798657 2.089589 Rotational constants (GHz): 1.5831900 0.9195600 0.8276300 Vibrational harmonic frequencies (cm-1): i467.7214 51.3802 67.2103 129.0041 178.8867 221.7953 234.8081 260.4389 282.5825 297.2032 314.3374 333.7664 339.5656 374.5275 381.3081 406.4570 414.7625 498.8842 508.9493 589.3752 762.4133 788.4483 809.3268 872.7238 908.3252 927.0733 947.6097 970.4345 1000.8584 1003.8175 1029.9524 1067.2006 1134.9869 1204.2698 1213.1832 1263.5463 1384.1655 1393.9754 1399.3294 1410.8608 1416.6711 1437.1297 1466.0726 1474.9220 1482.6071 1486.9874 1496.7106 1503.1318 1518.2843 1524.1474 1780.2602 3051.2152 3065.3845 3068.9376 3075.4446 3128.1025 3130.6606 3140.5317 3145.5397 3182.6840 3190.1514 3209.8669 3214.4820 Zero-point correction (Hartree): 0.185825 2-ONO2-23diMe-3-butoxyl_ts1.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27820703 Electronic state : 2-A Cartesian coordinates (Angs): C -1.177633 -0.777044 -0.331440 C -0.257188 0.855111 0.312714 O -0.245816 -1.170101 -1.088227 C -1.404430 -1.548327 0.962234 C -2.443362 -0.243506 -0.989227 O 0.921441 0.350242 0.867139 C -0.183587 1.778569 -0.872633 C -1.027964 1.393499 1.486692 N 1.924645 -0.188045 0.015987 O 2.457866 -1.126033 0.504261 O 2.156046 0.393096 -0.994458 H -2.150565 -1.079241 1.600777 H -0.468403 -1.676624 1.501546 H -1.772679 -2.535261 0.678622 H -2.199731 0.280650 -1.909423 H -3.031509 0.395569 -0.332881 H -3.059280 -1.108201 -1.244517 H -1.149027 2.270549 -0.976586 H 0.063382 1.258627 -1.791264 H 0.575418 2.540141 -0.685031 H -0.959845 0.731726 2.345193 H -2.070607 1.549040 1.220707 H -0.600986 2.361892 1.761185 Rotational constants (GHz): 1.5556900 0.9402100 0.8591400 Vibrational harmonic frequencies (cm-1): i407.0299 64.6531 90.1118 118.3157 195.8826 207.8283 223.3131 232.4916 246.1363 283.6620 284.1925 324.9514 330.1462 355.7828 382.5031 389.6011 423.7064 499.6715 514.5703 588.5905 731.4759 788.3712 805.8028 860.1041 895.4204 911.0663 962.1963 964.0820 996.6797 1005.9887 1033.5320 1069.3995 1127.7355 1222.1396 1229.7877 1272.8260 1382.7836 1390.2920 1402.5832 1407.2728 1415.6869 1450.9938 1466.4763 1473.4471 1479.1759 1484.6089 1494.5969 1498.4366 1513.8158 1528.1338 1798.2284 3056.7689 3066.4359 3070.2655 3071.1797 3132.0309 3138.4409 3141.1152 3143.8356 3168.9197 3174.9783 3185.6369 3193.7267 Zero-point correction (Hartree): 0.185358 2-ONO2-23diMe-3-butoxyl_ts1.tpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27371179 Electronic state : 2-A Cartesian coordinates (Angs): C 1.389266 -0.738947 -0.241756 C 0.238265 0.856613 0.031462 O 1.598172 -0.585112 -1.476826 C 2.558195 -0.481211 0.704357 C 0.487795 -1.891241 0.181377 O -0.967487 0.558139 -0.635619 C 0.211191 1.160182 1.507243 C 0.860754 1.938944 -0.807664 N -2.011268 -0.146318 -0.028498 O -1.972547 -0.339588 1.149742 O -2.848443 -0.450544 -0.813588 H 2.266024 -0.498596 1.751824 H 3.056999 0.456189 0.468107 H 3.274344 -1.287771 0.539926 H -0.327596 -2.013844 -0.528836 H 0.104397 -1.788138 1.193847 H 1.096724 -2.796402 0.141283 H 1.142539 1.664804 1.753685 H 0.093559 0.288734 2.141008 H -0.616863 1.841834 1.713326 H 0.784928 1.696077 -1.862317 H 1.909797 2.052319 -0.547055 H 0.343662 2.879811 -0.605100 Rotational constants (GHz): 1.6181300 0.8623400 0.8041900 Vibrational harmonic frequencies (cm-1): i466.9906 43.8922 75.2054 116.7427 213.4844 235.0726 238.3117 252.6192 263.7658 267.5811 297.4393 304.5489 334.5419 356.0990 385.7177 404.6682 424.6339 494.3595 508.3410 587.2594 760.5818 789.5595 804.8387 853.1171 907.2680 920.9486 966.2283 967.0479 991.3192 1017.2902 1022.9331 1067.2283 1127.6127 1211.1152 1215.7793 1272.3099 1383.4868 1391.7886 1399.3481 1407.4127 1420.4786 1444.9611 1465.5611 1475.9936 1480.2035 1482.5811 1490.6402 1503.8373 1505.0519 1524.3525 1773.8224 3063.6573 3067.8779 3068.5386 3073.5492 3136.3221 3141.0810 3145.8613 3154.2442 3171.7159 3174.9835 3191.8235 3194.9394 Zero-point correction (Hartree): 0.185519 2-ONO2-23diMe-3-butoxyl_ts1.ttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.27538734 Electronic state : 2-A Cartesian coordinates (Angs): C -1.747137 0.441539 -0.210555 C -0.056009 -0.562476 0.060166 O -1.643096 0.571780 -1.464611 C -2.802457 -0.530917 0.305237 C -1.575338 1.686764 0.648573 O 0.806855 0.561862 -0.001041 C -0.127848 -1.167582 1.430129 C 0.054389 -1.507064 -1.098957 N 2.185679 0.319501 -0.002467 O 2.557546 -0.813687 0.105982 O 2.822059 1.315367 -0.107698 H -2.759576 -0.656240 1.384986 H -2.731462 -1.497525 -0.188683 H -3.771371 -0.098702 0.052090 H -0.853286 2.358484 0.196488 H -1.283710 1.460315 1.672405 H -2.547724 2.182206 0.681944 H -0.844390 -1.985077 1.441396 H -0.397321 -0.435280 2.188335 H 0.854072 -1.576415 1.677978 H 0.291337 -0.962832 -2.009074 H -0.896935 -2.013409 -1.248279 H 0.820101 -2.256193 -0.900933 Rotational constants (GHz): 1.8664400 0.7709800 0.6986400 Vibrational harmonic frequencies (cm-1): i531.5531 57.5744 89.3612 107.5383 136.3511 208.6197 222.3083 225.7720 251.8319 255.0280 282.7311 290.3926 311.9580 350.4472 364.9683 394.2559 464.1805 493.0540 507.5468 595.1479 728.8264 790.0598 803.3319 836.1464 896.4460 912.5921 954.0295 965.6242 989.3702 1011.2329 1015.7234 1067.1118 1129.3938 1214.8338 1215.7006 1266.2965 1384.2280 1390.3828 1400.7571 1406.2654 1419.5094 1434.9970 1464.5070 1473.3336 1478.4559 1481.6640 1490.0811 1492.5196 1502.8046 1519.1777 1767.4490 3065.7714 3070.2838 3074.6117 3083.0057 3135.0711 3139.4914 3144.5648 3153.7997 3170.5069 3173.9978 3177.7004 3191.0587 Zero-point correction (Hartree): 0.184741 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- 2-ONO2-23diMe-3-butoxyl_ts2.mtt 9.243e+42 0.00 0.00 1.849e+43 98.3 2-ONO2-23diMe-3-butoxyl_ts2.mpt 6.715e+42 2.74 2.74 1.310e+41 0.697 2-ONO2-23diMe-3-butoxyl_ts2.mmp 5.828e+42 3.15 3.15 5.664e+40 0.301 2-ONO2-23diMe-3-butoxyl_ts2.ttm 9.046e+42 3.63 3.63 3.925e+40 0.209 2-ONO2-23diMe-3-butoxyl_ts2.tmt 5.784e+42 3.57 3.57 2.786e+40 0.148 2-ONO2-23diMe-3-butoxyl_ts2.mmm 9.412e+42 4.00 4.00 2.176e+40 0.116 2-ONO2-23diMe-3-butoxyl_ts2.ptm 7.857e+42 4.25 4.25 1.208e+40 0.0642 2-ONO2-23diMe-3-butoxyl_ts2.ppm 5.047e+42 4.02 4.02 1.133e+40 0.0602 2-ONO2-23diMe-3-butoxyl_ts2.ptt 1.022e+43 4.47 4.47 1.084e+40 0.0577 2-ONO2-23diMe-3-butoxyl_ts2.ppp 9.379e+42 5.35 5.35 2.250e+39 0.012 2-ONO2-23diMe-3-butoxyl_ts2.pmp 5.948e+42 5.59 5.59 9.418e+38 0.00501 2-ONO2-23diMe-3-butoxyl_ts2.tpt 9.064e+42 6.27 6.27 4.555e+38 0.00242 Total 1.880e+43 100 2-ONO2-23diMe-3-butoxyl_ts2.mmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26340340 Electronic state : 2-A Cartesian coordinates (Angs): C 1.317794 0.486528 -0.013392 C 0.458638 -0.806622 -0.003817 O 2.263761 0.516669 0.784855 C 1.419509 1.223586 -1.342635 C 0.140176 1.941565 0.937335 O -0.789842 -0.598966 -0.741842 C 1.160371 -1.801456 -0.932614 C 0.328577 -1.421977 1.378528 N -1.883740 -0.004787 -0.147405 O -2.019528 -0.090231 1.038262 O -2.608810 0.515595 -0.940253 H 0.465513 1.290808 -1.859824 H 2.120840 0.673204 -1.971841 H 1.831683 2.214784 -1.174868 H -0.165451 1.457176 1.850919 H -0.628231 2.137669 0.200283 H 0.913494 2.688803 1.027205 H 2.195298 -1.909543 -0.613062 H 1.133940 -1.460734 -1.965127 H 0.661483 -2.767053 -0.869296 H 0.054416 -0.704843 2.142834 H 1.298258 -1.840188 1.638551 H -0.410094 -2.220844 1.357450 Rotational constants (GHz): 1.4953300 0.9331100 0.8513400 Vibrational harmonic frequencies (cm-1): i534.0204 34.4053 57.1497 116.4122 203.6345 227.8026 234.1846 253.6463 261.9855 266.0553 282.4172 291.1811 312.3972 348.7930 381.6729 407.0766 445.9387 494.4078 521.3125 611.4552 621.6041 667.9085 732.3914 756.0021 822.7650 890.5995 941.7042 954.7364 974.8891 984.4705 1003.5732 1032.5167 1064.8684 1143.0114 1173.8969 1236.8470 1280.5235 1391.6123 1400.8158 1404.2786 1422.6389 1426.2029 1448.4171 1478.2544 1480.6642 1484.0356 1491.4076 1505.1144 1516.5297 1571.7284 1747.0456 3072.8817 3078.7284 3095.7295 3113.4648 3146.3017 3158.4954 3165.4073 3169.5161 3180.2612 3202.3039 3268.7286 3296.4469 Zero-point correction (Hartree): 0.183965 2-ONO2-23diMe-3-butoxyl_ts2.mmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26470250 Electronic state : 2-A Cartesian coordinates (Angs): C -1.263360 -0.242044 -0.422887 C -0.299990 0.824393 0.185322 O -2.471369 0.026404 -0.325161 C -0.745689 -1.023852 -1.617890 C -1.412615 -1.861925 0.915386 O 1.049752 0.750627 -0.385718 C -0.746650 2.164920 -0.402941 C -0.297359 0.905153 1.699544 N 1.920648 -0.239526 -0.015284 O 1.526371 -1.115456 0.706850 O 3.005534 -0.106843 -0.488161 H 0.135178 -1.619018 -1.390493 H -0.481909 -0.308744 -2.400323 H -1.543142 -1.664564 -1.983796 H -1.880223 -1.402845 1.772952 H -0.385888 -2.174955 1.019343 H -2.060217 -2.473608 0.305764 H -1.755046 2.374850 -0.059220 H -0.746552 2.127326 -1.491361 H -0.067224 2.949366 -0.076021 H 0.092549 0.011201 2.173196 H -1.328865 1.052832 2.017930 H 0.288474 1.767118 2.017336 Rotational constants (GHz): 1.5389200 0.9178200 0.8101500 Vibrational harmonic frequencies (cm-1): i545.8285 50.8921 82.5959 125.7364 174.3837 199.2209 226.6392 243.3661 255.0932 268.4625 277.3791 303.4769 311.9401 361.2287 366.9677 398.3702 420.5602 510.2410 530.9184 610.0795 626.7190 673.0411 728.6714 763.2842 821.7488 899.3488 933.0540 952.9396 975.5410 994.9444 1007.2035 1031.2530 1058.8758 1153.3131 1179.7753 1230.7419 1275.5770 1392.2102 1396.7837 1405.3777 1417.0235 1429.8316 1440.3343 1472.5700 1481.3085 1490.3783 1491.8054 1502.5641 1521.6571 1560.8279 1745.9606 3067.5273 3079.7009 3083.0272 3126.1413 3145.9126 3147.6729 3157.2832 3181.8316 3186.2666 3193.5158 3281.2201 3304.5627 Zero-point correction (Hartree): 0.183909 2-ONO2-23diMe-3-butoxyl_ts2.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26551922 Electronic state : 2-A Cartesian coordinates (Angs): C -1.233650 -0.377553 -0.446828 C -0.341855 0.772637 0.096864 O -2.379456 -0.051425 -0.787745 C -0.551807 -1.549916 -1.136717 C -1.724439 -1.404502 1.305822 O 0.833336 0.250704 0.799618 C -0.033256 1.724610 -1.059207 C -1.030838 1.555283 1.205515 N 1.953631 -0.188614 0.126774 O 2.771328 -0.648951 0.862670 O 2.004604 -0.071239 -1.063731 H 0.210319 -2.028144 -0.525159 H -0.077762 -1.183545 -2.047558 H -1.315362 -2.274227 -1.407225 H -2.473319 -0.769872 1.753378 H -0.751972 -1.434066 1.779314 H -2.085691 -2.320913 0.864574 H -0.935399 2.309449 -1.229129 H 0.231026 1.215480 -1.978860 H 0.776669 2.397150 -0.779554 H -1.027858 1.002172 2.141135 H -2.056665 1.750794 0.901186 H -0.512823 2.499948 1.361280 Rotational constants (GHz): 1.5665200 0.8710600 0.8282300 Vibrational harmonic frequencies (cm-1): i535.4368 35.5302 75.9162 126.3132 205.1901 217.8826 219.6221 260.3580 262.8610 274.9846 293.3568 305.9068 323.3298 349.3840 387.7682 401.0697 431.5475 507.9966 524.7876 616.0049 629.1101 652.7622 731.1807 765.1010 815.7602 885.6444 934.1692 966.9352 976.7898 990.6630 1006.5814 1028.5499 1053.8836 1150.6985 1181.2940 1222.7956 1279.3906 1391.8086 1398.5536 1401.2402 1417.1463 1427.3742 1443.3610 1474.9960 1482.6623 1492.6931 1495.5103 1504.7343 1518.5375 1567.9670 1749.7287 3077.9284 3083.0631 3086.0469 3113.8683 3151.6139 3156.3777 3161.0709 3173.9690 3177.6125 3193.1304 3276.0088 3288.5635 Zero-point correction (Hartree): 0.184068 2-ONO2-23diMe-3-butoxyl_ts2.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -590.43286054 E(CCSD/Aug-CC-pVTZ) (Hartree): -590.32440655 T1 diagnostic: 0.019787 E(MP2/Aug-CC-pVTZ) (Hartree): -590.27898602 E(MP3/Aug-CC-pVTZ) (Hartree): -590.30273324 E(PMP2/Aug-CC-pVTZ) (Hartree): -590.29145529 E(PMP3/Aug-CC-pVTZ) (Hartree): -590.31133013 E(PUHF/Aug-CC-pVTZ) (Hartree): -588.07908451 E(UHF/Aug-CC-pVTZ) (Hartree): -588.06386787 E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26943646 Electronic state : 2-A Cartesian coordinates (Angs): C -1.577639 -0.021938 -0.244145 C -0.159808 0.588944 -0.003998 O -2.538639 0.706163 0.029976 C -1.706074 -1.063075 -1.346262 C -1.747445 -1.349468 1.368542 O 0.720016 -0.566799 -0.163091 C 0.057640 1.603924 -1.123046 C -0.049254 1.218228 1.374013 N 2.078362 -0.392042 -0.021609 O 2.689531 -1.406004 -0.162722 O 2.494049 0.705207 0.221027 H -1.020347 -1.896313 -1.229168 H -1.491057 -0.575798 -2.299052 H -2.734951 -1.411767 -1.368462 H -1.909564 -0.684800 2.202734 H -0.788240 -1.844288 1.303098 H -2.610816 -1.900652 1.028067 H -0.753114 2.329393 -1.074657 H 0.038211 1.121377 -2.098947 H 1.004239 2.121156 -0.999770 H 0.166423 0.462815 2.128171 H -1.005880 1.684350 1.603874 H 0.732383 1.970582 1.403233 Rotational constants (GHz): 1.7380000 0.8015200 0.7342800 Vibrational harmonic frequencies (cm-1): i524.1183 53.8612 87.6996 96.1314 150.8660 186.1310 211.2264 217.7792 237.1813 252.0412 282.8737 295.9454 317.5425 350.6133 368.3831 411.0903 441.6853 505.9053 528.9516 606.2991 626.9708 649.7900 733.2760 782.2394 819.6701 861.9751 943.1118 961.7021 963.9851 992.5218 1014.0149 1028.6895 1052.8803 1149.6530 1188.0139 1217.9668 1280.1401 1390.2193 1399.3148 1399.9523 1417.2205 1425.8690 1440.2729 1478.9539 1483.4833 1488.7540 1499.5154 1506.0258 1519.6197 1580.9899 1750.4230 3075.2046 3083.3995 3085.3603 3116.3331 3150.5985 3157.7340 3158.8304 3179.4059 3182.1941 3190.9892 3280.1977 3288.3567 Zero-point correction (Hartree): 0.183616 2-ONO2-23diMe-3-butoxyl_ts2.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26089015 Electronic state : 2-A Cartesian coordinates (Angs): C -1.090653 -0.470725 -0.500198 C -0.268545 0.708455 0.120502 O -1.661795 -0.253635 -1.576047 C -0.683531 -1.897000 -0.164437 C -2.813334 -0.423595 0.703894 O 1.063715 0.635634 -0.515808 C -0.754599 2.033271 -0.445105 C -0.199513 0.781285 1.639444 N 2.054456 -0.181036 -0.021798 O 1.815227 -0.883946 0.920897 O 3.075821 -0.077525 -0.626498 H -0.457416 -2.051324 0.885869 H 0.210930 -2.135361 -0.741967 H -1.477625 -2.565180 -0.487925 H -3.122869 0.608891 0.642168 H -2.425308 -0.765176 1.652756 H -3.404353 -1.126544 0.137281 H -1.799129 2.184322 -0.182433 H -0.671341 2.039008 -1.527228 H -0.160466 2.842115 -0.023305 H -0.132099 -0.187568 2.121761 H -1.090267 1.296585 1.995267 H 0.666056 1.373124 1.935376 Rotational constants (GHz): 1.7017400 0.8289200 0.7743000 Vibrational harmonic frequencies (cm-1): i550.6502 48.1797 70.4192 129.9851 175.6089 214.4894 231.4162 249.9878 267.4435 281.1266 285.6132 297.9046 328.5164 345.3310 380.7676 406.1765 465.2161 481.7122 561.3107 583.3984 611.0480 659.1535 717.4462 762.4617 817.4748 891.9808 932.6997 965.7263 970.9128 983.6540 1000.5232 1034.9047 1051.8851 1142.4203 1168.9379 1254.6697 1277.7244 1396.8982 1397.2331 1411.0120 1419.0601 1427.3703 1439.9158 1468.9841 1480.2780 1486.1136 1488.8930 1505.9168 1513.5006 1563.4294 1747.3273 3077.4953 3082.9726 3089.7634 3117.8721 3146.5091 3149.5386 3165.7493 3186.2868 3188.8146 3192.7760 3280.9838 3285.8077 Zero-point correction (Hartree): 0.183982 2-ONO2-23diMe-3-butoxyl_ts2.ppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26322921 Electronic state : 2-A Cartesian coordinates (Angs): C 0.950348 -0.642625 0.122305 C 0.263108 0.762634 0.035354 O 1.162718 -1.131942 1.238261 C 0.747357 -1.546068 -1.084033 C 2.985488 -0.220086 -0.207527 O -1.044474 0.607513 -0.620662 C 0.124945 1.396430 1.404337 C 0.906147 1.734695 -0.947308 N -2.000327 -0.200208 -0.038369 O -1.687622 -0.855114 0.913847 O -3.050919 -0.146428 -0.599279 H 0.815519 -1.012797 -2.029525 H -0.247881 -1.987005 -1.007630 H 1.472334 -2.354906 -1.054901 H 3.185224 0.539599 0.534118 H 3.003513 0.087194 -1.243653 H 3.374835 -1.201656 0.014286 H 1.122192 1.596787 1.794485 H -0.375209 0.737981 2.105735 H -0.413281 2.339375 1.315837 H 1.071606 1.272224 -1.918693 H 1.851625 2.097853 -0.554827 H 0.239836 2.584695 -1.082746 Rotational constants (GHz): 1.7132500 0.8650700 0.7919600 Vibrational harmonic frequencies (cm-1): i581.3826 52.8003 84.7133 130.9086 177.1739 207.9647 227.1615 234.5938 249.8155 276.0677 278.2641 304.9589 331.0528 360.7152 369.3482 382.1684 459.4267 487.4283 545.2753 596.6838 620.8350 671.5480 716.0365 765.4800 821.4758 902.1315 933.5985 947.8121 971.4541 978.3946 994.3013 1034.6187 1053.2490 1143.6056 1170.1274 1256.9417 1277.3201 1395.4376 1399.9211 1407.6379 1420.5792 1422.4853 1446.6131 1467.5030 1479.4540 1487.1730 1488.7692 1508.1887 1514.2659 1564.6769 1753.0281 3075.6178 3080.2775 3085.0978 3114.9905 3146.1137 3148.4419 3155.8976 3176.3796 3179.2404 3194.2117 3276.8211 3282.9893 Zero-point correction (Hartree): 0.183819 2-ONO2-23diMe-3-butoxyl_ts2.ppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26073903 Electronic state : 2-A Cartesian coordinates (Angs): C -0.844578 -0.663315 -0.154246 C -0.311813 0.727884 0.303051 O -0.341979 -1.136568 -1.180899 C -1.356027 -1.591367 0.932698 C -2.708766 -0.155496 -1.011859 O 1.002242 0.401358 0.875911 C -0.232833 1.736359 -0.827883 C -1.008204 1.313581 1.518603 N 1.946795 -0.159864 0.000501 O 2.266330 0.493251 -0.944327 O 2.366998 -1.210982 0.368898 H -2.174045 -1.167725 1.510359 H -0.521511 -1.790603 1.609238 H -1.664366 -2.527463 0.475355 H -2.405345 0.349318 -1.915574 H -3.167341 0.444355 -0.238370 H -3.078673 -1.162727 -1.128835 H -1.212429 2.197473 -0.952363 H 0.066797 1.269019 -1.761037 H 0.483847 2.514105 -0.572540 H -0.944997 0.642789 2.372050 H -2.054587 1.512612 1.296179 H -0.530315 2.255545 1.783183 Rotational constants (GHz): 1.5816000 0.9188200 0.8452900 Vibrational harmonic frequencies (cm-1): i523.5307 51.2085 63.4463 101.2681 157.0623 201.0135 206.3709 227.0980 242.8144 272.4121 297.3710 305.9873 331.5043 344.8909 366.5858 387.0746 465.7376 508.9766 562.4014 586.9723 608.6388 643.3863 701.1500 725.0652 816.4108 899.2683 925.3472 944.4157 964.5096 968.5589 987.8223 1030.7386 1045.8977 1142.3668 1177.0778 1275.1964 1280.5488 1388.8940 1407.0058 1408.7445 1415.1635 1425.8234 1440.6697 1474.1459 1479.0919 1487.8073 1493.4915 1506.0992 1519.9024 1579.7388 1769.8455 3065.8018 3080.8247 3085.1165 3118.9864 3142.7825 3151.4648 3157.8193 3170.3874 3178.8241 3184.1449 3280.4951 3290.8381 Zero-point correction (Hartree): 0.183439 2-ONO2-23diMe-3-butoxyl_ts2.ptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26272899 Electronic state : 2-A Cartesian coordinates (Angs): C 1.372560 0.499147 -0.297536 C 0.149632 -0.440962 0.018250 O 1.772512 0.543804 -1.464935 C 1.558253 1.711488 0.602250 C 2.990346 -0.625150 0.451353 O -0.886248 0.604189 -0.054180 C 0.000281 -1.466696 -1.089553 C 0.153362 -1.058869 1.406702 N -2.216764 0.251017 0.007835 O -2.502246 -0.908925 0.112669 O -2.944147 1.192267 -0.054552 H 1.421505 1.493123 1.657849 H 0.815789 2.452425 0.306847 H 2.548049 2.127596 0.433846 H 2.823965 -1.597567 0.011821 H 2.844612 -0.535681 1.518315 H 3.785551 -0.039510 0.016622 H 0.967470 -1.935684 -1.261128 H -0.288034 -0.980098 -2.018195 H -0.726666 -2.227955 -0.827591 H 0.391587 -0.324923 2.174167 H 0.886576 -1.861664 1.446296 H -0.818628 -1.491621 1.625493 Rotational constants (GHz): 1.9110700 0.7506900 0.6874100 Vibrational harmonic frequencies (cm-1): i546.0486 54.1493 88.2568 116.7152 146.9621 185.0465 215.3622 229.0273 236.2809 251.6472 270.5155 297.1075 328.7731 355.4203 384.6577 401.0806 473.5502 480.5425 548.7878 580.8573 605.9255 657.8779 718.9981 773.0138 818.0003 862.3385 943.7831 955.8520 961.7595 981.1165 1007.9748 1031.4148 1051.4608 1142.8126 1172.3565 1248.1981 1279.5047 1391.4548 1399.6797 1413.2634 1421.3023 1426.9403 1442.6422 1477.0864 1480.1446 1484.5825 1495.4774 1503.0775 1519.5767 1576.1013 1749.8222 3082.6857 3092.0737 3096.0754 3116.1218 3156.0993 3163.5461 3164.3883 3176.7851 3182.0807 3192.3430 3279.3474 3284.4601 Zero-point correction (Hartree): 0.183676 2-ONO2-23diMe-3-butoxyl_ts2.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26213727 Electronic state : 2-A Cartesian coordinates (Angs): C -1.356772 -0.554684 -0.185404 C -0.146617 0.419097 0.056094 O -1.582023 -0.901074 -1.348370 C -1.713205 -1.476277 0.968243 C -3.025695 0.739756 -0.052022 O 0.903128 -0.574832 -0.229157 C -0.125370 1.528542 -0.975743 C -0.041504 0.910367 1.492284 N 2.225998 -0.228059 -0.067387 O 2.968126 -1.135732 -0.276221 O 2.494270 0.897903 0.250198 H -1.963638 -0.943981 1.882438 H -0.843709 -2.106976 1.165474 H -2.541901 -2.110293 0.665293 H -2.974545 1.262285 -0.994343 H -2.834496 1.317240 0.841274 H -3.777708 -0.031074 0.021441 H -0.877728 2.271975 -0.714907 H -0.351298 1.122588 -1.959045 H 0.840624 2.023768 -0.988393 H 0.228428 0.094199 2.161235 H -1.000107 1.309556 1.816250 H 0.701061 1.696197 1.582666 Rotational constants (GHz): 1.9280600 0.7443100 0.6896400 Vibrational harmonic frequencies (cm-1): i544.1579 54.7179 89.6659 109.6040 131.6681 147.7642 208.3585 232.3787 242.1007 257.4355 268.0859 300.7664 325.0340 347.3484 372.2344 396.8457 466.1953 491.9262 548.1254 580.4207 610.9237 657.7216 719.4611 771.3605 818.7395 862.9045 942.7598 955.1843 963.4447 989.4933 992.0683 1028.7887 1051.8435 1144.3852 1174.9576 1258.3363 1276.8995 1389.0060 1396.9540 1405.3057 1414.4833 1425.5432 1442.4964 1473.0661 1482.4581 1492.7376 1503.7480 1505.1707 1516.8124 1578.8927 1748.0982 3069.3517 3086.5794 3089.9789 3120.3183 3145.9387 3158.7831 3161.2001 3179.1855 3185.0525 3186.0438 3281.2174 3289.9084 Zero-point correction (Hartree): 0.183434 2-ONO2-23diMe-3-butoxyl_ts2.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26392098 Electronic state : 2-A Cartesian coordinates (Angs): C 0.991977 -0.369475 -0.555036 C 0.337490 0.712534 0.344988 O 0.235129 -1.108124 -1.196581 C 2.371076 -0.047473 -1.107787 C 1.545220 -1.830888 0.852629 O -0.887966 0.162754 0.882310 C 1.090135 1.070998 1.619857 C 0.157127 1.981537 -0.495767 N -1.924020 -0.184251 0.008614 O -2.547635 -1.119234 0.395829 O -2.116802 0.511838 -0.940802 H 3.052877 0.355988 -0.363388 H 2.248553 0.690040 -1.903021 H 2.792832 -0.948305 -1.545844 H 0.615237 -1.914988 1.396273 H 2.379880 -1.362110 1.355222 H 1.777343 -2.635177 0.171649 H 2.128124 1.304991 1.391812 H 1.053919 0.262089 2.343950 H 0.632673 1.952598 2.066515 H -0.169305 1.769282 -1.508346 H 1.112300 2.505919 -0.527375 H -0.576240 2.628155 -0.017100 Rotational constants (GHz): 1.5362100 0.9332200 0.8536700 Vibrational harmonic frequencies (cm-1): i533.8482 43.7447 91.1578 124.3543 190.1735 197.6630 210.9685 239.5019 250.8822 277.9315 281.1433 310.4369 316.4755 355.6700 378.7976 394.5041 429.0658 519.6431 569.3214 585.7368 611.6981 649.8487 719.6948 745.7652 815.9798 898.3719 940.8785 953.2552 976.2248 982.9327 996.1730 1021.4950 1048.7327 1140.4527 1198.4472 1228.7425 1278.0559 1390.2896 1401.3168 1407.4039 1422.4564 1424.3875 1444.8886 1472.3018 1479.1787 1491.4574 1492.5316 1503.5170 1521.4636 1580.5958 1772.4362 3072.8040 3077.3040 3085.4119 3110.1627 3144.9321 3149.3612 3155.4155 3175.7100 3181.4418 3186.7859 3273.7020 3283.3386 Zero-point correction (Hartree): 0.183790 2-ONO2-23diMe-3-butoxyl_ts2.tpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.25967506 Electronic state : 2-A Cartesian coordinates (Angs): C 1.304401 -0.343510 -0.385200 C 0.350569 0.781542 0.114091 O 1.304468 -0.602762 -1.592166 C 2.579558 -0.511804 0.432975 C 0.435477 -2.185923 0.205433 O -0.941935 0.670561 -0.552092 C 0.288562 0.973774 1.622571 C 0.866623 2.066818 -0.541618 N -1.957399 -0.100691 -0.037941 O -2.901718 -0.151788 -0.761758 O -1.820620 -0.608435 1.041036 H 2.390535 -0.728697 1.481179 H 3.151951 0.416574 0.375080 H 3.174281 -1.304488 -0.012411 H -0.416488 -2.263608 -0.452327 H 0.231166 -2.025512 1.253663 H 1.282852 -2.803644 -0.049790 H 1.213317 1.456250 1.937475 H 0.168109 0.049653 2.176448 H -0.537610 1.637195 1.874091 H 0.818640 1.968313 -1.623188 H 1.897728 2.248934 -0.244486 H 0.254614 2.907876 -0.219822 Rotational constants (GHz): 1.5607000 0.9020500 0.8111400 Vibrational harmonic frequencies (cm-1): i521.1987 38.3337 53.0353 113.3648 211.3702 225.8505 241.8772 256.5552 262.4345 265.9033 281.1530 294.7208 323.8792 356.1581 373.6921 401.0478 416.7776 515.5751 563.5135 575.0638 613.4512 642.9962 730.2401 767.9250 816.4043 902.1414 941.6844 952.0301 975.8678 986.4757 999.1982 1032.6889 1053.6479 1135.0026 1178.7263 1248.2249 1264.6807 1390.2352 1400.0603 1401.4837 1415.1383 1428.1342 1443.6011 1472.7995 1484.3584 1488.3016 1492.1716 1503.6087 1517.0567 1582.9833 1747.2884 3068.0450 3079.2328 3083.3309 3121.4150 3143.0555 3146.4871 3158.6882 3174.7085 3181.0854 3190.0498 3286.0882 3289.9134 Zero-point correction (Hartree): 0.183850 2-ONO2-23diMe-3-butoxyl_ts2.ttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -591.26362852 Electronic state : 2-A Cartesian coordinates (Angs): C -1.523762 0.101495 -0.358057 C -0.166512 -0.556492 0.057299 O -1.593481 0.605332 -1.482564 C -2.770699 -0.489842 0.285646 C -1.519378 1.921779 0.714334 O 0.761852 0.554398 -0.106532 C -0.142991 -1.081141 1.481870 C 0.071656 -1.658582 -0.973508 N 2.114813 0.322856 -0.023387 O 2.500722 -0.790935 0.202280 O 2.759794 1.311257 -0.186482 H -2.765950 -0.430252 1.370816 H -2.842123 -1.542990 0.003372 H -3.636904 0.030099 -0.114061 H -0.775738 2.481796 0.171379 H -1.256272 1.600050 1.712205 H -2.551685 2.188452 0.545019 H -0.883666 -1.872433 1.586050 H -0.367807 -0.298010 2.203685 H 0.830363 -1.504023 1.712900 H 0.239045 -1.208937 -1.950088 H -0.823784 -2.277183 -1.036994 H 0.909855 -2.290290 -0.699685 Rotational constants (GHz): 1.7713500 0.8069500 0.7170900 Vibrational harmonic frequencies (cm-1): i525.1207 55.6031 84.8784 107.0732 145.9931 156.7167 216.6992 232.8470 249.3921 255.9101 270.4554 293.4467 331.4976 347.8151 365.8154 393.9567 449.8120 513.9276 553.6700 580.3157 624.9107 650.0385 724.3017 785.7459 818.9166 870.9946 945.1254 951.0735 973.6117 991.1773 1006.4774 1033.1983 1053.8529 1141.9446 1193.0113 1238.5175 1271.3085 1391.0484 1398.1367 1403.9052 1415.5848 1426.9267 1442.1370 1471.8794 1481.8734 1487.0942 1501.8304 1505.3196 1518.6555 1577.9475 1747.2850 3064.8449 3082.8650 3088.2291 3121.2081 3142.7678 3152.3484 3158.0036 3177.6523 3181.3417 3191.9084 3279.4690 3298.9808 Zero-point correction (Hartree): 0.183596 ################################################################################# 2-ONO2-3-butene-1-oxy (beta -C=C) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- 2-ONO2-3-ene-1-butoxyl.mtmgp 4.520e+41 0.00 0.00 4.520e+41 23.5 2-ONO2-3-ene-1-butoxyl.mtmhm 4.633e+41 0.30 0.30 2.801e+41 14.6 2-ONO2-3-ene-1-butoxyl.ttmgp 4.221e+41 0.28 0.28 2.647e+41 13.8 2-ONO2-3-ene-1-butoxyl.tttgm 5.894e+41 0.69 0.69 1.842e+41 9.59 2-ONO2-3-ene-1-butoxyl.ptthm 3.688e+41 0.47 0.47 1.658e+41 8.64 2-ONO2-3-ene-1-butoxyl.tpthp 3.478e+41 0.47 0.47 1.576e+41 8.21 2-ONO2-3-ene-1-butoxyl.ppmhm 3.583e+41 0.86 0.86 8.420e+40 4.38 2-ONO2-3-ene-1-butoxyl.tptgm 4.799e+41 1.10 1.10 7.523e+40 3.92 2-ONO2-3-ene-1-butoxyl.ptmgp 4.435e+41 1.26 1.26 5.326e+40 2.77 2-ONO2-3-ene-1-butoxyl.tptcc 2.251e+41 0.97 0.97 4.373e+40 2.28 2-ONO2-3-ene-1-butoxyl.mppgm 3.919e+41 1.65 1.65 2.432e+40 1.27 2-ONO2-3-ene-1-butoxyl.mppgp 3.752e+41 1.66 1.66 2.264e+40 1.18 2-ONO2-3-ene-1-butoxyl.ppmgp 3.356e+41 1.64 1.64 2.102e+40 1.09 2-ONO2-3-ene-1-butoxyl.ttpcc 2.578e+41 1.52 1.52 1.970e+40 1.03 2-ONO2-3-ene-1-butoxyl.tmtlm 4.299e+41 1.93 1.93 1.649e+40 0.859 2-ONO2-3-ene-1-butoxyl.ppmcc 2.125e+41 1.58 1.58 1.486e+40 0.774 2-ONO2-3-ene-1-butoxyl.mttlm 3.846e+41 1.95 1.95 1.421e+40 0.74 2-ONO2-3-ene-1-butoxyl.mppcc 2.732e+41 2.27 2.27 5.937e+39 0.309 2-ONO2-3-ene-1-butoxyl.tmpgm 3.995e+41 2.49 2.49 5.916e+39 0.308 2-ONO2-3-ene-1-butoxyl.mmmgm 6.390e+41 2.82 2.82 5.502e+39 0.287 2-ONO2-3-ene-1-butoxyl.tmphp 2.407e+41 2.30 2.30 4.959e+39 0.258 2-ONO2-3-ene-1-butoxyl.mmpcc 5.823e+41 3.31 3.31 2.183e+39 0.114 2-ONO2-3-ene-1-butoxyl.mmphp 5.184e+41 3.43 3.43 1.595e+39 0.0831 2-ONO2-3-ene-1-butoxyl.pmmhp 2.103e+41 4.58 4.58 9.174e+37 0.00478 2-ONO2-3-ene-1-butoxyl.pmmcc 2.456e+41 5.71 5.71 1.585e+37 0.000826 Total 1.920e+42 100 2-ONO2-3-ene-1-butoxyl.mmmgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43409265 Electronic state : 2-A Cartesian coordinates (Angs): C 0.688435 1.539107 0.422062 C 0.768225 0.234504 -0.374411 O 0.037523 2.547259 -0.217120 H 0.164865 1.388269 1.378518 H 1.706157 1.851163 0.698759 C 1.519116 -0.848076 0.340772 O -0.527335 -0.179459 -0.879931 H 1.266782 0.450928 -1.319131 N -1.477105 -0.557117 0.041555 O -1.185888 -0.509549 1.208050 O -2.501493 -0.897094 -0.454664 C 2.584922 -1.427188 -0.188511 H 1.176999 -1.120003 1.330667 H 2.939317 -1.165151 -1.178325 H 3.138977 -2.184717 0.348473 Rotational constants (GHz): 1.9959600 1.4215400 1.0048300 Vibrational harmonic frequencies (cm-1): 36.7921 64.0882 79.1448 165.4711 217.1740 249.8185 331.2428 350.6006 454.7394 520.5286 583.8085 682.5267 701.0427 810.7567 821.5157 894.0295 953.5122 1005.5930 1010.0069 1047.7990 1084.8932 1110.5037 1155.6995 1208.1845 1295.3016 1329.8868 1363.1199 1373.3538 1374.5258 1420.3179 1467.6243 1735.4233 1755.2434 2983.0750 3011.8416 3112.8741 3162.4316 3210.6140 3252.0330 Zero-point correction (Hartree): 0.107956 2-ONO2-3-ene-1-butoxyl.mmpcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43289491 Electronic state : 2-A Cartesian coordinates (Angs): C 1.092138 1.216898 0.344127 C 0.669320 0.178242 -0.691144 O 0.564998 2.454740 0.130798 H 0.830551 0.903993 1.364587 H 2.188753 1.305460 0.344108 C 1.230158 -1.199657 -0.504863 O -0.762352 0.152834 -0.895414 H 0.972771 0.553260 -1.671478 N -1.531273 -0.328826 0.148599 O -0.971369 -0.626387 1.167382 O -2.688890 -0.385008 -0.114738 C 2.251628 -1.518276 0.271977 H 0.750869 -1.961884 -1.110253 H 2.759780 -0.797359 0.898248 H 2.617614 -2.534360 0.309783 Rotational constants (GHz): 2.1333500 1.4384400 1.0498900 Vibrational harmonic frequencies (cm-1): 50.6766 55.0505 79.8461 155.8288 196.7796 243.0190 313.3613 395.5061 441.0399 516.6652 579.6179 596.5178 682.8611 810.7071 822.8791 889.4854 944.8288 984.1225 991.2145 1038.7435 1081.8703 1104.6431 1145.6256 1212.9580 1304.5230 1327.7632 1362.8397 1377.9113 1404.3589 1421.2762 1466.1566 1740.8109 1760.6384 2990.1772 3017.0938 3081.7305 3172.6185 3182.6474 3261.7215 Zero-point correction (Hartree): 0.107543 2-ONO2-3-ene-1-butoxyl.mmphp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43284175 Electronic state : 2-A Cartesian coordinates (Angs): C -1.838460 -0.076379 0.358180 C -0.741465 0.563147 -0.500048 O -2.351205 -1.224424 -0.157779 H -1.472878 -0.321030 1.365786 H -2.641484 0.659600 0.514733 C -0.213933 1.849074 0.065943 O 0.292192 -0.351890 -0.897275 H -1.192554 0.762506 -1.475587 N 1.095007 -0.874325 0.105071 O 0.792221 -0.659812 1.244407 O 2.013448 -1.497397 -0.321449 C 1.040175 2.255901 -0.014132 H -0.959537 2.473394 0.546782 H 1.806080 1.658972 -0.493902 H 1.344173 3.204556 0.403798 Rotational constants (GHz): 1.9842300 1.6388400 1.0888200 Vibrational harmonic frequencies (cm-1): 41.6814 65.1393 86.6366 146.1852 205.5436 254.2635 307.2705 389.7552 448.4472 549.0032 591.9276 648.8357 690.2373 811.0539 832.1484 897.8648 940.8569 991.7037 1020.4883 1032.7776 1050.8827 1099.2537 1170.1645 1188.3080 1289.7847 1328.8931 1366.5485 1373.1303 1374.8668 1428.5786 1456.8227 1742.9318 1762.6348 2982.6171 3012.3345 3076.4322 3169.0956 3178.2069 3260.8897 Zero-point correction (Hartree): 0.107676 2-ONO2-3-ene-1-butoxyl.mppcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43522936 Electronic state : 2-A Cartesian coordinates (Angs): C -0.900137 1.347345 -0.108703 C -0.673525 -0.088453 0.360180 O 0.251595 2.071231 -0.202196 H -1.291898 1.324964 -1.141526 H -1.654014 1.856775 0.503384 C -1.854844 -0.996968 0.205941 O 0.370007 -0.663693 -0.443337 H -0.343436 -0.088532 1.398467 N 1.672400 -0.441204 0.012142 O 1.818171 -0.045117 1.130140 O 2.489635 -0.723962 -0.801855 C -3.072006 -0.619177 -0.148468 H -1.651252 -2.037468 0.430633 H -3.322563 0.407414 -0.380893 H -3.875826 -1.338875 -0.210781 Rotational constants (GHz): 2.8473400 1.1552600 0.9478100 Vibrational harmonic frequencies (cm-1): 68.9495 82.6472 86.4141 158.0814 210.5865 241.1848 322.3180 360.4320 490.5905 526.6319 596.7829 663.8096 746.2936 807.6812 825.1871 932.0718 965.3020 993.1834 1012.3656 1042.5842 1051.9405 1100.2625 1144.1722 1205.7862 1307.4706 1327.5705 1350.3928 1359.8369 1397.4699 1419.0078 1465.7407 1740.3385 1773.8464 2949.7611 3036.6648 3113.5086 3176.3206 3189.6727 3259.5933 Zero-point correction (Hartree): 0.108219 2-ONO2-3-ene-1-butoxyl.mppgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43612341 Electronic state : 2-A Cartesian coordinates (Angs): C -0.668910 1.571851 -0.160517 C -0.739164 0.061808 0.108530 O 0.569175 2.108993 0.017575 H -0.887623 1.744479 -1.230094 H -1.444798 2.102682 0.404927 C -2.006834 -0.522945 -0.424944 O 0.337821 -0.567414 -0.603510 H -0.636152 -0.138522 1.171758 N 1.559721 -0.599352 0.067352 O 1.564382 -0.354521 1.237377 O 2.458944 -0.914156 -0.642234 C -2.995751 -0.932095 0.351480 H -2.095236 -0.555399 -1.505766 H -2.911815 -0.907336 1.431128 H -3.921041 -1.305369 -0.064374 Rotational constants (GHz): 2.5406400 1.1915000 0.9605700 Vibrational harmonic frequencies (cm-1): 60.9874 79.4946 82.2684 143.8087 182.6565 245.0963 321.5185 381.1653 430.9623 524.2128 617.2330 679.5971 751.8159 808.7492 836.6999 939.4401 956.5328 1000.7914 1008.6674 1040.7134 1072.0890 1112.6689 1157.0499 1222.2709 1302.6401 1312.4358 1323.7740 1353.8120 1385.5294 1419.0292 1466.0200 1742.0329 1771.5909 2944.0881 3036.5908 3144.3163 3165.7176 3179.7283 3256.5019 Zero-point correction (Hartree): 0.108123 2-ONO2-3-ene-1-butoxyl.mppgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43609042 Electronic state : 2-A Cartesian coordinates (Angs): C -0.660440 1.672965 -0.263225 C -0.728350 0.289353 0.395319 O 0.608205 2.143763 -0.416122 H -1.049849 1.583582 -1.293269 H -1.309457 2.392017 0.252756 C -2.122649 -0.254026 0.369857 O 0.120559 -0.591866 -0.340844 H -0.367658 0.357860 1.420562 N 1.451420 -0.640129 0.077406 O 1.730146 -0.151829 1.131106 O 2.145071 -1.215046 -0.696865 C -2.502372 -1.375454 -0.218073 H -2.847906 0.370044 0.881146 H -1.797179 -2.013122 -0.732530 H -3.536864 -1.686685 -0.191975 Rotational constants (GHz): 2.2429000 1.3765100 0.9978300 Vibrational harmonic frequencies (cm-1): 60.3302 70.7481 97.7287 135.1998 200.3551 217.5562 322.7519 387.4648 472.7088 549.5940 608.0127 658.6272 750.7729 808.0906 820.8641 937.3492 988.9119 999.4696 1020.8802 1031.6771 1041.4717 1091.2769 1153.8524 1194.0600 1300.1247 1319.6330 1332.1084 1365.9990 1383.5605 1433.7786 1455.5914 1741.9429 1775.2551 2947.9824 3029.8152 3121.7391 3173.8743 3185.7238 3270.5676 Zero-point correction (Hartree): 0.108116 2-ONO2-3-ene-1-butoxyl.mtmgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.72496870 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.63681934 T1 diagnostic: 0.022942 E(MP2/Aug-CC-pVTZ) (Hartree): -510.60732268 E(MP3/Aug-CC-pVTZ) (Hartree): -510.61928884 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.61472371 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.62466526 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.82603457 E(UHF/Aug-CC-pVTZ) (Hartree): -508.81750491 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43788286 Electronic state : 2-A Cartesian coordinates (Angs): C 2.076350 -0.277772 -0.195583 C 0.728713 0.157382 0.377651 O 2.380073 -1.591409 0.002204 H 2.119360 -0.052629 -1.271725 H 2.881425 0.323082 0.254404 C 0.577247 1.648643 0.349403 O -0.228258 -0.495477 -0.466986 H 0.634831 -0.231538 1.390708 N -1.514729 -0.571428 0.054527 O -1.675654 -0.239271 1.191761 O -2.306621 -0.981019 -0.733194 C -0.149628 2.312748 -0.532778 H 1.140088 2.178459 1.110167 H -0.721958 1.802357 -1.297354 H -0.203053 3.391675 -0.510328 Rotational constants (GHz): 2.1834600 1.3313500 0.9838900 Vibrational harmonic frequencies (cm-1): 66.6043 75.1863 87.2930 120.5922 212.1254 233.0164 307.6577 357.2624 380.4360 489.9406 549.0329 648.2088 703.1913 756.5639 819.9727 929.9420 968.7092 998.6605 1015.7385 1036.4168 1045.0710 1089.9522 1122.1631 1224.4030 1277.3393 1324.0263 1361.9762 1369.6488 1399.6794 1427.3920 1455.4292 1739.7044 1768.0071 2981.6903 3010.3511 3117.8123 3169.2609 3180.3681 3260.6078 Zero-point correction (Hartree): 0.107259 2-ONO2-3-ene-1-butoxyl.mtmhm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43757700 Electronic state : 2-A Cartesian coordinates (Angs): C 1.944313 -0.734083 -0.184425 C 0.707914 0.108976 0.108236 O 2.008248 -1.905240 0.509817 H 2.008412 -0.966259 -1.258880 H 2.848677 -0.148189 0.038045 C 0.769305 1.446862 -0.557808 O -0.373010 -0.681440 -0.433363 H 0.577674 0.201843 1.184452 N -1.634642 -0.353795 0.037931 O -1.708148 0.442620 0.929401 O -2.505147 -0.938140 -0.523851 C 0.660703 2.589350 0.098660 H 0.921219 1.433460 -1.632779 H 0.484834 2.604829 1.167282 H 0.732728 3.541845 -0.407646 Rotational constants (GHz): 1.9760200 1.3814900 0.9228900 Vibrational harmonic frequencies (cm-1): 63.0333 83.8379 85.2308 120.0930 206.1781 225.6933 325.3341 357.3848 442.2305 473.6359 533.6375 608.6403 718.7703 759.1641 820.2346 928.6288 955.6743 1001.2256 1008.7158 1037.3927 1085.4185 1099.5391 1166.7963 1215.0074 1283.0309 1325.5023 1346.9096 1367.5211 1406.1927 1414.7669 1466.9439 1744.0000 1763.6786 2979.5219 3009.5529 3133.7491 3163.5573 3172.2713 3256.7680 Zero-point correction (Hartree): 0.107428 2-ONO2-3-ene-1-butoxyl.mttlm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43538596 Electronic state : 2-A Cartesian coordinates (Angs): C -1.631123 1.045395 -0.075607 C -0.587587 0.013856 0.322761 O -1.295973 2.323573 0.267243 H -1.849472 0.998976 -1.151711 H -2.582722 0.823128 0.430422 C -0.976613 -1.416647 0.093543 O 0.554227 0.355341 -0.501750 H -0.310658 0.179285 1.363456 N 1.779769 -0.072904 -0.028773 O 2.683911 0.224852 -0.740776 O 1.799182 -0.677268 1.007882 C -2.157866 -1.830150 -0.336942 H -0.200828 -2.139332 0.316877 H -2.968654 -1.153945 -0.573799 H -2.357696 -2.884495 -0.467153 Rotational constants (GHz): 2.2296000 1.2392100 0.9016800 Vibrational harmonic frequencies (cm-1): 61.8304 86.4817 87.4941 142.2320 199.3964 234.7212 307.4539 362.0076 466.5124 528.5145 574.3819 595.2365 732.3292 766.4094 821.0576 938.8730 971.6176 996.0616 1006.7554 1022.9252 1054.4062 1096.9990 1142.4424 1227.9056 1306.0594 1330.4631 1358.5893 1382.5942 1410.6021 1420.7381 1468.5137 1739.1329 1760.3445 2988.0852 3020.1679 3113.2534 3176.5274 3194.4078 3258.1530 Zero-point correction (Hartree): 0.107875 2-ONO2-3-ene-1-butoxyl.pmmcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42988000 Electronic state : 2-A Cartesian coordinates (Angs): C -1.003980 1.254253 0.644812 C -0.518577 -0.177235 0.914364 O -1.258676 1.607872 -0.646475 H -1.982240 1.367949 1.143289 H -0.324803 1.956568 1.144742 C -1.106668 -1.280860 0.089979 O 0.926469 -0.265602 0.974836 H -0.732124 -0.378051 1.967223 N 1.602682 -0.069784 -0.219572 O 0.958306 0.267770 -1.169617 O 2.773015 -0.264324 -0.127662 C -2.261580 -1.228791 -0.550067 H -0.528302 -2.198664 0.101689 H -2.858770 -0.329405 -0.597433 H -2.640613 -2.099834 -1.065700 Rotational constants (GHz): 2.6808900 1.2806400 1.1449300 Vibrational harmonic frequencies (cm-1): 63.2345 79.9402 113.0416 145.4154 196.5056 222.7046 330.0217 392.7446 419.1586 540.9012 634.8475 700.0652 785.1121 812.8691 821.7755 929.7032 941.6451 988.1267 1007.5821 1032.1255 1057.8246 1097.6876 1155.4780 1225.2187 1296.0533 1331.3643 1372.9447 1382.7954 1405.3213 1412.9998 1464.4571 1743.7432 1763.2566 2961.7473 3031.4412 3076.0986 3173.5730 3186.6094 3268.6695 Zero-point correction (Hartree): 0.108361 2-ONO2-3-ene-1-butoxyl.pmmhp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43180004 Electronic state : 2-A Cartesian coordinates (Angs): C 1.541516 -0.994861 0.501508 C 0.725471 0.265811 0.834437 O 1.897671 -1.158669 -0.804556 H 2.511598 -0.912504 1.020906 H 1.048185 -1.882060 0.916379 C 0.988103 1.418053 -0.089633 O -0.680026 0.006966 1.016495 H 0.982642 0.554158 1.856258 N -1.365749 -0.459988 -0.099174 O -2.547110 -0.427509 0.039783 O -0.719684 -0.843878 -1.028806 C 0.080701 2.308460 -0.448417 H 2.005341 1.485549 -0.455392 H -0.944690 2.251460 -0.104240 H 0.335610 3.123256 -1.110386 Rotational constants (GHz): 2.2379600 1.5438300 1.1897800 Vibrational harmonic frequencies (cm-1): 64.3886 87.9727 117.8072 132.2564 206.1067 237.1685 322.5066 358.8054 524.7146 540.5496 612.2956 693.4285 779.2417 811.4201 830.7561 923.5577 942.1781 992.8646 1020.0160 1037.0068 1049.8392 1106.7483 1141.5931 1229.1829 1277.8398 1328.2916 1366.1075 1385.9861 1394.5540 1420.6828 1457.6035 1743.4431 1767.2598 2965.2546 3039.1847 3078.4846 3170.3190 3198.6717 3260.3570 Zero-point correction (Hartree): 0.108478 2-ONO2-3-ene-1-butoxyl.ppmcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43661355 Electronic state : 2-A Cartesian coordinates (Angs): C -0.859803 1.258228 0.354922 C -0.480576 -0.206359 0.536333 O -1.285882 1.578994 -0.900411 H -1.584048 1.554202 1.125091 H 0.030796 1.885292 0.523855 C -1.593711 -1.170691 0.251848 O 0.567243 -0.593531 -0.382421 H -0.111446 -0.352280 1.552631 N 1.839576 -0.175739 -0.039877 O 1.967737 0.465464 0.968802 O 2.669906 -0.520515 -0.816450 C -2.822037 -0.830745 -0.099203 H -1.326128 -2.214814 0.363956 H -3.126003 0.199207 -0.238124 H -3.575481 -1.587327 -0.267839 Rotational constants (GHz): 3.1088500 1.0751700 0.9523500 Vibrational harmonic frequencies (cm-1): 74.7659 82.6063 108.9958 145.7013 222.3416 243.1586 310.4832 368.5055 445.7884 566.6433 642.8718 730.8162 790.0101 818.8076 834.4036 896.4667 954.5869 998.0985 999.7734 1037.0154 1056.4641 1078.6826 1141.1623 1190.3557 1317.1423 1342.6210 1351.5681 1379.0626 1395.4240 1420.7606 1465.5513 1742.2612 1758.3287 2975.2708 3029.4469 3097.0994 3169.1675 3188.4436 3255.2015 Zero-point correction (Hartree): 0.108500 2-ONO2-3-ene-1-butoxyl.ppmgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43601243 Electronic state : 2-A Cartesian coordinates (Angs): C 0.771430 1.555851 -0.142345 C 0.572307 0.114194 -0.621150 O 1.220877 1.662491 1.138711 H 1.438406 2.090701 -0.833417 H -0.183004 2.104584 -0.179353 C 1.854801 -0.656837 -0.561349 O -0.370292 -0.571579 0.218007 H 0.190271 0.131560 -1.642994 N -1.696159 -0.255966 0.000799 O -1.950303 0.544832 -0.858381 O -2.438799 -0.843179 0.718725 C 2.087263 -1.726087 0.178771 H 2.636254 -0.242658 -1.189489 H 1.328343 -2.151461 0.819592 H 3.056168 -2.204208 0.160011 Rotational constants (GHz): 2.3964700 1.2540800 1.0066100 Vibrational harmonic frequencies (cm-1): 65.2321 75.5055 93.1542 143.2120 188.6844 254.3081 283.8174 370.0149 516.3540 551.7065 605.7041 687.1920 753.5810 795.6337 822.4948 899.5790 950.7580 994.2005 998.0474 1029.0831 1044.6019 1085.5702 1131.0032 1206.2895 1310.0923 1330.7405 1356.6592 1367.5180 1382.4057 1429.2928 1456.6648 1743.5908 1760.3919 2978.9648 3014.4191 3096.8290 3174.0839 3187.5513 3272.7439 Zero-point correction (Hartree): 0.108003 2-ONO2-3-ene-1-butoxyl.ppmhm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43699812 Electronic state : 2-A Cartesian coordinates (Angs): C -0.688966 1.419078 0.505544 C -0.607858 -0.095437 0.311015 O -0.930938 2.117414 -0.639900 H -1.455223 1.656805 1.257280 H 0.253367 1.809521 0.921082 C -1.825307 -0.625203 -0.378130 O 0.490794 -0.427439 -0.572662 H -0.456372 -0.589502 1.269298 N 1.746845 -0.347569 -0.006936 O 1.820517 -0.044270 1.154364 O 2.622267 -0.604730 -0.768317 C -2.642324 -1.499901 0.183211 H -2.021262 -0.217789 -1.362997 H -2.445242 -1.908626 1.166887 H -3.537562 -1.836441 -0.320720 Rotational constants (GHz): 2.4353600 1.1526200 0.9472300 Vibrational harmonic frequencies (cm-1): 67.3493 80.0436 89.4097 138.0745 198.1992 248.0300 306.6434 367.8805 415.4904 548.3715 594.0214 695.6065 748.8076 766.1602 820.7783 891.5482 951.1361 980.4015 1001.0250 1020.9087 1047.1760 1101.2627 1160.1496 1224.3290 1303.9084 1329.3352 1345.1333 1360.5878 1381.2424 1418.2363 1467.6785 1743.8017 1756.4110 2978.8243 3011.6731 3123.1322 3163.5391 3192.6954 3253.7846 Zero-point correction (Hartree): 0.107741 2-ONO2-3-ene-1-butoxyl.ptmgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43620053 Electronic state : 2-A Cartesian coordinates (Angs): C 1.873416 -0.925964 0.455010 C 0.604443 -0.097105 0.668212 O 2.430502 -0.815664 -0.783721 H 2.630706 -0.627067 1.195206 H 1.673968 -1.989420 0.650872 C 0.828469 1.361416 0.406555 O -0.341034 -0.671433 -0.245948 H 0.252514 -0.255864 1.687967 N -1.664455 -0.318754 -0.009013 O -1.916236 0.241885 1.017146 O -2.394608 -0.651945 -0.887034 C 0.498219 1.978150 -0.714079 H 1.320712 1.898130 1.209908 H 0.014213 1.453553 -1.527969 H 0.702805 3.030220 -0.850626 Rotational constants (GHz): 2.6460000 1.2037400 1.0494100 Vibrational harmonic frequencies (cm-1): 59.8070 72.5000 92.7435 107.1296 198.3722 277.3505 291.5736 327.3643 505.8783 542.0365 546.5360 653.3690 723.9136 794.4091 821.2923 910.3357 946.8507 995.0786 997.7241 1023.3504 1030.4678 1088.2877 1113.7536 1208.2047 1313.0610 1322.4312 1360.1941 1373.6441 1404.3569 1425.4344 1454.5900 1743.3582 1767.3132 2986.2788 3017.8602 3103.7435 3172.4641 3184.4243 3263.3528 Zero-point correction (Hartree): 0.107577 2-ONO2-3-ene-1-butoxyl.ptthm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43740749 Electronic state : 2-A Cartesian coordinates (Angs): C 1.817171 -0.863907 0.633475 C 0.616748 0.058636 0.444500 O 2.377358 -1.323213 -0.522905 H 2.607006 -0.314008 1.169331 H 1.557362 -1.716312 1.276418 C 0.895249 1.172182 -0.514263 O -0.407158 -0.823634 -0.074571 H 0.295245 0.440722 1.412418 N -1.699485 -0.329113 0.003119 O -2.489381 -1.000009 -0.580441 O -1.877283 0.670155 0.639783 C 0.690536 2.444239 -0.216779 H 1.294027 0.870425 -1.475726 H 0.273474 2.737501 0.738956 H 0.922770 3.232179 -0.919760 Rotational constants (GHz): 2.3129300 1.2762700 0.9308400 Vibrational harmonic frequencies (cm-1): 65.3898 91.9539 98.4801 105.9402 194.1128 283.0478 299.6655 370.3495 394.1400 498.1084 550.1036 676.6088 727.3826 780.4302 819.6728 905.3079 944.4871 997.0138 1006.5182 1013.5595 1045.5414 1107.1497 1151.8006 1221.4603 1303.2113 1333.0388 1343.6952 1367.7218 1393.8054 1412.0837 1468.2370 1740.2329 1762.4918 2979.5719 3017.0836 3119.7681 3165.4683 3193.6409 3255.6324 Zero-point correction (Hartree): 0.107538 2-ONO2-3-ene-1-butoxyl.tmpgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43466456 Electronic state : 2-A Cartesian coordinates (Angs): C -0.902157 -1.375689 0.116505 C -0.595164 0.008495 -0.475561 O -2.206720 -1.722324 -0.060846 H -0.237447 -2.143036 -0.307345 H -0.725024 -1.400976 1.202351 C -1.037849 1.148977 0.384315 O 0.784039 0.125184 -0.918228 H -1.109068 0.060944 -1.434910 N 1.754852 0.029843 0.053771 O 1.403756 -0.230897 1.174302 O 2.853958 0.214682 -0.358353 C -2.035247 1.944173 0.033963 H -0.542273 1.266407 1.340092 H -2.547963 1.823781 -0.912640 H -2.379951 2.735077 0.685716 Rotational constants (GHz): 2.5152600 1.1676600 0.9436800 Vibrational harmonic frequencies (cm-1): 52.4300 75.3282 103.6155 135.3402 190.2569 274.7852 325.5035 366.6673 415.8998 471.2204 642.4593 689.0918 735.2693 809.0473 825.0358 905.8167 944.6949 1005.4659 1041.9870 1044.6934 1073.8868 1098.1687 1127.5509 1228.1247 1308.8163 1326.4927 1343.5661 1368.6496 1386.6711 1410.3410 1469.3947 1735.4931 1755.9259 2979.6178 3010.5977 3118.9555 3164.2070 3198.5324 3253.9801 Zero-point correction (Hartree): 0.108016 2-ONO2-3-ene-1-butoxyl.tmphp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43494203 Electronic state : 2-A Cartesian coordinates (Angs): C -1.535100 -0.941669 0.162481 C -0.733703 0.140936 -0.577188 O -2.875291 -0.754970 0.012957 H -1.233811 -1.948129 -0.159636 H -1.353582 -0.911070 1.247774 C -0.767178 1.475003 0.103493 O 0.592117 -0.270185 -0.954579 H -1.198182 0.230427 -1.561819 N 1.469149 -0.542075 0.085506 O 1.011334 -0.669842 1.185044 O 2.598864 -0.633714 -0.273424 C 0.246151 2.319908 0.172376 H -1.728905 1.720782 0.540382 H 1.209349 2.098538 -0.271137 H 0.143874 3.268603 0.678938 Rotational constants (GHz): 2.5232000 1.2884100 1.0178000 Vibrational harmonic frequencies (cm-1): 63.7825 97.3926 114.7946 129.0616 184.5200 266.6854 315.2810 391.9866 405.8538 533.5750 637.7681 686.4701 733.8611 795.5857 830.5042 913.0036 929.0499 992.5141 1028.5816 1043.3299 1089.1106 1110.3085 1116.6120 1179.2992 1311.4896 1323.5786 1334.7635 1370.9421 1385.8063 1421.7420 1459.2423 1742.1615 1764.8516 2979.6402 3019.2216 3083.9083 3168.6312 3185.1228 3258.6356 Zero-point correction (Hartree): 0.107982 2-ONO2-3-ene-1-butoxyl.tmtlm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43462048 Electronic state : 2-A Cartesian coordinates (Angs): C -1.106429 -1.114786 0.336041 C -0.507725 -0.152218 -0.689810 O -2.414841 -1.400411 0.075918 H -0.549400 -2.065784 0.329151 H -1.020001 -0.738170 1.363068 C -0.834435 1.295718 -0.477364 O 0.910593 -0.355076 -0.901915 H -0.886280 -0.462336 -1.666319 N 1.735454 -0.038547 0.163074 O 2.891235 -0.077113 -0.112859 O 1.214289 0.218748 1.212272 C -1.841868 1.736791 0.255757 H -0.206539 1.990387 -1.025237 H -2.500157 1.069294 0.797542 H -2.053266 2.794222 0.325200 Rotational constants (GHz): 2.8391800 1.1493600 0.9927600 Vibrational harmonic frequencies (cm-1): 63.1936 77.5042 93.4842 128.6386 163.9880 255.6253 341.8057 370.6834 393.6692 425.3685 516.3046 650.1075 689.4198 786.5419 823.3552 912.7267 934.2858 989.8168 1029.7986 1036.7094 1052.4601 1089.4547 1140.6307 1198.2930 1319.1965 1321.9407 1347.7780 1378.0574 1400.0811 1411.2696 1465.3467 1740.0199 1761.2977 2972.8593 3022.7828 3087.1329 3170.2150 3179.1843 3259.1396 Zero-point correction (Hartree): 0.107074 2-ONO2-3-ene-1-butoxyl.tptcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43740545 Electronic state : 2-A Cartesian coordinates (Angs): C 0.887650 1.073574 0.523192 C 0.450208 -0.119804 -0.322307 O 1.934147 1.746660 -0.033440 H 0.064919 1.807660 0.554000 H 1.085490 0.771037 1.559760 C 1.455509 -1.230570 -0.362430 O -0.730857 -0.724078 0.254770 H 0.216485 0.218258 -1.332060 N -1.926331 -0.076670 -0.015198 O -2.866892 -0.617843 0.469210 O -1.885159 0.920741 -0.681014 C 2.696546 -1.140493 0.084859 H 1.101298 -2.146009 -0.821720 H 3.088038 -0.241311 0.544466 H 3.378697 -1.973033 -0.014149 Rotational constants (GHz): 3.1443400 1.0527600 0.8514100 Vibrational harmonic frequencies (cm-1): 75.9083 88.6402 106.8066 139.0701 214.3081 256.1933 334.9832 364.8228 415.1146 504.0155 636.1850 704.8606 760.9480 819.0414 820.6042 945.1993 976.8186 997.6061 1025.5147 1038.9621 1051.6076 1098.6896 1152.0168 1190.1143 1299.4936 1322.9996 1337.6510 1381.2812 1398.6079 1413.8740 1463.9366 1738.6460 1762.0292 2965.8161 3027.7585 3107.1895 3167.9099 3189.7497 3255.5219 Zero-point correction (Hartree): 0.108328 2-ONO2-3-ene-1-butoxyl.tptgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43665322 Electronic state : 2-A Cartesian coordinates (Angs): C -0.756785 1.299550 -0.502757 C -0.519689 -0.095349 0.086143 O -1.868446 1.903545 -0.001268 H 0.087838 1.966242 -0.263898 H -0.801911 1.257549 -1.601079 C -1.587161 -1.054232 -0.328621 O 0.708216 -0.641118 -0.452873 H -0.449224 -0.030756 1.169750 N 1.874539 -0.144762 0.100770 O 2.855344 -0.607858 -0.385576 O 1.775701 0.664769 0.981630 C -2.519258 -1.491944 0.499807 H -1.589991 -1.336096 -1.376098 H -2.523921 -1.205529 1.543945 H -3.313726 -2.140933 0.159252 Rotational constants (GHz): 2.6866100 1.0795400 0.8677200 Vibrational harmonic frequencies (cm-1): 61.4192 75.8272 98.0395 104.4843 192.8802 254.2574 317.4612 388.0579 421.7316 445.1334 629.8328 676.3481 731.7808 773.4276 819.8960 927.0860 955.7959 999.5696 1035.6912 1038.5368 1068.4901 1097.7066 1135.2820 1231.3199 1305.9997 1315.9229 1337.9186 1369.9768 1399.5902 1407.9191 1466.9952 1743.9502 1760.1829 2968.8566 3005.9282 3134.6458 3168.9968 3182.5507 3259.3710 Zero-point correction (Hartree): 0.107778 2-ONO2-3-ene-1-butoxyl.tpthp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43743283 Electronic state : 2-A Cartesian coordinates (Angs): C -0.965534 -1.256577 0.546867 C -0.586150 -0.047548 -0.317222 O -2.060626 -1.917959 0.083994 H -0.143148 -1.990479 0.562475 H -1.116504 -0.951267 1.592985 C -1.692715 0.959574 -0.339304 O 0.571043 0.599955 0.236039 H -0.362807 -0.389347 -1.327946 N 1.784207 -0.005310 -0.042106 O 2.709468 0.576169 0.424988 O 1.772575 -1.011028 -0.696063 C -1.596330 2.229793 0.013848 H -2.637254 0.542587 -0.670627 H -0.663776 2.660858 0.349834 H -2.461266 2.876277 -0.028771 Rotational constants (GHz): 2.3038100 1.2518300 0.8759400 Vibrational harmonic frequencies (cm-1): 73.4559 84.4400 97.3196 129.5752 185.6575 238.1111 310.0148 378.5560 418.7332 515.2968 543.1762 681.3846 692.7613 767.6145 820.5759 914.3426 953.0783 996.0781 1025.3466 1042.4698 1090.4372 1108.4672 1142.8178 1169.1697 1307.9112 1324.1835 1347.6633 1367.7358 1392.1085 1419.0776 1457.3581 1741.0894 1763.1810 2966.2032 3002.4963 3107.3118 3178.0216 3189.3005 3268.8868 Zero-point correction (Hartree): 0.107556 2-ONO2-3-ene-1-butoxyl.ttmgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43758253 Electronic state : 2-A Cartesian coordinates (Angs): C 1.833736 -0.900336 -0.388233 C 0.656279 -0.168537 0.267469 O 3.019686 -0.672739 0.238438 H 1.648450 -1.984003 -0.427423 H 1.941028 -0.585615 -1.438748 C 0.851942 1.315902 0.256160 O -0.472431 -0.576581 -0.514991 H 0.541663 -0.533481 1.287911 N -1.711366 -0.391456 0.092437 O -1.724642 -0.078808 1.245362 O -2.619564 -0.590891 -0.649815 C 0.138949 2.164994 -0.463295 H 1.665539 1.661473 0.882948 H -0.672957 1.836808 -1.100372 H 0.346008 3.225027 -0.435937 Rotational constants (GHz): 2.8452300 1.0957900 0.9343800 Vibrational harmonic frequencies (cm-1): 66.0448 78.8755 95.7302 114.1823 177.6449 250.1190 317.2875 367.1169 431.4000 478.2449 542.0274 700.0880 706.1279 748.4419 818.5188 888.8026 936.6730 991.1109 1025.7102 1040.8779 1090.3461 1098.4183 1147.0123 1176.5009 1306.8525 1320.5876 1351.7474 1369.2073 1399.5266 1429.0968 1459.2503 1741.1275 1770.2780 2971.0979 3001.9218 3112.1755 3170.2998 3193.1547 3259.1525 Zero-point correction (Hartree): 0.107399 2-ONO2-3-ene-1-butoxyl.ttpcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43639110 Electronic state : 2-A Cartesian coordinates (Angs): C 1.482676 -1.167806 -0.223685 C 0.445084 -0.153869 0.247699 O 2.630079 -1.123628 0.512679 H 1.080327 -2.184270 -0.078995 H 1.682394 -1.071091 -1.298339 C 0.819202 1.271014 -0.033968 O -0.745577 -0.524962 -0.488789 H 0.258501 -0.301505 1.311141 N -1.938261 -0.055197 0.031698 O -1.891667 0.577279 1.049154 O -2.882938 -0.358481 -0.623457 C 2.015193 1.666004 -0.438545 H 0.036360 1.998521 0.143878 H 2.833590 0.976555 -0.607112 H 2.224559 2.714451 -0.598160 Rotational constants (GHz): 3.1707700 1.0021300 0.8647500 Vibrational harmonic frequencies (cm-1): 70.5739 91.3780 113.5336 136.8405 176.2976 253.4208 344.9864 368.8394 405.6338 498.9409 637.2948 733.2584 750.7178 788.1397 819.8231 927.0104 952.4718 999.6968 1018.2869 1039.7700 1064.6463 1091.5353 1136.5469 1198.0179 1308.4378 1326.8820 1354.4066 1385.0024 1397.5630 1413.1907 1465.7382 1735.6306 1762.4484 2968.7207 3030.3031 3112.3901 3165.2104 3195.6383 3252.4142 Zero-point correction (Hartree): 0.108194 2-ONO2-3-ene-1-butoxyl.tttgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43701402 Electronic state : 2-A Cartesian coordinates (Angs): C -1.629237 -1.239787 0.066656 C -0.568475 -0.155692 -0.142005 O -2.855643 -0.887813 -0.406206 H -1.323657 -2.178237 -0.420614 H -1.725215 -1.493682 1.134039 C -0.848451 1.073169 0.658930 O 0.643393 -0.802038 0.307169 H -0.488582 0.073952 -1.202806 N 1.822370 -0.187862 -0.093808 O 2.786350 -0.656332 0.422400 O 1.742839 0.698585 -0.893111 C -1.050333 2.261245 0.117002 H -0.905170 0.929422 1.733630 H -0.984966 2.404615 -0.954379 H -1.285526 3.126141 0.721277 Rotational constants (GHz): 2.6818400 1.1106500 0.8749400 Vibrational harmonic frequencies (cm-1): 53.1504 79.2422 81.7132 119.1474 167.3220 273.1752 332.2672 357.6296 411.8050 483.3924 552.1327 625.7949 742.3374 765.8857 821.2938 903.9842 943.0022 1003.8367 1034.2530 1035.5534 1067.6649 1098.9083 1149.7512 1228.9730 1308.1448 1321.5360 1351.2559 1359.8183 1403.5223 1417.4965 1469.1862 1745.6381 1766.7214 2975.0263 3001.8709 3131.0417 3165.2976 3174.3988 3258.7747 Zero-point correction (Hartree): 0.107488 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- 2-ONO2-3-ene-1-butoxyl_ts1.mptgm 3.026e+41 0.00 0.00 3.026e+41 36.5 2-ONO2-3-ene-1-butoxyl_ts1.mptgp 3.219e+41 0.13 0.13 2.569e+41 31 2-ONO2-3-ene-1-butoxyl_ts1.tppgp 5.001e+41 0.64 0.64 1.688e+41 20.3 2-ONO2-3-ene-1-butoxyl_ts1.tppgm 4.713e+41 1.08 1.08 7.662e+40 9.23 2-ONO2-3-ene-1-butoxyl_ts1.pppgm 3.182e+41 1.99 1.99 1.110e+40 1.34 2-ONO2-3-ene-1-butoxyl_ts1.pppgp 2.880e+41 1.96 1.96 1.060e+40 1.28 2-ONO2-3-ene-1-butoxyl_ts1.tmpgm 5.359e+41 3.62 3.62 1.190e+39 0.143 2-ONO2-3-ene-1-butoxyl_ts1.pttgp 1.514e+42 4.36 4.36 9.617e+38 0.116 2-ONO2-3-ene-1-butoxyl_ts1.mmtgm 2.566e+41 3.48 3.48 7.167e+38 0.0864 2-ONO2-3-ene-1-butoxyl_ts1.tmthp 3.250e+41 4.24 4.24 2.529e+38 0.0305 2-ONO2-3-ene-1-butoxyl_ts1.mmtgp 2.372e+41 4.90 4.90 6.038e+37 0.00728 2-ONO2-3-ene-1-butoxyl_ts1.pmmgm 4.931e+41 5.74 5.74 3.021e+37 0.00364 Total 8.298e+41 100 2-ONO2-3-ene-1-butoxyl_ts1.mmtgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41543123 Electronic state : 2-A Cartesian coordinates (Angs): C 0.673106 1.650108 0.394281 C 0.732110 -0.019303 -0.629938 O -0.354625 2.187902 -0.071648 H 0.647251 1.201456 1.395188 H 1.669821 1.984259 0.065743 C 1.577148 -0.912279 0.144097 O -0.564727 -0.378856 -0.959297 H 1.157772 0.395364 -1.535384 N -1.482616 -0.550223 0.096342 O -2.585578 -0.716684 -0.296038 O -1.051176 -0.531768 1.209599 C 2.904436 -0.873951 0.017046 H 1.103111 -1.565111 0.862991 H 3.384531 -0.210322 -0.692134 H 3.543873 -1.506291 0.615362 Rotational constants (GHz): 2.4001300 1.3055900 1.0260900 Vibrational harmonic frequencies (cm-1): i526.0388 55.1736 100.3409 120.6025 155.2484 195.2172 269.9759 278.2850 350.4851 404.4831 441.1894 632.0605 675.0707 727.4699 792.9384 814.0283 883.3621 897.4591 967.0475 984.8024 1029.0721 1142.0422 1168.9858 1203.2966 1233.9460 1321.9450 1361.0097 1408.2387 1434.5269 1472.2808 1579.1398 1661.1515 1795.4482 2959.6686 3051.5189 3164.1486 3193.3457 3227.4455 3262.1286 Zero-point correction (Hartree): 0.105740 2-ONO2-3-ene-1-butoxyl_ts1.mmtgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41300461 Electronic state : 2-A Cartesian coordinates (Angs): C 0.424334 1.919359 0.428116 C 0.804355 0.373718 -0.745213 O -0.738635 2.202437 0.071854 H 0.596663 1.417213 1.387473 H 1.271790 2.515685 0.053465 C 1.943070 -0.299760 -0.149650 O -0.364290 -0.317414 -1.008034 H 0.996039 0.983450 -1.619530 N -1.173111 -0.706985 0.089815 O -2.207731 -1.155600 -0.269154 O -0.725725 -0.566630 1.183796 C 1.966800 -1.559344 0.282790 H 2.834892 0.313769 -0.089300 H 1.099576 -2.202115 0.226210 H 2.872523 -1.985293 0.689025 Rotational constants (GHz): 1.9271300 1.7222100 1.1350100 Vibrational harmonic frequencies (cm-1): i516.9985 47.5042 110.2718 129.7856 158.8670 206.7375 254.2152 276.6415 307.6975 413.9365 532.1055 632.3985 647.7771 710.1280 790.2381 813.9453 864.3157 879.4505 975.4993 991.1029 1032.6761 1055.6428 1150.7956 1193.8572 1240.9511 1320.8164 1374.6530 1435.5411 1438.7021 1461.8550 1583.6603 1669.9502 1798.0286 2955.8551 3053.7503 3180.1664 3185.6158 3193.6950 3273.0045 Zero-point correction (Hartree): 0.105574 2-ONO2-3-ene-1-butoxyl_ts1.mptgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.70650007 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.61336465 T1 diagnostic: 0.034918 E(MP2/Aug-CC-pVTZ) (Hartree): -510.57145166 E(MP3/Aug-CC-pVTZ) (Hartree): -510.58004792 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.60279668 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.60464973 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.81289655 E(UHF/Aug-CC-pVTZ) (Hartree): -508.77770842 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42067581 Electronic state : 2-A Cartesian coordinates (Angs): C -0.709462 1.656840 -0.305606 C -0.713007 -0.236774 0.152116 O 0.447841 2.010101 0.003211 H -0.957765 1.483116 -1.364925 H -1.566912 1.936650 0.326001 C -1.970914 -0.730760 -0.369800 O 0.368386 -0.734755 -0.533123 H -0.575835 -0.151657 1.222165 N 1.633110 -0.517592 0.090897 O 2.525050 -0.647344 -0.674071 O 1.627245 -0.297941 1.258446 C -3.101008 -0.671128 0.334540 H -1.961055 -1.098982 -1.388443 H -3.111463 -0.295945 1.350382 H -4.040579 -0.999580 -0.084663 Rotational constants (GHz): 2.6913200 1.1411500 0.9485000 Vibrational harmonic frequencies (cm-1): i499.7239 71.6011 99.9469 110.1929 135.1206 176.1112 223.1164 277.9255 356.6800 402.0736 436.1059 624.9390 667.0900 731.2850 761.6353 793.5050 883.8419 940.0124 971.8860 981.4711 1028.5625 1155.0953 1173.3267 1206.7975 1236.9554 1310.7877 1351.7899 1407.3195 1433.3575 1474.2287 1574.8420 1671.7230 1812.7426 2940.3449 3016.8041 3169.9391 3198.1764 3206.7028 3266.5498 Zero-point correction (Hartree): 0.105435 2-ONO2-3-ene-1-butoxyl_ts1.mptgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.70644165 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.61339094 T1 diagnostic: 0.034825 E(MP2/Aug-CC-pVTZ) (Hartree): -510.57112994 E(MP3/Aug-CC-pVTZ) (Hartree): -510.57993117 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.60304116 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.60503980 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.81391606 E(UHF/Aug-CC-pVTZ) (Hartree): -508.77812844 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42062392 Electronic state : 2-A Cartesian coordinates (Angs): C -0.609146 1.783519 -0.410521 C -0.711194 0.087618 0.543019 O 0.614228 2.038088 -0.371399 H -1.052342 1.375557 -1.331203 H -1.307855 2.343923 0.230990 C -2.115397 -0.268956 0.493917 O 0.090602 -0.738923 -0.203983 H -0.279611 0.405535 1.482262 N 1.488779 -0.629819 0.062290 O 2.135103 -1.090421 -0.814101 O 1.805152 -0.157842 1.104890 C -2.642426 -1.157769 -0.349054 H -2.743575 0.280127 1.184032 H -2.026945 -1.707234 -1.047919 H -3.702822 -1.362870 -0.341620 Rotational constants (GHz): 2.3237300 1.3041700 0.9994200 Vibrational harmonic frequencies (cm-1): i509.7680 68.7352 90.7306 114.6237 127.8075 178.3520 219.0042 287.5313 341.9417 397.6615 526.2812 612.8992 659.9659 732.8336 774.1809 794.6486 884.7164 937.0382 983.2295 1015.6938 1042.9925 1052.8453 1156.6661 1205.2621 1240.6484 1320.0163 1371.8493 1426.9102 1438.1365 1461.2655 1574.5379 1663.4890 1814.3057 2943.5138 3023.1095 3181.0063 3199.0592 3213.4626 3274.4125 Zero-point correction (Hartree): 0.105596 2-ONO2-3-ene-1-butoxyl_ts1.pmmgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41132939 Electronic state : 2-A Cartesian coordinates (Angs): C -0.627871 1.816799 0.154139 C -0.756367 -0.074059 0.694408 O 0.242040 1.821675 -0.738579 H -1.689883 1.946891 -0.100447 H -0.348055 2.130076 1.173238 C -1.574564 -0.778029 -0.281058 O 0.549926 -0.398628 1.007802 H -1.240622 0.106177 1.648936 N 1.500492 -0.529059 -0.044812 O 1.090682 -0.794703 -1.127537 O 2.605960 -0.400462 0.355549 C -2.893958 -0.856113 -0.096784 H -1.114197 -1.175237 -1.169973 H -3.370213 -0.448625 0.787214 H -3.532782 -1.330519 -0.827403 Rotational constants (GHz): 2.5148300 1.2737400 1.0624800 Vibrational harmonic frequencies (cm-1): i494.4246 51.4483 80.7666 90.1144 141.1692 199.0573 213.2249 279.0080 324.2877 392.7495 458.8540 622.6441 671.5260 726.8809 767.2757 816.8188 860.8536 878.3856 965.5931 981.9300 1030.9113 1144.2319 1158.5018 1214.1851 1247.2005 1322.2316 1362.9029 1407.6548 1443.8319 1470.6910 1581.4183 1658.8237 1807.1008 2942.4410 3022.5837 3162.3988 3166.3764 3254.6824 3275.4909 Zero-point correction (Hartree): 0.105243 2-ONO2-3-ene-1-butoxyl_ts1.pppgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41776144 Electronic state : 2-A Cartesian coordinates (Angs): C -0.553991 1.655257 0.286682 C -0.703841 -0.281614 0.259111 O 0.152097 1.885205 -0.725632 H -1.624855 1.896924 0.274073 H -0.080681 1.693615 1.278469 C -1.942745 -0.576975 -0.438839 O 0.375195 -0.762285 -0.458787 H -0.655323 -0.474020 1.325544 N 1.637995 -0.482005 0.096796 O 1.656658 -0.057741 1.213330 O 2.523936 -0.751421 -0.638889 C -3.088090 -0.785078 0.207155 H -1.893232 -0.575113 -1.520696 H -3.134386 -0.782670 1.289108 H -4.008581 -0.964303 -0.328906 Rotational constants (GHz): 2.7108800 1.1450100 0.9726800 Vibrational harmonic frequencies (cm-1): i520.0468 66.7914 88.3070 104.7682 128.9468 196.4236 248.0861 283.7970 370.6034 389.9102 450.0966 653.2017 669.0320 750.4068 754.3881 800.4518 910.1243 933.5714 977.6787 986.9650 1033.3599 1156.6550 1160.9921 1220.4807 1236.7047 1305.3303 1343.0518 1405.4872 1425.5310 1468.9134 1571.7813 1681.6023 1797.1636 2967.4583 3045.3273 3168.5437 3170.5664 3203.4034 3265.1806 Zero-point correction (Hartree): 0.105687 2-ONO2-3-ene-1-butoxyl_ts1.pppgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41803744 Electronic state : 2-A Cartesian coordinates (Angs): C 0.532676 1.789031 0.014558 C 0.660414 0.013676 -0.718978 O 0.121356 1.557091 1.180546 H 1.577592 2.093079 -0.138547 H -0.176303 2.181856 -0.726703 C 2.046513 -0.388505 -0.546838 O -0.194287 -0.805080 -0.006726 H 0.315426 0.242119 -1.721034 N -1.555612 -0.458310 -0.080726 O -1.866967 0.349712 -0.903029 O -2.216859 -1.066511 0.688910 C 2.485033 -1.181988 0.428849 H 2.734853 0.044204 -1.261844 H 1.809578 -1.603045 1.160011 H 3.534388 -1.425022 0.510042 Rotational constants (GHz): 2.4683700 1.2991500 1.0733300 Vibrational harmonic frequencies (cm-1): i532.5883 65.7555 79.7766 100.6687 146.8771 197.3324 260.3551 285.9392 331.3329 444.3685 529.3593 637.0999 670.0011 739.8655 770.6789 801.4951 914.9667 928.9117 991.2521 1016.9677 1041.7496 1055.2069 1173.3707 1200.8734 1237.2714 1324.1522 1365.7434 1418.2919 1430.8782 1455.4518 1566.8091 1672.0049 1796.8884 2966.9020 3038.6505 3172.2452 3183.4123 3200.2296 3277.3847 Zero-point correction (Hartree): 0.105913 2-ONO2-3-ene-1-butoxyl_ts1.pttgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41307246 Electronic state : 2-A Cartesian coordinates (Angs): C 1.979480 -1.188835 0.465650 C 0.465233 0.059539 0.653843 O 2.358407 -1.072570 -0.712763 H 2.558097 -0.720988 1.279178 H 1.376080 -2.060380 0.763942 C 0.963190 1.396387 0.426103 O -0.393474 -0.459468 -0.312558 H 0.207165 -0.228785 1.665786 N -1.765920 -0.261368 -0.026443 O -2.470179 -0.666628 -0.887318 O -2.034476 0.264152 1.011596 C 0.837928 2.040988 -0.734573 H 1.488831 1.846446 1.259125 H 0.341434 1.582777 -1.579126 H 1.232623 3.038147 -0.861602 Rotational constants (GHz): 2.4513900 1.1365700 0.9681900 Vibrational harmonic frequencies (cm-1): i550.1594 31.1408 69.6896 81.6550 91.0548 176.5199 214.9372 288.2479 307.5246 427.9033 536.0915 654.1719 682.4775 692.2763 728.9558 800.0444 854.3679 892.2740 988.5601 1006.7841 1027.6871 1043.4100 1149.9328 1177.2092 1246.1244 1315.7468 1373.4014 1432.9045 1440.8114 1453.9284 1578.8919 1660.7296 1787.8689 2935.7201 3006.7846 3180.0317 3180.6506 3201.0546 3275.2839 Zero-point correction (Hartree): 0.104779 2-ONO2-3-ene-1-butoxyl_ts1.tmpgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41468571 Electronic state : 2-A Cartesian coordinates (Angs): C -1.095388 -1.430126 0.350774 C -0.465561 0.142033 -0.653725 O -2.270951 -1.550243 -0.056219 H -0.307017 -2.088230 -0.051750 H -0.902412 -1.033903 1.354566 C -0.903917 1.314986 0.087196 O 0.882738 -0.015164 -0.963166 H -0.997681 -0.098504 -1.564137 N 1.800593 0.003051 0.103987 O 1.356141 -0.014260 1.212403 O 2.923692 0.017301 -0.271550 C -2.186677 1.674263 0.095521 H -0.168223 1.857683 0.665020 H -2.932479 1.098047 -0.437667 H -2.520045 2.535540 0.655723 Rotational constants (GHz): 2.7183700 1.1001100 0.9333000 Vibrational harmonic frequencies (cm-1): i506.4489 61.3541 65.5081 102.6908 130.4274 162.6285 244.4455 322.7499 334.7971 366.8145 449.0652 646.0063 650.2860 666.9887 785.9745 813.5817 888.9453 892.9859 975.9318 986.2823 1007.7603 1130.7952 1158.9698 1203.3378 1241.0547 1324.3329 1361.8269 1405.3579 1436.2782 1465.6315 1577.6681 1666.5195 1789.2971 2947.8325 3059.7495 3169.9547 3205.8518 3214.7892 3268.0124 Zero-point correction (Hartree): 0.105211 2-ONO2-3-ene-1-butoxyl_ts1.tmthp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41382926 Electronic state : 2-A Cartesian coordinates (Angs): C -1.760080 -0.977897 0.392528 C -0.628874 0.227260 -0.722580 O -2.900429 -0.710667 -0.036027 H -1.231532 -1.877968 0.036021 H -1.440076 -0.612649 1.374957 C -0.721125 1.512980 -0.048771 O 0.619669 -0.305557 -1.005684 H -1.226721 0.080986 -1.612474 N 1.482696 -0.564192 0.088018 O 2.611510 -0.678904 -0.254088 O 0.986309 -0.661557 1.165441 C 0.314105 2.268194 0.308732 H -1.739831 1.827067 0.143980 H 1.338989 1.983145 0.107629 H 0.159667 3.219020 0.797172 Rotational constants (GHz): 2.4681700 1.2359200 0.9974700 Vibrational harmonic frequencies (cm-1): i478.8208 54.1652 98.4745 128.9856 132.8965 182.0915 229.3271 293.6489 329.3714 381.4899 548.1305 628.6303 644.1909 657.3936 780.1007 827.8612 875.5745 888.6436 975.8612 992.9390 1039.0063 1057.2403 1147.7515 1181.4716 1238.3723 1310.9093 1370.7215 1428.7855 1442.8179 1460.3713 1582.6579 1681.3806 1793.9258 2948.1182 3062.2267 3174.5615 3198.4352 3206.7716 3265.1825 Zero-point correction (Hartree): 0.105344 2-ONO2-3-ene-1-butoxyl_ts1.tppgm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41874344 Electronic state : 2-A Cartesian coordinates (Angs): C -0.911185 1.377613 -0.671844 C -0.435664 -0.316178 0.167633 O -1.877369 1.797138 -0.001788 H 0.085125 1.825659 -0.528995 H -1.081196 0.938312 -1.667118 C -1.495509 -1.245353 -0.174813 O 0.763500 -0.684508 -0.421240 H -0.348157 0.047992 1.181669 N 1.927795 -0.096628 0.118961 O 1.796125 0.613083 1.067884 O 2.901318 -0.417108 -0.475509 C -2.683704 -1.201914 0.424544 H -1.291147 -1.938286 -0.981596 H -2.895388 -0.472685 1.195769 H -3.476029 -1.878446 0.139649 Rotational constants (GHz): 2.8139100 1.0254000 0.8532200 Vibrational harmonic frequencies (cm-1): i487.0221 66.7574 82.6101 91.8880 133.6442 172.8447 219.4748 311.3101 356.6003 397.4918 410.3066 649.9092 658.1403 682.3192 749.0451 801.5059 905.0708 933.2769 977.4226 984.7342 1014.1117 1139.4126 1170.1626 1207.6441 1239.7209 1309.8846 1346.8677 1400.4610 1439.9595 1464.6270 1572.2886 1675.1699 1794.8993 2945.7682 3017.1202 3174.5849 3199.8364 3217.4648 3270.4826 Zero-point correction (Hartree): 0.105217 2-ONO2-3-ene-1-butoxyl_ts1.tppgp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.41968293 Electronic state : 2-A Cartesian coordinates (Angs): C 1.112666 -1.419398 -0.695444 C 0.510486 0.084814 0.435692 O 2.062710 -1.922301 -0.065191 H 0.125188 -1.909274 -0.674785 H 1.300783 -0.788973 -1.577696 C 1.649907 0.979145 0.456305 O -0.585056 0.620794 -0.210596 H 0.278415 -0.505632 1.310731 N -1.827034 -0.003763 0.044333 O -1.839357 -0.908381 0.820233 O -2.704691 0.491410 -0.578047 C 1.677672 2.191781 -0.095161 H 2.524361 0.554183 0.932198 H 0.812755 2.613668 -0.587658 H 2.574491 2.792129 -0.052667 Rotational constants (GHz): 2.2129600 1.1893400 0.8620400 Vibrational harmonic frequencies (cm-1): i463.3055 62.1349 80.3435 95.5177 140.6790 175.7179 201.1416 309.8803 357.3691 368.0521 530.5597 623.1026 656.9797 689.4445 770.6351 800.7860 903.8854 909.2350 983.2205 1020.5550 1043.1847 1059.8456 1160.1107 1196.9091 1240.0554 1319.4051 1364.4020 1427.2413 1444.8430 1458.1295 1580.5211 1674.0908 1796.4540 2944.5459 3020.6184 3182.5250 3206.6560 3220.9955 3274.7035 Zero-point correction (Hartree): 0.105467 ################################################################################# 2-ONO2-2-OH-1-ethoxy (beta -OH) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-2-OH-1-ethoxyl.mttt 3.489e+40 0.00 0.00 3.489e+40 56.6 2-ONO2-2-OH-1-ethoxyl.ttpt 3.695e+40 0.55 0.55 1.454e+40 23.6 2-ONO2-2-OH-1-ethoxyl.pttp 4.092e+40 0.84 0.84 9.899e+39 16.1 2-ONO2-2-OH-1-ethoxyl.ppmm 3.364e+40 2.19 2.19 8.305e+38 1.35 2-ONO2-2-OH-1-ethoxyl.mppp 6.120e+40 2.81 2.81 5.289e+38 0.859 2-ONO2-2-OH-1-ethoxyl.pmpp 2.089e+40 2.24 2.24 4.753e+38 0.772 2-ONO2-2-OH-1-ethoxyl.tmtp 4.450e+40 3.36 3.36 1.524e+38 0.247 2-ONO2-2-OH-1-ethoxyl.mptt 1.122e+41 4.08 4.08 1.135e+38 0.184 2-ONO2-2-OH-1-ethoxyl.tpmt 5.342e+40 3.85 3.85 8.029e+37 0.13 2-ONO2-2-OH-1-ethoxyl.tmpt 4.039e+40 4.32 4.32 2.731e+37 0.0443 2-ONO2-2-OH-1-ethoxyl.mmtt 8.562e+40 4.85 4.85 2.357e+37 0.0383 2-ONO2-2-OH-1-ethoxyl.tpmp 4.923e+40 4.69 4.69 1.791e+37 0.0291 2-ONO2-2-OH-1-ethoxyl.pptt 4.828e+40 5.11 5.11 8.616e+36 0.014 2-ONO2-2-OH-1-ethoxyl.mtpt 3.032e+40 5.21 5.21 4.572e+36 0.00742 2-ONO2-2-OH-1-ethoxyl.tttt 3.367e+40 5.65 5.65 2.426e+36 0.00394 2-ONO2-2-OH-1-ethoxyl.mpmp 8.271e+40 7.29 7.29 3.721e+35 0.000604 2-ONO2-2-OH-1-ethoxyl.pttt 2.808e+40 6.66 6.66 3.643e+35 0.000591 2-ONO2-2-OH-1-ethoxyl.ppmp 3.534e+40 7.99 7.99 4.914e+34 7.98e-05 2-ONO2-2-OH-1-ethoxyl.pmmt 3.655e+40 8.20 8.20 3.555e+34 5.77e-05 2-ONO2-2-OH-1-ethoxyl.ppmt 5.282e+40 9.75 9.75 3.734e+33 6.06e-06 Total 6.159e+40 100 2-ONO2-2-OH-1-ethoxyl.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28063250 Electronic state : 2-A Cartesian coordinates (Angs): C 1.629417 0.546160 0.236721 C 0.904431 -0.611171 -0.453358 O 1.350601 1.771613 -0.272567 H 1.392083 0.555690 1.308927 H 2.711984 0.358889 0.185855 O 0.976756 -1.710732 0.376489 O -0.438925 -0.321809 -0.876001 H 1.353072 -0.796423 -1.431758 N -1.346007 0.104598 0.091086 O -2.443653 0.236660 -0.342604 O -0.942773 0.280265 1.203148 H 0.745762 -2.508256 -0.108526 Rotational constants (GHz): 3.0768600 1.7823000 1.4347800 Vibrational harmonic frequencies (cm-1): 35.5300 61.6899 158.1478 239.4649 277.2841 381.8975 420.7054 457.7125 560.0540 597.1849 656.9267 809.9871 825.8051 895.5009 927.5771 1070.5779 1114.2746 1145.5788 1188.7923 1280.3605 1344.9351 1381.8048 1393.4607 1441.7617 1455.1599 1774.3487 2993.1689 3023.6126 3089.4969 3868.1222 Zero-point correction (Hartree): 0.079442 2-ONO2-2-OH-1-ethoxyl.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27681500 Electronic state : 2-A Cartesian coordinates (Angs): C 1.415772 0.608321 0.560626 C 0.844532 -0.513669 -0.320457 O 1.452833 1.835167 -0.029116 H 0.916461 0.637430 1.539376 H 2.474342 0.365991 0.754603 O 1.568515 -1.683234 -0.274558 O -0.483342 -0.904647 0.134884 H 0.786991 -0.183629 -1.354936 N -1.466199 0.048316 -0.032046 O -1.140304 1.085641 -0.540677 O -2.533460 -0.297157 0.361208 H 1.609846 -2.012068 0.630331 Rotational constants (GHz): 3.0959200 1.7336000 1.2094000 Vibrational harmonic frequencies (cm-1): 51.3009 83.3655 103.2964 205.6816 289.9219 332.3424 385.7428 441.5925 505.6346 631.3785 775.2837 816.0355 834.3990 967.8690 986.8068 1037.6578 1108.0219 1165.3294 1205.5317 1277.0458 1343.6272 1382.0377 1382.6355 1417.0896 1435.1527 1758.6622 2964.0900 3019.6332 3153.2396 3839.0024 Zero-point correction (Hartree): 0.079507 2-ONO2-2-OH-1-ethoxyl.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28375711 Electronic state : 2-A Cartesian coordinates (Angs): C -2.045427 0.149676 -0.172691 C -0.707186 -0.485868 0.182661 O -2.256572 1.369227 0.394615 H -2.167134 0.217430 -1.265107 H -2.849585 -0.517122 0.174737 O -0.593760 -1.787523 -0.267621 O 0.256143 0.363493 -0.447417 H -0.545213 -0.491215 1.256271 N 1.563715 0.239952 0.040571 O 1.725163 -0.404321 1.031991 O 2.353931 0.827437 -0.622976 H -0.747624 -1.818111 -1.218463 Rotational constants (GHz): 3.6086300 1.3889100 1.1676000 Vibrational harmonic frequencies (cm-1): 67.0335 80.9467 131.7339 224.3016 229.1081 337.2445 436.7904 461.4492 532.0631 606.7820 652.5900 759.8508 819.4287 920.2620 978.8532 1075.0111 1104.1864 1140.5900 1202.0564 1278.9812 1356.1462 1374.0128 1397.8787 1427.3665 1444.1421 1782.8049 2976.2255 3010.5638 3169.0160 3837.4406 Zero-point correction (Hartree): 0.079314 2-ONO2-2-OH-1-ethoxyl.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28185143 Electronic state : 2-A Cartesian coordinates (Angs): C -1.644672 0.821552 -0.154244 C -0.923295 -0.446135 0.278484 O -0.856846 1.929891 -0.123286 H -1.963705 0.690713 -1.202448 H -2.565268 0.965570 0.424944 O -1.739507 -1.513209 -0.023743 O 0.268925 -0.573578 -0.530637 H -0.621270 -0.410756 1.322215 N 1.453058 -0.106472 0.030910 O 2.352001 -0.101362 -0.744663 O 1.448607 0.204066 1.187191 H -1.398797 -2.319192 0.374573 Rotational constants (GHz): 3.1414800 1.6353900 1.3021400 Vibrational harmonic frequencies (cm-1): 35.6339 61.5572 133.4043 229.5704 282.4611 345.1595 391.8205 454.2357 556.6400 587.9917 711.3791 786.1554 812.3286 950.2381 958.0051 1043.6261 1109.3647 1157.2426 1208.1556 1282.0951 1345.6392 1365.1610 1375.9542 1431.5352 1462.5618 1768.9960 2966.4017 3037.1170 3145.0544 3871.6203 Zero-point correction (Hartree): 0.079433 2-ONO2-2-OH-1-ethoxyl.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28272353 Electronic state : 2-A Cartesian coordinates (Angs): C 2.084463 -0.104648 -0.222444 C 0.716134 0.460303 0.169727 O 2.259586 -1.284051 0.460723 H 2.074185 -0.257355 -1.306342 H 2.817214 0.655637 0.061056 O 0.592033 1.696774 -0.413720 O -0.231008 -0.486428 -0.368540 H 0.588240 0.482191 1.251025 N -1.533403 -0.256284 0.027580 O -1.736601 0.699687 0.734229 O -2.307344 -1.047175 -0.395345 H -0.162721 2.149135 -0.021268 Rotational constants (GHz): 3.7673700 1.4485000 1.1598600 Vibrational harmonic frequencies (cm-1): 84.5177 111.4905 129.0344 226.0312 258.8933 417.3031 459.1889 478.1066 527.0546 670.6956 758.1348 823.9029 932.9154 957.5154 1002.3424 1116.3132 1175.8714 1181.4171 1273.8870 1323.4448 1369.8224 1414.2469 1439.2615 1488.8089 1537.4201 1766.1190 3034.8882 3106.3234 3126.2998 3846.7466 Zero-point correction (Hartree): 0.082101 2-ONO2-2-OH-1-ethoxyl.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.61380697 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.53356246 T1 diagnostic: 0.022443 E(MP2/Aug-CC-pVTZ) (Hartree): -508.51970724 E(MP3/Aug-CC-pVTZ) (Hartree): -508.51590944 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.52599839 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.52042896 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.82019357 E(UHF/Aug-CC-pVTZ) (Hartree): -506.81284622 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28860576 Electronic state : 2-A Cartesian coordinates (Angs): C 2.056407 -0.097380 -0.200481 C 0.699286 0.472411 0.175362 O 2.372053 -1.255810 0.438757 H 2.113397 -0.245656 -1.288648 H 2.827239 0.651997 0.031805 O 0.569047 1.707999 -0.414472 O -0.241949 -0.482997 -0.363891 H 0.561563 0.495023 1.256199 N -1.546100 -0.272698 0.029573 O -2.306738 -1.085292 -0.378600 O -1.768028 0.692393 0.717994 H -0.208736 2.146994 -0.053961 Rotational constants (GHz): 3.7753900 1.4171500 1.1349500 Vibrational harmonic frequencies (cm-1): 82.4754 111.0386 126.6784 222.5713 253.5293 423.5638 443.0275 484.0501 530.3804 573.9877 686.5679 764.4795 825.8294 950.8772 957.8245 1045.6240 1106.4340 1176.8274 1189.0783 1266.6529 1347.0570 1369.5033 1394.3413 1430.8622 1467.9969 1762.7789 2990.9328 3021.2121 3117.8700 3850.9465 Zero-point correction (Hartree): 0.079679 2-ONO2-2-OH-1-ethoxyl.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27605953 Electronic state : 2-A Cartesian coordinates (Angs): C -1.547567 0.385358 0.723949 C -0.742917 -0.863400 0.337062 O -1.840563 1.254264 -0.278932 H -2.535518 0.035611 1.065914 H -1.077340 0.874780 1.585226 O -0.984053 -1.192250 -0.972568 O 0.674724 -0.779022 0.618084 H -0.994691 -1.669191 1.031259 N 1.383018 0.242694 -0.015214 O 0.753952 1.123762 -0.518520 O 2.560516 0.093665 0.053212 H -0.647282 -2.075156 -1.152170 Rotational constants (GHz): 3.6689200 1.6712900 1.4060500 Vibrational harmonic frequencies (cm-1): 57.0854 120.9526 129.9671 214.3510 287.1748 348.1370 393.0487 490.2147 609.4345 662.8150 770.1098 814.6931 856.6471 917.4159 941.4988 1009.8862 1117.9235 1203.6030 1222.4938 1240.2547 1381.5470 1395.4314 1396.8437 1432.6196 1452.8899 1774.5638 2976.4252 3044.7162 3074.9490 3864.8283 Zero-point correction (Hartree): 0.080197 2-ONO2-2-OH-1-ethoxyl.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28604350 Electronic state : 2-A Cartesian coordinates (Angs): C -1.495736 -0.302145 -0.827831 C -0.730398 0.909408 -0.260670 O -1.854679 -1.221687 0.111467 H -2.455975 0.062521 -1.228517 H -0.962203 -0.757619 -1.669025 O -0.987399 1.119739 1.060241 O 0.696423 0.844903 -0.549582 H -0.972081 1.810975 -0.820167 N 1.383319 -0.205131 0.021335 O 0.739915 -1.039924 0.601226 O 2.557659 -0.150963 -0.145138 H -1.151525 0.259915 1.473652 Rotational constants (GHz): 3.7769600 1.6504800 1.4460800 Vibrational harmonic frequencies (cm-1): 72.9254 134.5571 144.7429 231.1971 309.4729 365.1403 469.9701 518.2641 619.0304 686.9810 760.9741 822.5149 860.8311 928.8424 945.0562 1000.5101 1110.8147 1195.0787 1205.8745 1303.6200 1371.7774 1382.7401 1391.2596 1435.4313 1454.2199 1759.8933 2974.2990 3054.7792 3133.4666 3773.3071 Zero-point correction (Hartree): 0.080687 2-ONO2-2-OH-1-ethoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28567771 Electronic state : 2-A Cartesian coordinates (Angs): C 1.347623 -0.944225 0.231739 C 0.706372 0.408653 0.539276 O 2.094083 -0.907889 -0.911026 H 2.048946 -1.197207 1.044130 H 0.618179 -1.760880 0.199284 O 1.567060 1.438910 0.301860 O -0.420305 0.623449 -0.374891 H 0.331487 0.473812 1.556065 N -1.576836 -0.036642 -0.040711 O -1.549024 -0.752699 0.928272 O -2.484870 0.187626 -0.773501 H 2.059714 1.239029 -0.506308 Rotational constants (GHz): 3.9035800 1.3695900 1.2569900 Vibrational harmonic frequencies (cm-1): 70.8227 103.9517 130.3038 248.2028 291.3666 359.9186 424.3606 510.8221 583.8408 732.2923 778.1096 791.9079 825.2998 897.7517 971.0838 994.1871 1087.7636 1168.6872 1207.3025 1320.4596 1358.2103 1368.6247 1395.2078 1421.8155 1452.2334 1750.6814 2972.8926 3055.5696 3165.5910 3783.7392 Zero-point correction (Hartree): 0.080244 2-ONO2-2-OH-1-ethoxyl.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27860791 Electronic state : 2-A Cartesian coordinates (Angs): C 1.402466 -0.959366 0.330080 C 0.737175 0.425766 0.497533 O 1.902504 -1.021242 -0.940436 H 2.176399 -1.034023 1.100622 H 0.620703 -1.710642 0.482904 O 1.582967 1.467686 0.233133 O -0.371986 0.561886 -0.424926 H 0.367716 0.524973 1.513757 N -1.556384 -0.024348 -0.025919 O -1.560760 -0.613274 1.022350 O -2.443071 0.136928 -0.797972 H 2.014795 1.335859 -0.618718 Rotational constants (GHz): 3.7434300 1.4003600 1.2964500 Vibrational harmonic frequencies (cm-1): 71.8915 91.7631 145.5709 251.3222 271.5246 360.8187 415.3539 461.1352 587.8686 685.4876 778.0164 818.7184 874.8582 967.7206 990.0398 1023.7947 1131.2194 1202.0962 1298.1070 1353.8890 1360.6329 1408.7192 1433.5562 1500.0940 1753.3338 1789.4045 3034.1928 3109.4378 3165.2632 3836.8959 Zero-point correction (Hartree): 0.082408 2-ONO2-2-OH-1-ethoxyl.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27478554 Electronic state : 2-A Cartesian coordinates (Angs): C 1.442537 -0.921373 0.368799 C 0.755053 0.444887 0.464631 O 1.856180 -1.115475 -0.925050 H 2.297587 -0.866662 1.052298 H 0.726597 -1.678806 0.699112 O 1.628900 1.423305 0.068023 O -0.368299 0.528904 -0.455849 H 0.370371 0.579324 1.475152 N -1.549121 -0.037839 -0.016375 O -1.541857 -0.586516 1.053070 O -2.446770 0.099681 -0.780913 H 1.238522 2.290738 0.213235 Rotational constants (GHz): 3.6958200 1.4084500 1.2938500 Vibrational harmonic frequencies (cm-1): 63.7744 76.9005 137.7632 248.8201 262.7776 337.1105 366.6662 435.2211 581.8251 669.5915 780.4880 819.5137 888.6731 965.1800 973.6853 1085.8804 1128.7587 1238.6018 1248.4226 1341.6524 1364.8101 1408.0691 1443.9636 1469.6034 1533.2279 1760.1787 3025.1452 3094.8149 3115.9459 3862.1095 Zero-point correction (Hartree): 0.081397 2-ONO2-2-OH-1-ethoxyl.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28034350 Electronic state : 2-A Cartesian coordinates (Angs): C 1.434422 -0.878210 0.346552 C 0.754715 0.476480 0.474706 O 1.797578 -1.196395 -0.926014 H 2.307433 -0.905540 1.012816 H 0.758961 -1.671856 0.698417 O 1.638738 1.440054 0.054506 O -0.380631 0.579960 -0.434672 H 0.382300 0.639197 1.487154 N -1.533601 -0.038665 -0.010261 O -2.459823 0.135351 -0.733324 O -1.483220 -0.670888 1.013354 H 1.250537 2.314581 0.155095 Rotational constants (GHz): 3.6103400 1.4418500 1.2914200 Vibrational harmonic frequencies (cm-1): 67.9928 83.3320 144.8206 241.3252 258.1677 335.1320 355.7240 432.9823 573.4525 695.5117 735.4825 793.5429 823.3665 891.3070 976.2929 997.8004 1099.1634 1149.5113 1230.2803 1270.9976 1361.8831 1372.6410 1388.0603 1434.0397 1463.4740 1753.5840 2995.8667 3032.0244 3100.9660 3864.9441 Zero-point correction (Hartree): 0.079562 2-ONO2-2-OH-1-ethoxyl.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28777555 Electronic state : 2-A Cartesian coordinates (Angs): C 1.928497 -0.287120 0.670383 C 0.636902 0.464899 0.351545 O 2.542608 -0.762024 -0.452383 H 2.642725 0.428417 1.110590 H 1.776746 -1.080145 1.410650 O 0.778171 1.291482 -0.733028 O -0.307954 -0.590038 0.085049 H 0.282248 1.052923 1.193408 N -1.638823 -0.170636 0.027674 O -2.365897 -1.006197 -0.401717 O -1.888172 0.929420 0.421434 H 1.307606 0.825447 -1.394757 Rotational constants (GHz): 4.6140100 1.2929300 1.1518400 Vibrational harmonic frequencies (cm-1): 74.6277 96.2740 106.8621 219.7252 303.9956 334.7284 470.8840 511.2970 613.0854 689.3458 778.1016 807.3096 822.6869 930.3190 945.2154 999.0743 1086.9505 1161.0549 1202.3792 1293.1486 1361.6033 1376.3157 1381.9532 1423.8844 1455.0355 1777.6577 2973.0039 3054.2017 3159.3588 3788.4130 Zero-point correction (Hartree): 0.080188 2-ONO2-2-OH-1-ethoxyl.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28039533 Electronic state : 2-A Cartesian coordinates (Angs): C 1.998402 -0.282037 0.607522 C 0.667859 0.438440 0.383412 O 2.387723 -0.865967 -0.572836 H 2.705650 0.488559 0.931246 H 1.838081 -1.026793 1.393654 O 0.795824 1.361028 -0.621293 O -0.264497 -0.614412 0.041101 H 0.334715 0.878916 1.323654 N -1.580136 -0.201802 0.017895 O -2.347423 -1.066425 -0.242281 O -1.801750 0.959953 0.256463 H 0.025923 1.940096 -0.608641 Rotational constants (GHz): 4.4063800 1.3809500 1.1703700 Vibrational harmonic frequencies (cm-1): 90.6770 113.1788 119.5991 220.8680 284.3584 347.7783 464.5922 488.4728 591.4943 701.8039 770.4724 824.5937 923.8146 955.7493 964.4457 1092.2329 1127.9514 1226.6116 1261.3564 1343.4075 1365.3112 1417.1528 1440.2150 1516.3652 1554.8661 1764.6479 3024.9702 3087.8558 3104.3523 3843.1469 Zero-point correction (Hartree): 0.082088 2-ONO2-2-OH-1-ethoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28170268 Electronic state : 2-A Cartesian coordinates (Angs): C -1.462816 -0.729926 -0.018560 C -0.720749 0.569071 -0.328939 O -2.798710 -0.610678 -0.259746 H -1.054594 -1.573121 -0.591842 H -1.342104 -0.997597 1.039636 O -0.740398 1.384268 0.780681 O 0.622718 0.400854 -0.839380 H -1.193279 1.030430 -1.198127 N 1.525597 -0.235767 0.005750 O 1.081619 -0.841711 0.937627 O 2.655074 -0.099884 -0.336010 H -0.550242 2.292995 0.529715 Rotational constants (GHz): 4.4318600 1.3188300 1.2255800 Vibrational harmonic frequencies (cm-1): 59.3914 113.0382 136.8987 207.7846 311.5694 364.2152 414.7373 443.8940 498.5191 669.4934 696.9532 795.7350 840.1852 925.3950 971.1973 1032.6319 1098.5749 1116.4937 1215.7435 1293.5177 1333.4859 1368.4275 1392.0435 1428.5630 1461.3916 1771.8786 3003.0807 3036.1418 3100.6055 3866.8192 Zero-point correction (Hartree): 0.079664 2-ONO2-2-OH-1-ethoxyl.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28322216 Electronic state : 2-A Cartesian coordinates (Angs): C -1.442234 -0.765445 0.091920 C -0.726842 0.451566 -0.499809 O -2.796246 -0.658390 -0.015583 H -1.111428 -1.690950 -0.402383 H -1.204807 -0.900260 1.156728 O -0.771326 1.580451 0.273496 O 0.627185 0.123998 -0.934886 H -1.184393 0.692797 -1.457081 N 1.522040 -0.178991 0.062193 O 2.623517 -0.380819 -0.326984 O 1.109611 -0.207008 1.197303 H -0.481128 1.368764 1.167950 Rotational constants (GHz): 4.4284700 1.3071600 1.2486000 Vibrational harmonic frequencies (cm-1): 65.8549 77.5801 144.0960 224.1114 297.2461 407.5138 430.1974 475.4036 484.4144 620.1238 688.0663 809.5464 831.6617 935.6808 954.9557 1008.6160 1103.4466 1136.3965 1207.5474 1324.4618 1334.1200 1372.4529 1408.0141 1424.5196 1446.8022 1757.5419 2988.3046 3021.1122 3145.4945 3838.1588 Zero-point correction (Hartree): 0.079653 2-ONO2-2-OH-1-ethoxyl.tpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28087651 Electronic state : 2-A Cartesian coordinates (Angs): C -1.369741 -0.660354 0.536148 C -0.694754 0.402087 -0.321649 O -2.574882 -1.054997 0.041715 H -0.741363 -1.564648 0.575425 H -1.461545 -0.311819 1.577341 O -1.385055 1.584325 -0.363816 O 0.600649 0.722555 0.273708 H -0.544387 0.060822 -1.341520 N 1.626787 -0.147690 -0.025142 O 1.359083 -1.114773 -0.687765 O 2.673601 0.180714 0.430332 H -1.640412 1.856486 0.524358 Rotational constants (GHz): 4.0862500 1.3271500 1.1045200 Vibrational harmonic frequencies (cm-1): 75.5310 93.4386 115.4223 242.6232 260.1325 346.0516 412.1254 434.9512 475.0265 658.6912 721.1847 769.6356 820.4502 962.7927 987.8976 1007.8534 1100.9244 1146.1862 1214.3925 1311.9489 1345.7831 1366.3272 1390.5437 1419.5281 1444.7703 1756.1189 2969.6589 3005.1097 3167.5528 3840.0753 Zero-point correction (Hartree): 0.079423 2-ONO2-2-OH-1-ethoxyl.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28213723 Electronic state : 2-A Cartesian coordinates (Angs): C -1.398187 -0.644963 0.550835 C -0.697531 0.413322 -0.283408 O -2.559286 -1.076337 -0.015584 H -0.751206 -1.525471 0.677137 H -1.589082 -0.250127 1.559019 O -1.413942 1.578215 -0.182803 O 0.610670 0.714947 0.298982 H -0.546438 0.079524 -1.309037 N 1.622385 -0.161337 -0.028346 O 1.331898 -1.128779 -0.681417 O 2.684502 0.162543 0.395131 H -1.126399 2.210554 -0.847731 Rotational constants (GHz): 4.0771600 1.3341400 1.1003100 Vibrational harmonic frequencies (cm-1): 72.5903 87.5811 117.1967 247.5897 263.4791 367.6510 401.3222 411.9941 452.9526 635.8913 694.2220 771.4269 822.5367 965.8966 998.6907 1013.2896 1100.1276 1126.4791 1231.7331 1305.4098 1333.7504 1362.4701 1389.9946 1419.1286 1473.2587 1753.7144 2990.0433 3026.1778 3123.4576 3868.2427 Zero-point correction (Hartree): 0.079345 2-ONO2-2-OH-1-ethoxyl.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28779358 Electronic state : 2-A Cartesian coordinates (Angs): C -1.878706 -0.711152 0.094326 C -0.666285 0.176664 -0.138775 O -3.025519 -0.173614 -0.405577 H -1.731174 -1.700613 -0.361397 H -2.002044 -0.889570 1.172512 O -0.745729 1.261785 0.697653 O 0.453209 -0.679224 0.195155 H -0.576093 0.459222 -1.187468 N 1.687942 -0.132024 -0.087580 O 1.706913 0.964957 -0.584046 O 2.598503 -0.833958 0.204336 H -0.135352 1.942479 0.395937 Rotational constants (GHz): 5.3538700 1.1786700 1.0489600 Vibrational harmonic frequencies (cm-1): 77.8535 103.7484 142.4853 177.4373 308.2037 374.4060 445.4521 466.9248 490.2784 646.1872 730.3897 750.4882 825.9609 948.9413 982.3304 1030.0533 1105.1737 1129.7104 1208.7382 1302.2613 1342.0042 1366.6140 1391.8835 1430.8478 1470.4684 1763.7982 2992.0956 3025.2112 3117.8989 3857.1895 Zero-point correction (Hartree): 0.079747 2-ONO2-2-OH-1-ethoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28198731 Electronic state : 2-A Cartesian coordinates (Angs): C -1.870186 -0.775410 0.093058 C -0.675116 0.160027 -0.128280 O -2.966119 -0.125177 -0.422719 H -1.663235 -1.713364 -0.429272 H -1.960295 -0.928987 1.173026 O -0.773800 1.233322 0.715715 O 0.452028 -0.684580 0.201806 H -0.586065 0.448651 -1.174762 N 1.678233 -0.117058 -0.089646 O 2.599170 -0.807209 0.193893 O 1.676530 0.981459 -0.582724 H -0.168706 1.922876 0.422095 Rotational constants (GHz): 5.3413300 1.1984800 1.0668300 Vibrational harmonic frequencies (cm-1): 80.8603 102.4382 140.0070 185.8226 311.9076 351.8714 443.1451 458.1790 535.8969 711.8371 751.9061 823.3366 933.6451 962.4898 1008.8959 1085.8992 1133.6773 1210.3552 1305.4421 1314.5762 1368.6524 1415.3191 1443.7255 1510.3511 1547.5987 1767.2640 3032.7969 3107.9892 3125.2630 3850.0765 Zero-point correction (Hartree): 0.082062 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 2-ONO2-2-OH-1-ethoxyl_ts1.tttm 1.295e+41 0.06 0.06 1.179e+41 35.7 2-ONO2-2-OH-1-ethoxyl_ts1.pptp 7.936e+40 0.00 0.00 7.936e+40 24 2-ONO2-2-OH-1-ethoxyl_ts1.pttp 1.225e+41 0.48 0.48 5.437e+40 16.4 2-ONO2-2-OH-1-ethoxyl_ts1.tpmm 8.963e+40 0.38 0.38 4.688e+40 14.2 2-ONO2-2-OH-1-ethoxyl_ts1.mmtp 2.862e+40 0.85 0.85 6.839e+39 2.07 2-ONO2-2-OH-1-ethoxyl_ts1.tmtm 6.939e+40 1.49 1.49 5.624e+39 1.7 2-ONO2-2-OH-1-ethoxyl_ts1.pmmp 5.624e+40 1.50 1.50 4.451e+39 1.35 2-ONO2-2-OH-1-ethoxyl_ts1.mttp 2.104e+41 2.29 2.29 4.373e+39 1.32 2-ONO2-2-OH-1-ethoxyl_ts1.pmpp 1.000e+41 1.94 1.94 3.769e+39 1.14 2-ONO2-2-OH-1-ethoxyl_ts1.mppp 1.123e+41 2.10 2.10 3.235e+39 0.978 2-ONO2-2-OH-1-ethoxyl_ts1.ttmp 2.021e+41 2.55 2.55 2.716e+39 0.821 2-ONO2-2-OH-1-ethoxyl_ts1.mttm 1.730e+41 3.36 3.36 5.955e+38 0.18 2-ONO2-2-OH-1-ethoxyl_ts1.tmmp 8.400e+40 3.05 3.05 4.838e+38 0.146 2-ONO2-2-OH-1-ethoxyl_ts1.mppm 1.165e+41 4.31 4.31 8.050e+37 0.0243 2-ONO2-2-OH-1-ethoxyl_ts1.mmtm 5.192e+40 5.31 5.31 6.644e+36 0.00201 Total 3.307e+41 100 2-ONO2-2-OH-1-ethoxyl_ts1.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25369530 Electronic state : 2-A Cartesian coordinates (Angs): C 1.583566 1.083465 0.280023 C 0.901065 -0.704103 -0.547573 O 0.830451 1.907310 -0.246061 H 1.409010 0.730165 1.305879 H 2.610447 0.944713 -0.101202 O 1.109401 -1.721971 0.309628 O -0.399661 -0.530312 -0.900561 H 1.508390 -0.665003 -1.446107 N -1.291576 -0.041405 0.127139 O -2.340049 0.253134 -0.324839 O -0.880129 -0.039572 1.238547 H 2.045300 -1.944926 0.343046 Rotational constants (GHz): 2.6982700 1.9304600 1.4510600 Vibrational harmonic frequencies (cm-1): i299.0762 59.4712 124.6946 156.3613 177.8519 250.5837 281.5949 344.1995 420.8334 480.2064 584.5212 656.8067 751.4885 782.0683 848.1047 981.6840 1080.0835 1142.8809 1235.4958 1245.5350 1273.8195 1374.2430 1462.0698 1477.8304 1622.6018 1827.5917 2934.2878 3030.6592 3165.3130 3866.2301 Zero-point correction (Hartree): 0.076636 2-ONO2-2-OH-1-ethoxyl_ts1.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26162285 Electronic state : 2-A Cartesian coordinates (Angs): C 1.515614 1.165792 0.300813 C 0.966183 -0.649142 -0.601327 O 0.617408 1.921061 -0.076256 H 1.490912 0.719280 1.306779 H 2.503822 1.175029 -0.185189 O 1.293337 -1.658100 0.208914 O -0.359100 -0.480363 -0.961354 H 1.563843 -0.601078 -1.500919 N -1.234504 -0.115158 0.085424 O -2.255243 0.324397 -0.299423 O -0.860613 -0.348581 1.203850 H 0.705864 -1.654335 0.978590 Rotational constants (GHz): 2.6945700 2.0199800 1.5026000 Vibrational harmonic frequencies (cm-1): i299.1301 77.1840 124.9660 154.0062 200.0888 274.5805 331.5292 416.9045 462.5454 554.8476 630.2919 666.3913 757.4008 789.5074 883.2904 975.1292 1048.3458 1141.9524 1228.5308 1238.3257 1312.9232 1391.6914 1443.5159 1475.6798 1630.3536 1803.4374 2954.6622 3025.8236 3223.0065 3781.9504 Zero-point correction (Hartree): 0.077455 2-ONO2-2-OH-1-ethoxyl_ts1.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25491077 Electronic state : 2-A Cartesian coordinates (Angs): C -1.446367 1.390924 -0.216022 C -0.926123 -0.628496 0.302409 O -0.402536 2.006423 -0.034507 H -1.722265 1.012432 -1.213767 H -2.270238 1.435233 0.518427 O -1.889935 -1.454204 -0.134552 O 0.176353 -0.801355 -0.488500 H -0.744050 -0.527015 1.365871 N 1.377690 -0.248354 0.037814 O 1.395262 -0.009581 1.203386 O 2.211639 -0.147789 -0.791776 H -2.598603 -1.504696 0.514039 Rotational constants (GHz): 2.7142400 1.7454900 1.2956500 Vibrational harmonic frequencies (cm-1): i282.5082 65.3645 87.9758 102.4523 166.1960 248.6204 265.2263 315.8688 337.5642 447.0082 596.4179 647.3211 761.9854 789.4408 898.6383 959.0803 1096.3719 1132.4864 1243.0300 1246.3950 1296.5752 1363.8254 1465.0099 1487.7348 1656.5897 1812.5467 2927.3569 3000.5325 3180.2077 3876.6187 Zero-point correction (Hartree): 0.076260 2-ONO2-2-OH-1-ethoxyl_ts1.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25850186 Electronic state : 2-A Cartesian coordinates (Angs): C -1.417046 1.421202 -0.146106 C -0.950655 -0.620743 0.358424 O -0.326574 1.978759 -0.148419 H -1.866077 1.050586 -1.084977 H -2.114393 1.517200 0.701691 O -1.978444 -1.396338 -0.000883 O 0.148799 -0.837011 -0.439359 H -0.779470 -0.549154 1.423237 N 1.364319 -0.261677 0.039594 O 1.398420 0.018236 1.193746 O 2.181700 -0.194774 -0.809508 H -1.975291 -1.540620 -0.955637 Rotational constants (GHz): 2.7359000 1.7518500 1.3063200 Vibrational harmonic frequencies (cm-1): i279.8577 63.4626 78.6802 107.5184 167.5018 249.3179 278.8542 332.6350 398.2529 438.0135 592.2546 644.1902 760.4535 786.9238 882.6060 961.6367 1106.0963 1127.7627 1211.7483 1240.1253 1346.4076 1358.3834 1441.3879 1484.8396 1659.2618 1817.3837 2926.5191 2999.7750 3221.5605 3822.0088 Zero-point correction (Hartree): 0.076331 2-ONO2-2-OH-1-ethoxyl_ts1.mttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25624304 Electronic state : 2-A Cartesian coordinates (Angs): C 2.381785 -0.275691 -0.254648 C 0.540551 0.572365 0.169211 O 2.474418 -1.229230 0.517801 H 2.084758 -0.419132 -1.305890 H 2.899268 0.675655 -0.039949 O 0.475119 1.757390 -0.462606 O -0.267573 -0.356856 -0.406029 H 0.592038 0.569272 1.251633 N -1.652802 -0.287710 0.043861 O -2.342917 -1.049917 -0.530180 O -1.885639 0.497362 0.906883 H 0.832272 2.458130 0.092854 Rotational constants (GHz): 3.5451400 1.2532700 1.0507600 Vibrational harmonic frequencies (cm-1): i343.5722 62.1093 67.1672 102.4893 151.1846 188.1128 320.7372 353.6255 427.1286 499.9349 614.5304 646.9805 683.1142 786.3233 816.7532 925.9622 1093.2391 1153.2114 1236.3173 1242.2802 1279.6804 1376.1741 1465.9840 1473.1857 1625.1581 1819.8833 2929.6943 3006.8308 3183.0520 3863.0609 Zero-point correction (Hartree): 0.076077 2-ONO2-2-OH-1-ethoxyl_ts1.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25788294 Electronic state : 2-A Cartesian coordinates (Angs): C 2.378456 -0.310343 -0.171265 C 0.558711 0.615406 0.202227 O 2.308905 -1.388449 0.416080 H 2.210134 -0.251222 -1.261361 H 2.915167 0.545541 0.268462 O 0.635185 1.874380 -0.256047 O -0.275902 -0.213519 -0.487591 H 0.550109 0.543971 1.280080 N -1.648182 -0.271757 0.033783 O -2.335600 -0.963984 -0.625792 O -1.861729 0.359663 1.015626 H 0.471978 1.888899 -1.207635 Rotational constants (GHz): 3.3331400 1.2792700 1.0647000 Vibrational harmonic frequencies (cm-1): i348.2071 50.0760 66.4287 103.3021 154.6472 182.8100 314.7101 377.5126 457.1439 474.9445 605.3392 630.1437 670.8399 780.0013 806.8929 928.6004 1090.7522 1146.0929 1220.6443 1243.8653 1320.0100 1373.3970 1455.2533 1477.0745 1628.8063 1825.9507 2927.8424 3001.7930 3231.0577 3823.0334 Zero-point correction (Hartree): 0.076020 2-ONO2-2-OH-1-ethoxyl_ts1.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26001383 Electronic state : 2-A Cartesian coordinates (Angs): C 1.655414 1.199887 -0.162052 C 0.934473 -0.781504 -0.581422 O 0.750108 1.693407 0.503032 H 2.563088 0.798518 0.315307 H 1.729457 1.399777 -1.244110 O 1.188968 -1.602935 0.433503 O -0.372499 -0.531874 -0.968454 H 1.508992 -0.991370 -1.474227 N -1.262226 -0.045787 0.023287 O -1.036678 -0.360976 1.158043 O -2.166702 0.552765 -0.434500 H 0.589146 -1.399822 1.167875 Rotational constants (GHz): 2.7365100 1.9447400 1.5198900 Vibrational harmonic frequencies (cm-1): i278.2225 67.5682 79.5688 147.7153 197.6075 232.3120 289.0277 409.0084 454.7268 566.6676 611.0176 638.6396 757.0964 775.6085 885.2696 967.3019 1041.6925 1128.2240 1235.3722 1254.0241 1316.0923 1395.7710 1446.1824 1488.8149 1655.1496 1803.0043 2942.1977 3015.5866 3205.0145 3743.9019 Zero-point correction (Hartree): 0.076889 2-ONO2-2-OH-1-ethoxyl_ts1.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25880839 Electronic state : 2-A Cartesian coordinates (Angs): C -1.725557 -0.600417 -0.842527 C -0.560144 1.017875 -0.303992 O -2.166195 -0.972660 0.251688 H -2.359596 -0.012156 -1.523201 H -0.885305 -1.129832 -1.318186 O -0.819553 1.264724 0.974654 O 0.754931 0.750125 -0.672383 H -0.909361 1.771449 -0.999825 N 1.424154 -0.269620 0.044819 O 0.764111 -0.939095 0.778995 O 2.577958 -0.312842 -0.212466 H -0.990625 0.431116 1.442682 Rotational constants (GHz): 3.6521300 1.4990500 1.3500800 Vibrational harmonic frequencies (cm-1): i335.1730 38.0420 88.7208 139.1938 200.9436 233.9984 302.9841 351.5889 424.4139 490.9763 591.9054 646.2984 768.2394 819.9618 876.3780 961.3939 1071.4153 1123.4192 1233.3650 1238.8377 1335.6541 1384.1459 1433.2665 1469.7049 1616.7794 1798.1222 2951.6970 3022.3623 3192.2694 3722.5222 Zero-point correction (Hartree): 0.076384 2-ONO2-2-OH-1-ethoxyl_ts1.pptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.58582567 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.50086550 T1 diagnostic: 0.031746 E(MP2/Aug-CC-pVTZ) (Hartree): -508.48145547 E(MP3/Aug-CC-pVTZ) (Hartree): -508.47221811 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.50164548 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.48732160 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.78361555 E(UHF/Aug-CC-pVTZ) (Hartree): -506.76059306 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26219258 Electronic state : 2-A Cartesian coordinates (Angs): C 1.534923 -1.174453 0.289915 C 0.580281 0.675624 0.508352 O 2.112769 -0.962152 -0.780740 H 2.055230 -1.021442 1.249180 H 0.633664 -1.802607 0.332670 O 1.540086 1.504283 0.130588 O -0.448211 0.636360 -0.430314 H 0.259755 0.741631 1.539672 N -1.593929 -0.066233 -0.031701 O -2.428336 -0.087677 -0.870522 O -1.588128 -0.537965 1.068402 H 2.012185 1.116232 -0.628524 Rotational constants (GHz): 3.5504600 1.3456400 1.2200400 Vibrational harmonic frequencies (cm-1): i352.3964 65.2300 79.9805 119.8890 218.5926 224.6068 282.2266 395.5540 466.8495 486.9924 595.8141 642.0227 773.9262 804.1124 919.0547 940.3602 1100.7633 1120.2967 1238.9932 1249.4498 1362.2503 1372.3294 1437.2435 1475.5547 1633.2521 1786.5245 2955.8726 3038.3569 3209.1311 3660.5606 Zero-point correction (Hartree): 0.076674 2-ONO2-2-OH-1-ethoxyl_ts1.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26095420 Electronic state : 2-A Cartesian coordinates (Angs): C 2.245249 -0.491093 0.664943 C 0.497495 0.570005 0.355078 O 2.571759 -0.709694 -0.506680 H 2.675454 0.363998 1.211112 H 1.798632 -1.283128 1.282716 O 0.823776 1.408897 -0.621721 O -0.303252 -0.499817 0.013759 H 0.263507 1.050362 1.295828 N -1.719553 -0.196156 0.013651 O -2.368337 -1.106264 -0.363266 O -2.027819 0.888428 0.393196 H 1.273792 0.915979 -1.327640 Rotational constants (GHz): 4.3840200 1.2073200 1.0583800 Vibrational harmonic frequencies (cm-1): i374.5755 62.1228 79.2793 100.0471 160.3418 207.2054 284.1739 412.7132 489.3799 501.2222 607.0157 641.2463 684.1159 787.3126 811.2726 916.1297 1079.4692 1131.4529 1239.2609 1247.4327 1346.5580 1379.7291 1454.1057 1473.2250 1618.7763 1811.8186 2951.5368 3034.3946 3213.7286 3723.9359 Zero-point correction (Hartree): 0.076202 2-ONO2-2-OH-1-ethoxyl_ts1.tmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25766991 Electronic state : 2-A Cartesian coordinates (Angs): C -1.668511 -0.879635 0.358323 C -0.607135 0.689601 -0.533725 O -2.769084 -0.809678 -0.189816 H -0.926243 -1.627780 0.029123 H -1.515926 -0.478069 1.371851 O -0.612521 1.759199 0.262208 O 0.635141 0.193884 -0.954900 H -1.218349 0.799137 -1.417863 N 1.492293 -0.249821 0.055162 O 1.116330 -0.114977 1.190847 O 2.502558 -0.701396 -0.356563 H -0.111052 1.579406 1.068945 Rotational constants (GHz): 3.5682900 1.3304900 1.2050400 Vibrational harmonic frequencies (cm-1): i336.9968 52.7686 80.3350 124.6716 199.7054 267.1609 286.0516 422.2722 471.6919 536.4548 636.9389 652.4857 763.9313 808.9791 897.9121 965.8042 1037.0457 1135.4683 1220.2275 1249.9046 1309.9044 1388.5167 1437.7791 1473.4545 1619.5547 1784.2360 2934.2249 3016.7460 3234.3467 3798.4090 Zero-point correction (Hartree): 0.077018 2-ONO2-2-OH-1-ethoxyl_ts1.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26017526 Electronic state : 2-A Cartesian coordinates (Angs): C 1.854510 0.811410 -0.538243 C 0.530164 -0.772561 -0.359941 O 2.771296 0.328245 0.146833 H 1.923793 0.822203 -1.635516 H 1.140925 1.517684 -0.095487 O 0.660885 -1.096768 0.925110 O -0.764791 -0.607144 -0.771235 H 1.034450 -1.370075 -1.115013 N -1.589277 0.258254 0.027134 O -2.736785 0.023970 -0.125464 O -1.036051 1.080199 0.680476 H 1.561290 -0.838705 1.199422 Rotational constants (GHz): 4.6474200 1.2445200 1.1707400 Vibrational harmonic frequencies (cm-1): i261.1221 50.7979 75.5889 142.5323 216.7903 239.7267 359.2881 416.6455 499.0440 566.3579 597.6075 633.1867 739.8910 820.2452 857.9101 982.0887 1106.1439 1141.2015 1241.4226 1259.0000 1319.7675 1364.9800 1441.5308 1481.6078 1616.6334 1817.1753 2980.0783 3068.1770 3145.5598 3630.2148 Zero-point correction (Hartree): 0.077028 2-ONO2-2-OH-1-ethoxyl_ts1.tpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26174695 Electronic state : 2-A Cartesian coordinates (Angs): C 1.631644 -1.025302 -0.482271 C 0.515826 0.514593 0.393752 O 2.753138 -0.678117 -0.088782 H 1.110297 -1.876565 -0.024531 H 1.265413 -0.714637 -1.474696 O 1.324814 1.544371 0.189524 O -0.673421 0.761750 -0.257860 H 0.425272 0.065076 1.378493 N -1.704333 -0.154518 0.015574 O -1.439876 -1.073876 0.732187 O -2.713943 0.129969 -0.531819 H 2.238828 1.199234 0.196822 Rotational constants (GHz): 4.2542700 1.2181500 1.0390200 Vibrational harmonic frequencies (cm-1): i237.2759 59.6830 72.5132 106.9467 209.3016 275.5806 337.5539 373.1790 441.8421 547.4140 618.8387 643.0357 775.8733 800.4321 925.0549 961.7706 1114.1839 1146.2791 1241.8945 1273.1357 1331.5099 1363.3028 1440.0225 1484.9582 1630.1851 1792.5748 2955.6057 3047.1810 3150.1983 3608.8154 Zero-point correction (Hartree): 0.076840 2-ONO2-2-OH-1-ethoxyl_ts1.ttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.25737025 Electronic state : 2-A Cartesian coordinates (Angs): C -2.144722 -0.901498 -0.045418 C -0.532213 0.383139 -0.142534 O -3.112323 -0.203080 -0.348542 H -1.684905 -1.587545 -0.774956 H -1.926981 -1.135781 1.011604 O -0.765082 1.449309 0.623354 O 0.424771 -0.488954 0.312346 H -0.527892 0.609655 -1.199247 N 1.795915 -0.154896 -0.091901 O 1.913050 0.769730 -0.825764 O 2.583823 -0.890070 0.385481 H -0.723925 1.212618 1.558609 Rotational constants (GHz): 4.7386800 1.0697800 0.9694700 Vibrational harmonic frequencies (cm-1): i360.7798 56.4940 69.8316 87.0182 147.3270 205.6703 302.9696 354.0521 441.1968 472.1641 593.5571 656.1790 669.1537 779.5087 807.3290 931.0535 1082.8231 1138.6175 1229.1563 1238.2748 1333.2371 1375.7209 1451.7424 1474.3209 1623.4492 1823.2770 2930.2372 3003.0187 3225.8309 3821.2743 Zero-point correction (Hartree): 0.075919 2-ONO2-2-OH-1-ethoxyl_ts1.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.58610604 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.50017847 T1 diagnostic: 0.031087 E(MP2/Aug-CC-pVTZ) (Hartree): -508.48425819 E(MP3/Aug-CC-pVTZ) (Hartree): -508.47171654 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.50365615 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.48603973 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.77921167 E(UHF/Aug-CC-pVTZ) (Hartree): -506.75684840 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26168638 Electronic state : 2-A Cartesian coordinates (Angs): C 2.182631 -0.928143 0.143564 C 0.509145 0.261729 0.133197 O 3.047825 -0.052589 0.275750 H 1.884092 -1.562337 0.991741 H 1.926865 -1.319529 -0.853472 O 0.837153 1.204396 -0.750196 O -0.496717 -0.545923 -0.296047 H 0.507959 0.511813 1.189124 N -1.835153 -0.092927 0.078772 O -2.671815 -0.816967 -0.325066 O -1.887904 0.902428 0.724040 H 1.748155 1.488272 -0.567216 Rotational constants (GHz): 5.2978200 1.0562900 0.9673500 Vibrational harmonic frequencies (cm-1): i288.1034 54.4817 77.5961 106.6137 147.3668 221.7258 344.2877 409.9676 459.8893 488.8650 619.3675 650.0887 666.4017 781.0260 812.8553 922.6340 1123.5928 1154.3552 1236.8157 1265.1957 1296.5383 1373.2818 1448.5777 1484.7490 1622.3959 1823.6035 2955.9430 3031.8797 3166.9060 3725.5234 Zero-point correction (Hartree): 0.076256 ################################################################################# 2-ONO2-2-OH-1-propoxy (beta -OH, -CH3) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-2-OH-1-propoxyl.pmpp 1.068e+41 0.00 0.00 1.068e+41 32.1 2-ONO2-2-OH-1-propoxyl.mttt 1.480e+41 0.25 0.25 9.717e+40 29.2 2-ONO2-2-OH-1-propoxyl.mmtp 1.374e+41 0.45 0.45 6.474e+40 19.5 2-ONO2-2-OH-1-propoxyl.tmpp 1.483e+41 0.97 0.97 2.893e+40 8.7 2-ONO2-2-OH-1-propoxyl.ptmp 2.460e+41 1.69 1.69 1.412e+40 4.24 2-ONO2-2-OH-1-propoxyl.ppmp 1.916e+41 1.81 1.81 9.029e+39 2.71 2-ONO2-2-OH-1-propoxyl.mmtt 3.030e+41 2.50 2.50 4.418e+39 1.33 2-ONO2-2-OH-1-propoxyl.pttt 1.507e+41 2.27 2.27 3.249e+39 0.977 2-ONO2-2-OH-1-propoxyl.tmtt 2.152e+41 2.68 2.68 2.324e+39 0.698 2-ONO2-2-OH-1-propoxyl.tttp 2.649e+41 3.74 3.74 4.766e+38 0.143 2-ONO2-2-OH-1-propoxyl.mttp 3.110e+41 3.95 3.95 3.970e+38 0.119 2-ONO2-2-OH-1-propoxyl.ttmm 3.014e+41 4.04 4.04 3.309e+38 0.0994 2-ONO2-2-OH-1-propoxyl.tpmt 2.282e+41 3.87 3.87 3.294e+38 0.099 2-ONO2-2-OH-1-propoxyl.tpmp 2.209e+41 4.34 4.34 1.451e+38 0.0436 2-ONO2-2-OH-1-propoxyl.ppmm 2.491e+41 4.63 4.63 1.001e+38 0.0301 2-ONO2-2-OH-1-propoxyl.mptt 1.367e+41 4.47 4.47 7.252e+37 0.0218 2-ONO2-2-OH-1-propoxyl.mtpt 1.356e+41 5.40 5.40 1.488e+37 0.00447 2-ONO2-2-OH-1-propoxyl.mpmp 1.563e+41 5.58 5.58 1.273e+37 0.00382 2-ONO2-2-OH-1-propoxyl.pmmt 4.477e+41 6.52 6.52 7.389e+36 0.00222 2-ONO2-2-OH-1-propoxyl.mppt 4.829e+41 6.59 6.59 7.069e+36 0.00212 2-ONO2-2-OH-1-propoxyl.tttt 1.464e+41 6.22 6.22 4.007e+36 0.0012 2-ONO2-2-OH-1-propoxyl.pmtt 1.729e+41 6.54 6.54 2.764e+36 0.000831 2-ONO2-2-OH-1-propoxyl.ptpt 1.357e+41 7.16 7.16 7.631e+35 0.000229 2-ONO2-2-OH-1-propoxyl.mmpt 2.178e+41 7.84 7.84 3.884e+35 0.000117 2-ONO2-2-OH-1-propoxyl.ptpp 2.450e+41 8.00 8.00 3.306e+35 9.94e-05 2-ONO2-2-OH-1-propoxyl.ttmp 3.269e+41 8.46 8.46 2.051e+35 6.16e-05 2-ONO2-2-OH-1-propoxyl.tppt 2.037e+41 9.88 9.88 1.162e+34 3.49e-06 2-ONO2-2-OH-1-propoxyl.pppt 1.769e+41 9.94 9.94 9.082e+33 2.73e-06 Total 3.327e+41 100 2-ONO2-2-OH-1-propoxyl.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59130236 Electronic state : 2-A Cartesian coordinates (Angs): C 1.157937 1.107653 0.491790 C 0.850203 -0.359664 0.096297 O 0.845061 1.893364 -0.590369 H 0.573624 1.360015 1.374663 H 2.231117 1.128107 0.709446 O 0.821667 -1.079868 1.272885 O -0.391103 -0.502361 -0.640068 C 1.858858 -0.884789 -0.907037 N -1.578036 -0.064244 -0.054403 O -1.519957 0.495896 0.997743 O -2.528271 -0.327092 -0.718746 H 0.912839 -2.018266 1.076103 H 1.582387 -1.893366 -1.213712 H 2.840524 -0.901369 -0.438488 H 1.884586 -0.244113 -1.785056 Rotational constants (GHz): 2.4469300 1.3730200 1.2382400 Vibrational harmonic frequencies (cm-1): 47.4159 79.0540 147.1792 214.8421 252.5593 271.3527 332.9444 349.5631 383.2223 416.2960 467.3801 561.4255 601.7570 766.5140 815.4190 835.0776 928.5227 932.0374 976.3644 1042.4268 1103.8460 1131.7670 1184.9945 1278.5249 1325.2403 1376.3929 1412.0865 1422.6403 1488.6738 1498.1285 1528.9119 1588.7507 1775.3600 3035.1998 3078.2163 3152.1532 3157.8143 3176.7694 3846.0741 Zero-point correction (Hartree): 0.109313 2-ONO2-2-OH-1-propoxyl.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.60108143 Electronic state : 2-A Cartesian coordinates (Angs): C 1.192563 0.902744 0.668300 C 0.787667 -0.433285 0.030396 O 1.346675 1.926349 -0.211737 H 0.461604 1.226549 1.424276 H 2.128535 0.744428 1.225027 O 0.650480 -1.435421 0.966330 O -0.433398 -0.265226 -0.770358 C 1.789494 -0.871803 -1.009900 N -1.591935 0.040445 -0.107946 O -2.526874 0.187411 -0.822531 O -1.558930 0.119222 1.099487 H 0.015716 -1.158660 1.637673 H 1.452008 -1.798112 -1.467700 H 2.745087 -1.041912 -0.517916 H 1.898624 -0.100014 -1.768038 Rotational constants (GHz): 2.4303000 1.3287200 1.2048600 Vibrational harmonic frequencies (cm-1): 60.0665 92.0370 179.5190 212.5964 239.2356 267.3617 342.0858 363.9803 416.0055 457.9226 522.5299 568.1483 609.4415 638.5921 767.5344 823.9308 867.4417 914.5106 961.6528 1003.3446 1044.5334 1102.8718 1173.4975 1208.0628 1267.3693 1361.6118 1376.9188 1393.0925 1413.8896 1447.9072 1490.5990 1493.9634 1750.0279 2983.8341 3013.2481 3088.3114 3172.0394 3180.3878 3833.3445 Zero-point correction (Hartree): 0.107310 2-ONO2-2-OH-1-propoxyl.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59718562 Electronic state : 2-A Cartesian coordinates (Angs): C 1.220027 1.022585 0.458262 C 0.799038 -0.409068 0.109276 O 1.202623 1.879311 -0.592508 H 0.581712 1.435666 1.249863 H 2.229192 0.986605 0.895893 O 0.683929 -1.100784 1.300860 O -0.438406 -0.470069 -0.653607 C 1.778363 -1.039361 -0.861032 N -1.601226 0.021815 -0.077099 O -2.569783 -0.236721 -0.717230 O -1.517941 0.628234 0.950830 H 0.680479 -2.047826 1.128570 H 1.440448 -2.036612 -1.141439 H 2.752761 -1.105887 -0.380429 H 1.856045 -0.429361 -1.758563 Rotational constants (GHz): 2.4198500 1.3447100 1.1997900 Vibrational harmonic frequencies (cm-1): 46.1888 61.3160 149.5804 210.1957 252.8531 262.3307 339.7509 352.5070 372.1137 428.4759 452.7294 574.2510 606.3823 625.9930 767.0533 818.9834 868.7859 926.2074 939.3793 993.6817 1051.6644 1102.2263 1140.7955 1197.5407 1285.6191 1344.5851 1374.3407 1410.5389 1419.7462 1426.5200 1490.8359 1501.8165 1765.5105 2990.3744 3030.7926 3075.6389 3155.6137 3168.8482 3851.6754 Zero-point correction (Hartree): 0.106694 2-ONO2-2-OH-1-propoxyl.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59288694 Electronic state : 2-A Cartesian coordinates (Angs): C -1.177058 0.761194 -0.815201 C -0.815378 -0.479929 0.024995 O -1.152330 1.960420 -0.175254 H -0.603232 0.773574 -1.752724 H -2.236311 0.630855 -1.095356 O -1.508016 -1.588748 -0.435298 O 0.580033 -0.893910 -0.224399 C -1.085969 -0.326889 1.496850 N 1.587754 0.017200 -0.004134 O 1.280511 1.124760 0.342328 O 2.672971 -0.430072 -0.199899 H -1.291201 -1.748755 -1.361034 H -0.838021 -1.261119 1.995131 H -2.145770 -0.117989 1.632352 H -0.514670 0.497175 1.910880 Rotational constants (GHz): 2.3727700 1.4519000 1.1366300 Vibrational harmonic frequencies (cm-1): 63.9846 120.9706 126.4147 209.7230 226.6404 261.9954 330.9157 346.3995 378.8455 408.5989 477.0384 536.7503 587.3965 774.2386 817.5553 822.6007 860.9362 939.1876 964.8902 1008.6479 1070.9486 1118.6285 1171.8160 1218.5969 1265.8704 1346.2098 1379.7460 1389.9803 1408.8694 1451.1150 1487.0464 1494.4074 1751.7861 2961.9505 3018.1344 3093.2162 3168.5803 3201.4699 3833.0250 Zero-point correction (Hartree): 0.107291 2-ONO2-2-OH-1-propoxyl.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59073942 Electronic state : 2-A Cartesian coordinates (Angs): C -1.145394 1.273004 -0.204142 C -0.971853 -0.241571 -0.096120 O -0.115171 1.988598 0.318179 H -1.179507 1.529216 -1.277062 H -2.112060 1.580664 0.216136 O -1.884259 -0.785572 -0.981318 O 0.313356 -0.580941 -0.718168 C -1.157499 -0.778359 1.308144 N 1.508380 -0.280951 -0.064829 O 1.542175 -0.362047 1.126843 O 2.390229 -0.033177 -0.822435 H -1.932345 -1.738738 -0.853631 H -0.828122 -1.815375 1.365808 H -2.222821 -0.722774 1.529727 H -0.605973 -0.199658 2.040729 Rotational constants (GHz): 2.4147800 1.3806700 1.2645000 Vibrational harmonic frequencies (cm-1): 24.4438 78.2895 117.4078 215.8907 248.1893 294.8645 331.0481 345.4894 367.1299 412.0515 462.7122 585.5221 592.5622 731.0545 755.2464 807.6663 847.2009 935.3279 950.3208 984.4639 1064.6067 1098.7744 1143.7000 1185.2164 1302.9005 1346.1149 1364.1043 1404.7810 1420.9284 1423.5296 1490.4979 1503.4345 1766.1181 2962.7161 3027.3897 3078.4184 3151.2994 3192.4722 3849.8327 Zero-point correction (Hartree): 0.106763 2-ONO2-2-OH-1-propoxyl.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59468762 Electronic state : 2-A Cartesian coordinates (Angs): C -1.234293 0.753607 -0.786172 C -0.793645 -0.490629 0.002346 O -1.290048 1.916292 -0.086258 H -0.650908 0.847883 -1.709760 H -2.273516 0.561394 -1.101354 O -1.484181 -1.550441 -0.560365 O 0.604835 -0.859299 -0.301199 C -0.988217 -0.383982 1.494878 N 1.593250 0.058849 -0.032527 O 2.691250 -0.378552 -0.172745 O 1.259041 1.167077 0.286559 H -1.230384 -2.370218 -0.122834 H -0.691287 -1.321897 1.964510 H -2.042989 -0.201518 1.692209 H -0.413911 0.437821 1.910663 Rotational constants (GHz): 2.4016400 1.4408600 1.1303800 Vibrational harmonic frequencies (cm-1): 65.5317 123.9713 130.2704 210.3719 245.8398 267.8782 327.3171 355.2229 386.1237 410.4472 486.3784 534.9478 596.8139 771.0976 812.8684 823.2460 829.9105 937.1611 961.1717 1005.3793 1077.3976 1113.0756 1149.3184 1220.3370 1268.6933 1367.3075 1376.3153 1392.2175 1411.5018 1428.7802 1480.2569 1504.9396 1750.8225 2971.1262 3046.3034 3078.9749 3155.6054 3189.7278 3844.5132 Zero-point correction (Hartree): 0.107323 2-ONO2-2-OH-1-propoxyl.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59519917 Electronic state : 2-A Cartesian coordinates (Angs): C 1.936859 -0.359539 -0.579065 C 0.669811 0.384177 -0.100038 O 2.250647 -1.327132 0.342081 H 1.703768 -0.784317 -1.559314 H 2.713319 0.407606 -0.653994 O 0.466268 1.382717 -1.023244 O -0.348328 -0.666402 -0.221074 C 0.797615 0.858718 1.333538 N -1.653430 -0.301319 -0.000754 O -1.895569 0.863833 0.202311 O -2.413409 -1.210948 -0.051099 H -0.280068 1.921461 -0.736326 H -0.055756 1.464556 1.624082 H 1.702388 1.458862 1.411464 H 0.887786 0.004384 2.000962 Rotational constants (GHz): 2.7918000 1.2488900 1.0734100 Vibrational harmonic frequencies (cm-1): 69.0022 109.0686 126.8249 219.3837 229.1538 268.9149 344.7961 377.5074 414.1760 442.1141 494.4831 531.7965 606.3119 768.0466 820.0049 842.0976 910.3549 956.8913 966.1437 1045.8948 1110.3544 1133.3237 1202.1457 1269.4159 1329.4408 1381.6006 1404.3825 1423.9271 1481.1994 1498.0066 1507.4832 1529.4415 1754.1060 3034.9542 3089.4994 3108.4825 3165.7517 3183.7901 3836.6659 Zero-point correction (Hartree): 0.109322 2-ONO2-2-OH-1-propoxyl.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59485716 Electronic state : 2-A Cartesian coordinates (Angs): C 1.910905 -0.448102 -0.457760 C 0.664565 0.390739 -0.140392 O 2.276487 -1.336898 0.503442 H 1.787633 -0.968973 -1.420167 H 2.754767 0.247023 -0.595288 O 0.466881 1.350289 -1.118720 O -0.364704 -0.637579 -0.213829 C 0.778023 1.055483 1.211934 N -1.685906 -0.284879 0.042690 O -2.434076 -1.197452 -0.111901 O -1.921985 0.839498 0.368183 H 0.482547 0.938530 -1.990047 H -0.017789 1.774953 1.359315 H 1.735768 1.572378 1.254925 H 0.756631 0.298663 1.992336 Rotational constants (GHz): 2.7153600 1.2207500 1.0575000 Vibrational harmonic frequencies (cm-1): 51.4728 89.3024 104.5308 186.1919 236.4547 240.0399 350.9536 362.6384 377.8212 435.4211 473.4440 551.4570 594.3893 629.1528 774.1766 819.1879 849.6764 938.3048 943.9389 986.4892 1048.2723 1104.8280 1170.6923 1208.3183 1253.3082 1364.2753 1376.9116 1388.3772 1414.0194 1450.6647 1490.0364 1504.7310 1768.0706 2969.2387 3006.7737 3093.7868 3165.1818 3214.3263 3833.2237 Zero-point correction (Hartree): 0.106664 2-ONO2-2-OH-1-propoxyl.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -547.86201600 E(CCSD/Aug-CC-pVTZ) (Hartree): -547.77296045 T1 diagnostic: 0.020913 E(MP2/Aug-CC-pVTZ) (Hartree): -547.75133447 E(MP3/Aug-CC-pVTZ) (Hartree): -547.75536429 E(PMP2/Aug-CC-pVTZ) (Hartree): -547.75710078 E(PMP3/Aug-CC-pVTZ) (Hartree): -547.75948471 E(PUHF/Aug-CC-pVTZ) (Hartree): -545.86842544 E(UHF/Aug-CC-pVTZ) (Hartree): -545.86163064 E(UM062X/Aug-CC-pVTZ) (Hartree): -548.60127044 Electronic state : 2-A Cartesian coordinates (Angs): C 1.922456 -0.338642 -0.535556 C 0.657913 0.397268 -0.087569 O 2.354192 -1.315063 0.303058 H 1.769150 -0.753040 -1.542187 H 2.726231 0.405823 -0.644754 O 0.454018 1.388323 -1.023659 O -0.350134 -0.665460 -0.211169 C 0.758707 0.879158 1.343913 N -1.661081 -0.321031 -0.004637 O -2.405579 -1.245369 -0.032472 O -1.926500 0.844794 0.163178 H -0.311618 1.912628 -0.763889 H -0.140706 1.402906 1.654370 H 1.603940 1.562790 1.411185 H 0.938150 0.031608 2.001508 Rotational constants (GHz): 2.7881600 1.2284800 1.0537700 Vibrational harmonic frequencies (cm-1): 70.1895 102.5841 130.6536 214.1550 224.8765 268.7652 337.2943 375.2532 417.1380 459.0947 490.2360 562.2602 594.0028 654.0787 775.6052 821.3901 852.1414 928.5900 968.0259 983.3456 1054.7078 1105.2980 1149.9288 1211.4372 1273.7880 1350.4508 1385.1306 1398.2897 1423.3136 1428.4385 1500.6476 1503.6213 1751.0100 2985.6320 3022.2747 3086.8779 3162.3465 3183.8921 3842.4020 Zero-point correction (Hartree): 0.107186 2-ONO2-2-OH-1-propoxyl.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59042348 Electronic state : 2-A Cartesian coordinates (Angs): C 0.875968 1.337780 -0.153516 C 0.962601 -0.180861 0.003932 O -0.142894 1.924753 0.536216 H 1.815421 1.778203 0.213452 H 0.801651 1.607900 -1.215271 O 0.961357 -0.442882 1.360769 O -0.153857 -0.837197 -0.651460 C 2.162019 -0.754920 -0.721742 N -1.423724 -0.393361 -0.206242 O -1.846670 -0.949887 0.755290 O -1.930729 0.435376 -0.895792 H 0.879171 -1.391637 1.506586 H 2.163540 -1.839828 -0.626648 H 3.068226 -0.358166 -0.268192 H 2.136882 -0.496244 -1.778460 Rotational constants (GHz): 2.3976500 1.5097900 1.2930900 Vibrational harmonic frequencies (cm-1): 31.8337 73.3478 151.9071 188.0836 223.9097 240.4693 290.5777 315.4457 356.6909 401.2658 479.2812 585.0379 660.0194 664.1956 694.0361 789.4312 877.1659 900.7109 930.6927 975.4326 1077.3607 1106.2177 1141.7443 1209.6683 1275.3802 1354.8007 1373.4894 1416.5073 1420.4723 1426.1403 1491.2701 1499.1168 1776.2827 2989.2901 3037.3140 3078.6547 3158.3706 3166.7475 3847.0763 Zero-point correction (Hartree): 0.106334 2-ONO2-2-OH-1-propoxyl.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -547.86325333 E(CCSD/Aug-CC-pVTZ) (Hartree): -547.77360873 T1 diagnostic: 0.021702 E(MP2/Aug-CC-pVTZ) (Hartree): -547.75169492 E(MP3/Aug-CC-pVTZ) (Hartree): -547.75538022 E(PMP2/Aug-CC-pVTZ) (Hartree): -547.75791845 E(PMP3/Aug-CC-pVTZ) (Hartree): -547.75985330 E(PUHF/Aug-CC-pVTZ) (Hartree): -545.86744195 E(UHF/Aug-CC-pVTZ) (Hartree): -545.86015871 E(UM062X/Aug-CC-pVTZ) (Hartree): -548.60238361 Electronic state : 2-A Cartesian coordinates (Angs): C 1.203758 0.765727 -0.801055 C 0.808513 -0.440918 0.080899 O 1.119396 1.975507 -0.182784 H 2.273901 0.664258 -1.048980 H 0.665374 0.752079 -1.755755 O 0.904149 -0.150211 1.412479 O -0.546814 -0.906893 -0.264649 C 1.629224 -1.668840 -0.241852 N -1.582940 -0.032869 -0.041852 O -1.308115 1.093160 0.282246 O -2.656290 -0.514383 -0.212861 H 0.703363 0.789130 1.532259 H 1.267790 -2.510145 0.343940 H 2.666084 -1.468976 0.019257 H 1.556497 -1.909512 -1.301147 Rotational constants (GHz): 2.4325400 1.4865900 1.1408300 Vibrational harmonic frequencies (cm-1): 68.5840 127.3744 134.3775 210.9885 239.9628 290.6775 341.8067 352.5856 392.5884 480.2695 519.8137 557.0200 650.3407 763.2742 823.5746 841.6364 856.9723 913.2535 954.1106 1001.3997 1089.3088 1116.0755 1159.3925 1215.9173 1300.4663 1358.9094 1384.1917 1400.9107 1411.0309 1450.4081 1488.5432 1498.4111 1752.4781 2967.4687 3047.1175 3084.5920 3166.6929 3176.1822 3774.6749 Zero-point correction (Hartree): 0.107902 2-ONO2-2-OH-1-propoxyl.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59157152 Electronic state : 2-A Cartesian coordinates (Angs): C 1.229960 0.862471 -0.675528 C 0.810602 -0.425516 0.060681 O 1.076451 2.033628 -0.006708 H 2.318254 0.798179 -0.842339 H 0.766748 0.878916 -1.669967 O 0.876536 -0.209665 1.417467 O -0.527311 -0.879427 -0.315108 C 1.653001 -1.599104 -0.407189 N -1.590545 -0.016162 -0.072425 O -2.645065 -0.567291 -0.107823 O -1.343886 1.136854 0.115813 H 0.814534 -1.053309 1.877568 H 1.274676 -2.526886 0.020102 H 2.679501 -1.440526 -0.082928 H 1.624924 -1.683139 -1.492372 Rotational constants (GHz): 2.3959000 1.4889100 1.1267000 Vibrational harmonic frequencies (cm-1): 52.0554 114.4731 129.8204 203.0919 246.0331 278.8282 328.1474 349.7201 379.0431 408.0201 501.6066 562.5403 622.4246 761.0876 816.8488 848.7636 854.3917 926.5780 933.5592 991.1531 1091.9709 1127.6625 1137.6330 1243.5574 1265.2934 1370.3204 1388.7662 1405.7221 1414.2947 1421.9027 1494.9283 1499.2028 1768.0410 2970.8800 3039.4337 3076.0100 3155.2207 3165.5632 3847.5806 Zero-point correction (Hartree): 0.107512 2-ONO2-2-OH-1-propoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59382139 Electronic state : 2-A Cartesian coordinates (Angs): C -1.130268 1.099016 0.472688 C -0.907280 -0.329658 -0.044530 O -0.525849 2.072040 -0.256080 H -2.215558 1.269947 0.505545 H -0.770689 1.204586 1.504683 O -1.793407 -0.493497 -1.095752 O 0.390634 -0.475974 -0.711085 C -1.079972 -1.389616 1.021063 N 1.530051 -0.137341 -0.022992 O 1.417676 0.238513 1.113832 O 2.521341 -0.273675 -0.664357 H -1.695314 -1.376237 -1.468603 H -0.994380 -2.379181 0.572011 H -2.075309 -1.287952 1.452406 H -0.337162 -1.287481 1.807108 Rotational constants (GHz): 2.3833200 1.4100000 1.2352300 Vibrational harmonic frequencies (cm-1): 49.1870 78.2279 148.4389 202.1797 229.9478 276.4227 309.1682 358.1452 396.3150 401.1926 434.2313 560.9067 618.0554 626.6311 777.7568 817.1863 854.1620 944.4000 956.6864 998.5810 1081.5020 1107.8732 1142.2452 1167.8412 1309.2272 1350.8162 1372.4095 1408.9809 1417.5732 1422.1807 1485.7551 1508.8014 1753.6235 2998.7244 3033.7722 3074.5695 3147.3170 3176.3523 3846.8540 Zero-point correction (Hartree): 0.106719 2-ONO2-2-OH-1-propoxyl.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59877749 Electronic state : 2-A Cartesian coordinates (Angs): C 1.241592 -0.693053 0.812621 C 0.769988 0.443171 -0.102664 O 1.653358 -1.788493 0.112564 H 2.120976 -0.334582 1.373705 H 0.500430 -0.973997 1.567493 O 1.629647 0.573413 -1.164192 O -0.488324 0.035746 -0.782333 C 0.632332 1.783126 0.575660 N -1.627980 -0.143767 -0.041942 O -1.561811 -0.020200 1.154496 O -2.579677 -0.414749 -0.702030 H 1.838402 -0.312664 -1.491757 H 0.186530 2.489744 -0.121486 H 1.631863 2.131635 0.829048 H 0.028639 1.721035 1.474849 Rotational constants (GHz): 2.4910500 1.2767800 1.1633700 Vibrational harmonic frequencies (cm-1): 59.8965 91.7490 136.9183 199.0600 217.5134 269.9500 347.9889 365.0144 394.7169 415.9226 498.0744 551.3090 634.8333 736.6060 770.9321 823.2354 844.5517 920.4792 959.5486 999.8437 1058.0955 1090.4432 1151.9319 1207.9043 1318.5267 1344.1245 1377.2365 1392.9109 1413.8239 1453.5492 1492.5000 1497.7927 1743.4313 2969.6528 3060.4132 3090.9561 3163.7039 3196.7261 3784.2283 Zero-point correction (Hartree): 0.107179 2-ONO2-2-OH-1-propoxyl.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.58805064 Electronic state : 2-A Cartesian coordinates (Angs): C -1.177541 1.015429 0.635420 C -0.892338 -0.336190 -0.058609 O -0.710724 2.016709 -0.178356 H -2.269298 1.050440 0.719263 H -0.701869 1.023446 1.616214 O -1.778032 -0.436518 -1.111867 O 0.404809 -0.342390 -0.747711 C -0.997969 -1.502602 0.899465 N 1.554356 -0.081974 -0.030643 O 1.453693 0.138055 1.144619 O 2.534055 -0.116659 -0.702087 H -1.620730 -1.260236 -1.586259 H -0.843980 -2.430897 0.348611 H -2.000854 -1.509264 1.323456 H -0.267080 -1.433069 1.698786 Rotational constants (GHz): 2.4275400 1.3822200 1.2388600 Vibrational harmonic frequencies (cm-1): 57.9091 88.8291 166.3104 208.6821 234.4524 260.9175 290.6546 362.5306 386.2216 406.0622 437.8477 568.7016 591.8809 769.2252 816.7117 819.7728 936.2766 947.9780 992.2950 1053.6700 1093.5272 1137.2939 1177.0527 1278.0766 1353.0068 1370.7128 1407.1450 1419.5071 1484.7785 1505.9262 1512.2716 1697.8178 1761.6682 3036.2088 3077.1336 3128.7492 3150.3852 3191.1441 3845.7166 Zero-point correction (Hartree): 0.109409 2-ONO2-2-OH-1-propoxyl.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59920970 Electronic state : 2-A Cartesian coordinates (Angs): C -1.913092 -0.332026 -0.539645 C -0.669415 0.409009 -0.021534 O -2.248376 -1.403317 0.233511 H -2.772363 0.356081 -0.473534 H -1.813341 -0.614794 -1.593809 O -0.713447 0.525111 1.345166 O 0.371340 -0.539927 -0.430893 C -0.518893 1.763837 -0.673580 N 1.680397 -0.286392 -0.043404 O 1.932961 0.771831 0.450204 O 2.407507 -1.199910 -0.276384 H -1.080496 -0.296066 1.701532 H 0.317328 2.307018 -0.250020 H -1.430950 2.332176 -0.498123 H -0.374435 1.645118 -1.746499 Rotational constants (GHz): 2.7460500 1.2480200 1.0548400 Vibrational harmonic frequencies (cm-1): 51.7645 97.2558 113.9106 179.3326 204.5403 287.5909 332.0787 372.4615 393.2412 461.7988 532.7253 577.7928 618.9980 774.6866 801.8346 820.7380 860.8207 906.6606 944.5854 981.9933 1075.2414 1095.5252 1156.6769 1211.8754 1296.3750 1348.6771 1372.3180 1401.7147 1414.3615 1452.9040 1486.4720 1507.7616 1765.6677 2970.2217 3051.4549 3086.9965 3155.7009 3208.0366 3781.4850 Zero-point correction (Hartree): 0.107425 2-ONO2-2-OH-1-propoxyl.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59115762 Electronic state : 2-A Cartesian coordinates (Angs): C -1.961846 -0.329594 -0.515833 C -0.680493 0.398831 -0.009673 O -2.129373 -1.469914 0.216214 H -2.791224 0.374569 -0.403939 H -1.787219 -0.576841 -1.569215 O -0.722697 0.613673 1.349380 O 0.343483 -0.573084 -0.362174 C -0.526879 1.720836 -0.729379 N 1.664990 -0.278399 -0.040941 O 1.916331 0.801341 0.403944 O 2.396859 -1.187318 -0.271086 H -0.998827 -0.192152 1.801327 H 0.249094 2.313942 -0.259755 H -1.468411 2.262616 -0.667646 H -0.279863 1.548634 -1.775108 Rotational constants (GHz): 2.7091000 1.2762100 1.0676100 Vibrational harmonic frequencies (cm-1): 53.4368 85.2185 131.6397 174.7658 197.9372 293.5312 337.4602 380.8445 395.6744 434.1746 499.1721 571.6707 599.5793 771.1020 815.4439 841.8477 901.0886 943.8842 969.2045 1011.6614 1073.9986 1128.3635 1183.8031 1290.7791 1321.3344 1384.1968 1409.3482 1436.7406 1473.4706 1488.2742 1508.6984 1737.1684 1771.8608 3028.1009 3091.2289 3094.7856 3165.9590 3207.5444 3829.6912 Zero-point correction (Hartree): 0.109431 2-ONO2-2-OH-1-propoxyl.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59228580 Electronic state : 2-A Cartesian coordinates (Angs): C -1.978553 -0.364414 -0.437435 C -0.694630 0.391760 -0.040495 O -2.102523 -1.481694 0.347422 H -2.799167 0.339812 -0.265307 H -1.892655 -0.621226 -1.498093 O -0.755938 0.646490 1.306184 O 0.340829 -0.602853 -0.360673 C -0.529260 1.626341 -0.907755 N 1.634088 -0.294916 -0.021831 O 1.841692 0.734430 0.574490 O 2.420335 -1.114647 -0.364836 H 0.008175 1.178408 1.556267 H 0.362563 2.179499 -0.626775 H -1.397124 2.266702 -0.763190 H -0.460897 1.345291 -1.956670 Rotational constants (GHz): 2.7145700 1.2728500 1.0918500 Vibrational harmonic frequencies (cm-1): 69.5844 110.9194 133.6561 207.4669 216.4457 267.5958 354.1243 384.9204 386.8980 455.1885 473.8545 565.8372 602.9119 770.4933 820.1479 849.7604 896.0014 965.3488 980.1730 1048.6209 1097.7847 1142.5105 1179.8818 1273.9641 1349.8744 1383.2383 1404.8974 1421.7344 1470.7308 1496.4120 1505.7365 1515.6075 1753.1094 3025.1245 3086.6555 3088.7174 3165.8702 3180.6743 3836.0748 Zero-point correction (Hartree): 0.109212 2-ONO2-2-OH-1-propoxyl.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59792153 Electronic state : 2-A Cartesian coordinates (Angs): C -1.963662 -0.346874 -0.398525 C -0.681066 0.407083 -0.041036 O -2.186668 -1.474638 0.326377 H -2.813142 0.336277 -0.253287 H -1.962571 -0.612908 -1.465269 O -0.732899 0.676990 1.305553 O 0.341785 -0.601274 -0.355883 C -0.506414 1.630823 -0.920521 N 1.638538 -0.314301 -0.021077 O 2.411860 -1.151223 -0.354181 O 1.864814 0.718712 0.562364 H 0.050490 1.179265 1.555764 H 0.388720 2.185497 -0.653767 H -1.370712 2.278660 -0.781513 H -0.446841 1.338573 -1.967740 Rotational constants (GHz): 2.7018500 1.2587300 1.0758800 Vibrational harmonic frequencies (cm-1): 69.4869 114.2428 127.8434 202.5743 217.4478 264.5900 343.3782 380.5007 390.4368 457.9107 487.0089 549.3056 603.0280 614.9924 778.6010 822.9069 867.3300 905.0522 965.0270 986.6299 1065.2500 1114.2015 1148.9171 1193.6442 1294.5322 1359.1836 1378.8741 1400.0555 1422.3165 1433.6659 1501.2996 1506.5121 1750.3150 2991.2498 3028.5497 3082.4518 3155.7654 3178.6549 3840.5366 Zero-point correction (Hartree): 0.107061 2-ONO2-2-OH-1-propoxyl.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.60023525 Electronic state : 2-A Cartesian coordinates (Angs): C -1.162099 -0.854149 -0.638336 C -0.655884 0.368142 0.144059 O -2.475990 -1.118268 -0.408699 H -0.978472 -0.720381 -1.714251 H -0.610924 -1.763479 -0.353384 O -0.641578 0.192969 1.505043 O 0.680291 0.737586 -0.369644 C -1.472999 1.598148 -0.170542 N 1.720258 -0.113330 -0.101255 O 1.480255 -1.146330 0.479088 O 2.771263 0.281218 -0.486082 H -0.202423 -0.637069 1.721899 H -1.091748 2.437541 0.405151 H -2.503716 1.398503 0.113233 H -1.422560 1.827958 -1.232589 Rotational constants (GHz): 2.9748900 1.1712000 1.0582900 Vibrational harmonic frequencies (cm-1): 66.3721 96.9920 149.1961 206.7331 238.8444 261.7669 331.2107 373.0727 407.5029 456.8956 485.2766 497.7205 688.2127 721.5610 770.0054 822.5875 841.5876 908.2239 956.2864 1017.1080 1079.4880 1107.5367 1116.8636 1180.5221 1312.9444 1357.2485 1386.2100 1393.5312 1406.3364 1446.9866 1489.3095 1494.4413 1749.6099 2981.6951 3016.8690 3089.5080 3174.8222 3179.9268 3836.4240 Zero-point correction (Hartree): 0.107296 2-ONO2-2-OH-1-propoxyl.tmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59725513 Electronic state : 2-A Cartesian coordinates (Angs): C -1.172849 -0.988075 -0.370829 C -0.638663 0.367731 0.115967 O -2.528115 -1.074470 -0.307397 H -0.812417 -1.206581 -1.385211 H -0.788120 -1.792743 0.271260 O -0.566782 0.339059 1.493923 O 0.674888 0.674052 -0.453504 C -1.474795 1.515784 -0.412927 N 1.729811 -0.161515 -0.117293 O 2.792494 0.326925 -0.334298 O 1.474186 -1.247489 0.316279 H -0.533205 1.237209 1.838826 H -1.046257 2.462728 -0.085880 H -2.486379 1.409892 -0.030496 H -1.497816 1.502844 -1.500732 Rotational constants (GHz): 3.0184700 1.1749500 1.0390800 Vibrational harmonic frequencies (cm-1): 53.0621 94.6354 128.8222 201.0039 249.8892 276.9178 324.6939 358.7217 373.0236 408.1086 480.5002 499.3551 682.9131 743.0263 766.1850 814.6620 844.6006 925.1357 937.2753 1012.0914 1095.7157 1111.0859 1119.5359 1153.5210 1312.2737 1352.5210 1368.9400 1404.4685 1414.2255 1422.1110 1489.8169 1503.3933 1765.2810 2997.4288 3034.2275 3080.2528 3157.7080 3181.4936 3849.6708 Zero-point correction (Hartree): 0.107047 2-ONO2-2-OH-1-propoxyl.tpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59453184 Electronic state : 2-A Cartesian coordinates (Angs): C 1.173116 -0.872936 -0.590678 C 0.669196 0.413541 0.074867 O 2.488267 -1.105554 -0.339077 H 0.632277 -1.748303 -0.200720 H 0.968134 -0.847677 -1.672825 O 1.357322 1.510011 -0.399770 O -0.708284 0.693245 -0.400491 C 0.769258 0.428300 1.578165 N -1.730179 -0.164130 -0.071573 O -1.460860 -1.181497 0.511940 O -2.797058 0.221726 -0.428001 H 1.373128 1.503231 -1.363297 H 0.412224 1.387885 1.945433 H 1.820152 0.317439 1.836712 H 0.200826 -0.380543 2.024780 Rotational constants (GHz): 2.9181300 1.1551200 1.0479200 Vibrational harmonic frequencies (cm-1): 61.7900 90.9430 134.9401 200.4121 211.0915 258.8641 324.7789 359.8806 391.1355 402.0532 434.5065 497.1008 684.3552 760.4050 791.7909 819.4330 824.6274 924.9235 965.8570 1014.1980 1089.5398 1106.5843 1116.7211 1181.3077 1302.4563 1361.5393 1372.5503 1381.7981 1407.8501 1450.8636 1492.8215 1500.1371 1747.8716 2972.0890 3012.8989 3095.0020 3171.7013 3197.4085 3838.2367 Zero-point correction (Hartree): 0.106966 2-ONO2-2-OH-1-propoxyl.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59524306 Electronic state : 2-A Cartesian coordinates (Angs): C 1.226025 -0.843030 -0.629820 C 0.666529 0.412547 0.040085 O 2.505344 -1.108188 -0.251767 H 0.631013 -1.726676 -0.359560 H 1.153576 -0.735120 -1.720689 O 1.355136 1.470326 -0.513291 O -0.713596 0.666644 -0.444893 C 0.729183 0.410431 1.549754 N -1.729494 -0.181055 -0.075983 O -1.445046 -1.215376 0.469304 O -2.808454 0.225899 -0.368254 H 1.167430 2.277844 -0.023489 H 0.297996 1.335574 1.934489 H 1.777983 0.356529 1.833615 H 0.200966 -0.434893 1.978607 Rotational constants (GHz): 2.9454800 1.1568000 1.0410900 Vibrational harmonic frequencies (cm-1): 60.2863 91.1478 129.7275 206.3668 224.5639 256.9506 317.4132 340.9647 393.8988 405.0672 426.8374 499.6411 678.4929 749.5302 767.6760 818.4021 826.2347 926.2338 963.0189 1011.4992 1103.9008 1110.9322 1115.8464 1156.6765 1318.3928 1360.4726 1381.8261 1401.1833 1414.3894 1426.4020 1487.9931 1512.2620 1746.1033 2996.6601 3034.6440 3078.0481 3157.5215 3191.7292 3849.8619 Zero-point correction (Hartree): 0.106934 2-ONO2-2-OH-1-propoxyl.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.58859101 Electronic state : 2-A Cartesian coordinates (Angs): C 1.232422 -0.774330 -0.788230 C 0.675377 0.395439 0.053784 O 2.481570 -1.056663 -0.289973 H 0.552968 -1.622878 -0.699996 H 1.288950 -0.399257 -1.814894 O 1.350281 1.525784 -0.346473 O -0.696748 0.684475 -0.406155 C 0.747148 0.179893 1.550061 N -1.734878 -0.164616 -0.076908 O -1.474784 -1.224051 0.423264 O -2.800071 0.282373 -0.359540 H 1.150075 2.253400 0.252117 H 0.201185 0.975880 2.058860 H 1.797425 0.224328 1.832675 H 0.341874 -0.780522 1.846917 Rotational constants (GHz): 2.9846000 1.1576000 1.0481100 Vibrational harmonic frequencies (cm-1): 56.7495 97.7223 122.7945 212.3989 237.4083 274.9927 330.3382 356.5297 382.7081 413.5832 430.8614 508.7389 661.3917 759.0767 807.9223 818.4322 919.5269 950.9155 984.3949 1083.4161 1090.1837 1120.7869 1145.9226 1315.8601 1338.4450 1381.9056 1401.4125 1421.4330 1486.1808 1502.7199 1520.7453 1754.0338 1860.1988 3041.8342 3075.1701 3146.2945 3158.6538 3201.6300 3845.1187 Zero-point correction (Hartree): 0.109850 2-ONO2-2-OH-1-propoxyl.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59488685 Electronic state : 2-A Cartesian coordinates (Angs): C -1.739117 -0.859635 -0.316005 C -0.600001 0.141924 -0.034196 O -2.930399 -0.425309 0.172165 H -1.800090 -1.131688 -1.375993 H -1.520978 -1.791230 0.237280 O -0.662272 0.571078 1.281366 O 0.545408 -0.718447 -0.197262 C -0.635865 1.289459 -1.026271 N 1.809088 -0.171900 0.016615 O 1.884092 0.985984 0.293274 O 2.674138 -0.978205 -0.111416 H -1.581911 0.512737 1.569921 H 0.061483 2.069493 -0.744910 H -1.646034 1.700709 -1.017565 H -0.413926 0.931972 -2.031209 Rotational constants (GHz): 3.5476400 1.0641900 0.9868500 Vibrational harmonic frequencies (cm-1): 58.0850 75.2773 114.4388 176.9978 243.6280 265.3858 308.5789 349.8123 360.7704 390.7102 480.0014 526.1183 710.0898 751.1999 812.3911 817.3268 853.7983 923.3431 963.0363 1001.4740 1077.4127 1104.1081 1126.6815 1234.8584 1261.9875 1332.8538 1369.4229 1383.3364 1411.3682 1421.3210 1487.9038 1506.0153 1775.1506 2943.6983 3048.3804 3075.5858 3143.2056 3205.2485 3804.6973 Zero-point correction (Hartree): 0.106836 2-ONO2-2-OH-1-propoxyl.ttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59047684 Electronic state : 2-A Cartesian coordinates (Angs): C -1.725408 -0.935463 -0.264387 C -0.622190 0.128203 0.033437 O -2.931920 -0.353789 0.012050 H -1.628006 -1.222026 -1.315608 H -1.528132 -1.792948 0.389935 O -0.660422 0.565521 1.334272 O 0.545886 -0.716017 -0.201621 C -0.723531 1.307794 -0.908044 N 1.807602 -0.151569 -0.035456 O 1.881593 1.020660 0.175203 O 2.676996 -0.957867 -0.134478 H -0.882112 -0.159815 1.927855 H -0.081720 2.114991 -0.576309 H -1.757247 1.646958 -0.911941 H -0.446289 1.002567 -1.915184 Rotational constants (GHz): 3.5507600 1.0696200 0.9844600 Vibrational harmonic frequencies (cm-1): 52.5336 91.7537 96.9833 165.0034 221.6186 295.8679 321.3068 340.4917 377.1379 383.3367 477.9242 511.7676 669.9535 753.5011 812.9456 837.6228 896.8700 935.0470 984.6801 1065.4904 1082.8459 1135.0077 1159.3507 1276.0286 1311.7325 1379.9993 1411.8506 1438.7733 1486.8318 1501.3016 1535.8035 1770.6447 1834.3252 3015.7455 3094.8477 3102.4428 3169.0940 3208.8423 3845.9268 Zero-point correction (Hartree): 0.109473 2-ONO2-2-OH-1-propoxyl.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59520983 Electronic state : 2-A Cartesian coordinates (Angs): C -1.730952 -0.884752 -0.228961 C -0.616497 0.138734 0.050103 O -2.982633 -0.389657 -0.044993 H -1.658260 -1.252786 -1.264004 H -1.595203 -1.779197 0.400221 O -0.634099 0.574031 1.358890 O 0.544298 -0.712964 -0.196862 C -0.720168 1.330132 -0.873919 N 1.812915 -0.164115 -0.051684 O 2.673100 -0.982858 -0.139202 O 1.903863 1.011705 0.131508 H -0.780314 -0.167158 1.956325 H -0.094002 2.143788 -0.528854 H -1.759926 1.653348 -0.875438 H -0.433226 1.044075 -1.884535 Rotational constants (GHz): 3.5342800 1.0573600 0.9718500 Vibrational harmonic frequencies (cm-1): 51.7953 93.5496 130.4133 161.8244 223.4609 296.3351 343.4735 354.0629 378.8587 387.6085 483.0403 499.3847 623.1362 715.3589 756.4351 818.0777 849.6786 910.6363 938.0723 1004.3155 1076.7977 1110.2615 1123.8706 1171.3631 1299.9532 1353.4439 1382.4023 1395.4536 1412.9872 1447.7977 1488.3698 1509.1575 1768.3843 2970.7534 3003.7081 3089.0244 3159.9043 3208.7395 3841.0352 Zero-point correction (Hartree): 0.106693 2-ONO2-2-OH-1-propoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.59437712 Electronic state : 2-A Cartesian coordinates (Angs): C 1.734457 -0.969684 -0.064307 C 0.629065 0.113439 -0.028182 O 2.941126 -0.317412 -0.014501 H 1.585813 -1.619668 0.803011 H 1.602978 -1.515627 -1.002513 O 0.631274 0.740706 -1.247200 O -0.549222 -0.758388 0.120925 C 0.773981 1.036891 1.164045 N -1.785981 -0.169382 0.016365 O -2.683682 -0.935281 0.145602 O -1.839641 1.017131 -0.189846 H 0.019282 1.484829 -1.220343 H -0.033061 1.763240 1.197387 H 1.724943 1.557712 1.073709 H 0.778042 0.457262 2.085011 Rotational constants (GHz): 3.6043900 1.0701000 0.9944500 Vibrational harmonic frequencies (cm-1): 66.3790 104.8313 144.3452 174.1498 236.1885 300.6132 344.6036 360.2613 380.9848 450.8660 468.9552 515.6546 671.0148 758.2876 817.8392 841.7175 892.3833 961.3007 986.4055 1076.3535 1090.9154 1121.0431 1156.7580 1314.1044 1325.2931 1382.0088 1409.1874 1423.7815 1492.8011 1499.9314 1525.6776 1718.1001 1753.8026 3033.4850 3089.8445 3121.0758 3169.2289 3182.1632 3838.6633 Zero-point correction (Hartree): 0.109810 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- 2-ONO2-2-OH-1-propoxyl_ts1.mmmp 1.362e+41 0.00 0.00 1.362e+41 27.4 2-ONO2-2-OH-1-propoxyl_ts1.pmmp 3.904e+41 0.78 0.78 1.054e+41 21.2 2-ONO2-2-OH-1-propoxyl_ts1.ptmp 4.033e+41 0.87 0.87 9.279e+40 18.7 2-ONO2-2-OH-1-propoxyl_ts1.ttmm 4.171e+41 0.94 0.94 8.546e+40 17.2 2-ONO2-2-OH-1-propoxyl_ts1.tmpm 3.160e+41 1.40 1.40 2.981e+40 6 2-ONO2-2-OH-1-propoxyl_ts1.pppp 3.973e+41 1.82 1.82 1.843e+40 3.71 2-ONO2-2-OH-1-propoxyl_ts1.tmtp 2.942e+41 1.86 1.86 1.267e+40 2.55 2-ONO2-2-OH-1-propoxyl_ts1.ttmp 5.787e+41 2.73 2.73 5.758e+39 1.16 2-ONO2-2-OH-1-propoxyl_ts1.mttp 5.438e+41 2.80 2.80 4.777e+39 0.961 2-ONO2-2-OH-1-propoxyl_ts1.tptm 2.226e+41 2.32 2.32 4.438e+39 0.893 2-ONO2-2-OH-1-propoxyl_ts1.mtmm 4.275e+41 3.63 3.63 9.360e+38 0.188 2-ONO2-2-OH-1-propoxyl_ts1.mppp 5.514e+41 4.30 4.30 3.896e+38 0.0784 2-ONO2-2-OH-1-propoxyl_ts1.mmmm 3.178e+41 5.01 5.01 6.701e+37 0.0135 2-ONO2-2-OH-1-propoxyl_ts1.mppm 7.049e+41 7.29 7.29 3.202e+36 0.000644 2-ONO2-2-OH-1-propoxyl_ts1.pppm 2.042e+41 7.62 7.62 5.305e+35 0.000107 Total 4.971e+41 100 2-ONO2-2-OH-1-propoxyl_ts1.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57341285 Electronic state : 2-A Cartesian coordinates (Angs): C 0.982256 1.499489 0.519948 C 0.863504 -0.513543 0.002730 O 0.357971 2.031896 -0.404109 H 0.518978 1.348835 1.503436 H 2.086538 1.491108 0.511005 O 0.920826 -1.242393 1.140254 O -0.325804 -0.674801 -0.665456 C 1.984367 -0.632460 -0.982686 N -1.523266 -0.209324 -0.033493 O -1.451181 0.114977 1.105255 O -2.442456 -0.255697 -0.774796 H 1.831569 -1.302286 1.445957 H 1.941633 -1.608643 -1.469904 H 2.942585 -0.527954 -0.475431 H 1.885944 0.151436 -1.729748 Rotational constants (GHz): 2.2170300 1.4261700 1.2216800 Vibrational harmonic frequencies (cm-1): i272.0065 46.8636 109.7726 145.8040 163.5616 238.4007 248.8355 271.8741 295.7851 327.0650 365.3670 439.6149 503.8529 606.4276 674.6514 741.2768 791.8113 863.3168 936.5735 1014.5255 1052.3738 1106.1857 1154.4016 1245.5252 1317.5449 1341.5331 1412.8441 1428.3914 1472.0490 1477.7265 1497.1529 1619.5818 1815.8776 2935.5357 3043.8781 3061.1141 3136.2040 3170.2382 3866.5978 Zero-point correction (Hartree): 0.104659 2-ONO2-2-OH-1-propoxyl_ts1.mmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -547.84195357 E(CCSD/Aug-CC-pVTZ) (Hartree): -547.74813207 T1 diagnostic: 0.027244 E(MP2/Aug-CC-pVTZ) (Hartree): -547.72512812 E(MP3/Aug-CC-pVTZ) (Hartree): -547.72141232 E(PMP2/Aug-CC-pVTZ) (Hartree): -547.74174727 E(PMP3/Aug-CC-pVTZ) (Hartree): -547.73337357 E(PUHF/Aug-CC-pVTZ) (Hartree): -545.83661949 E(UHF/Aug-CC-pVTZ) (Hartree): -545.81718184 E(UM062X/Aug-CC-pVTZ) (Hartree): -548.58214667 Electronic state : 2-A Cartesian coordinates (Angs): C 0.846763 1.536172 0.609434 C 0.935049 -0.457256 -0.026869 O 0.070917 2.031173 -0.212933 H 0.500151 1.270422 1.619283 H 1.935964 1.664517 0.506566 O 1.098308 -1.219930 1.063259 O -0.250782 -0.626577 -0.751172 C 2.077264 -0.472851 -0.981794 N -1.446177 -0.298641 -0.096189 O -1.418538 -0.265186 1.106939 O -2.352914 -0.150150 -0.833206 H 0.291993 -1.187696 1.598516 H 2.103575 -1.430655 -1.505370 H 3.004198 -0.347060 -0.428372 H 1.956978 0.329938 -1.705026 Rotational constants (GHz): 2.2376300 1.4540800 1.2544400 Vibrational harmonic frequencies (cm-1): i266.1694 76.2926 117.1214 151.3875 179.8631 236.1144 254.1157 290.0236 328.9107 366.9471 438.2250 488.6084 578.8245 623.8654 678.6418 752.0345 796.1854 897.8238 939.1527 997.1736 1049.3460 1098.9328 1155.4415 1238.9226 1303.1614 1376.4370 1405.6742 1440.5331 1472.9332 1478.3058 1491.3583 1627.4432 1794.1124 2954.7967 3027.5020 3066.5456 3147.0188 3182.7586 3764.9724 Zero-point correction (Hartree): 0.105405 2-ONO2-2-OH-1-propoxyl_ts1.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56927405 Electronic state : 2-A Cartesian coordinates (Angs): C -0.806565 1.729395 -0.343900 C -0.976806 -0.425312 -0.101945 O 0.156696 2.026215 0.351267 H -0.707041 1.565835 -1.428556 H -1.839753 1.871043 0.021550 O -1.920057 -0.806589 -0.987693 O 0.216582 -0.831261 -0.679727 C -1.251962 -0.598715 1.357074 N 1.430294 -0.420173 -0.055019 O 1.481311 -0.506314 1.129192 O 2.255031 -0.125312 -0.847604 H -2.774379 -0.867533 -0.550306 H -1.008594 -1.613448 1.678475 H -2.312053 -0.408943 1.528231 H -0.674739 0.108136 1.944884 Rotational constants (GHz): 2.1270300 1.4333500 1.2399900 Vibrational harmonic frequencies (cm-1): i210.3587 51.8829 88.1153 91.6320 155.3529 185.9654 221.3166 248.7469 275.8163 323.7841 397.5846 414.1757 448.8206 602.8527 638.3241 736.4060 817.5195 864.2332 926.4303 1016.2201 1041.6272 1122.0631 1141.9965 1245.4388 1333.7298 1360.4430 1410.9915 1425.7598 1468.5222 1489.2110 1502.8552 1669.7440 1810.1145 2929.1092 3012.2917 3057.9500 3129.6012 3179.2699 3877.1717 Zero-point correction (Hartree): 0.104142 2-ONO2-2-OH-1-propoxyl_ts1.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57423487 Electronic state : 2-A Cartesian coordinates (Angs): C -0.880434 1.734236 -0.302534 C -0.987694 -0.438231 -0.073255 O 0.163038 2.040802 0.255850 H -0.922002 1.597892 -1.397480 H -1.857684 1.837900 0.197927 O -1.970861 -0.840016 -0.899777 O 0.222669 -0.807784 -0.660378 C -1.278627 -0.647764 1.372419 N 1.440520 -0.400275 -0.035624 O 1.463070 -0.406305 1.150475 O 2.287532 -0.185086 -0.831275 H -1.659504 -0.826304 -1.813752 H -0.983169 -1.653255 1.678211 H -2.352610 -0.533425 1.500476 H -0.751723 0.076794 1.985045 Rotational constants (GHz): 2.1215800 1.4204900 1.2269900 Vibrational harmonic frequencies (cm-1): i203.0705 58.0252 82.5752 99.9761 155.6414 177.8891 223.1723 267.2836 315.4110 382.5651 396.5910 415.2623 454.3732 596.5240 633.8656 744.8889 805.1107 867.1355 909.3641 1010.2454 1051.4642 1133.4601 1139.4734 1244.8945 1300.5038 1373.8206 1407.3422 1449.3549 1473.5050 1487.6185 1491.9812 1676.2369 1813.7206 2932.2161 3001.3003 3067.9410 3150.4422 3186.7594 3822.0727 Zero-point correction (Hartree): 0.104340 2-ONO2-2-OH-1-propoxyl_ts1.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57528023 Electronic state : 2-A Cartesian coordinates (Angs): C 2.182718 -0.585679 -0.519410 C 0.500133 0.445209 -0.137689 O 2.469265 -1.174011 0.533564 H 1.712545 -1.123912 -1.356106 H 2.724934 0.332622 -0.805030 O 0.314585 1.212789 -1.231134 O -0.362579 -0.633395 -0.159669 C 0.791451 1.099574 1.173758 N -1.750812 -0.325406 0.057915 O -2.019100 0.799357 0.346227 O -2.440491 -1.273231 -0.082413 H 0.650503 2.102321 -1.079782 H -0.025504 1.760901 1.462175 H 1.716348 1.671115 1.096070 H 0.937598 0.328087 1.924725 Rotational constants (GHz): 2.7419900 1.1270200 0.9925200 Vibrational harmonic frequencies (cm-1): i342.9361 66.2894 89.1811 94.9258 174.6691 211.8230 222.1245 272.9881 324.7204 344.1123 387.2154 444.6309 523.4999 593.9568 673.2916 716.4472 792.2537 853.2576 878.9070 1009.6870 1045.3590 1118.9324 1171.9877 1237.3702 1318.3818 1348.2228 1414.5073 1432.2678 1454.5943 1478.7489 1489.1405 1599.2338 1802.7370 2932.4407 3017.8960 3071.9647 3143.1577 3178.5435 3860.9970 Zero-point correction (Hartree): 0.104318 2-ONO2-2-OH-1-propoxyl_ts1.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57651949 Electronic state : 2-A Cartesian coordinates (Angs): C 2.211210 -0.533514 -0.477930 C 0.515637 0.492981 -0.114096 O 2.379807 -1.276571 0.498223 H 1.822640 -0.943538 -1.426290 H 2.785090 0.402090 -0.575614 O 0.449947 1.419211 -1.088112 O -0.355786 -0.574761 -0.288298 C 0.731889 1.034931 1.256403 N -1.745034 -0.328779 0.028288 O -2.400081 -1.304609 -0.084023 O -2.040312 0.782590 0.335030 H 0.195316 1.008105 -1.923385 H -0.098300 1.676453 1.547390 H 1.649280 1.619748 1.261516 H 0.840200 0.205318 1.949546 Rotational constants (GHz): 2.6501500 1.1446600 0.9932100 Vibrational harmonic frequencies (cm-1): i347.4884 57.9953 78.4203 96.3402 171.1184 189.0905 216.8806 272.4937 341.1095 381.0555 427.4949 441.4810 505.9434 589.6201 652.1076 711.8496 789.9080 842.3181 872.7742 1012.6976 1041.3459 1116.6190 1167.2841 1242.4748 1286.7404 1373.3169 1414.9001 1446.4161 1459.4541 1472.5914 1489.5189 1600.9662 1805.4240 2929.6628 3005.1428 3085.0589 3160.2788 3184.4241 3826.4174 Zero-point correction (Hartree): 0.104246 2-ONO2-2-OH-1-propoxyl_ts1.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.58007950 Electronic state : 2-A Cartesian coordinates (Angs): C 0.899547 1.721731 -0.295195 C 0.984739 -0.411072 0.061777 O -0.233918 2.024072 0.060541 H 1.766968 1.873078 0.367829 H 1.132017 1.562340 -1.361305 O 1.074968 -0.585552 1.381242 O -0.177968 -0.830058 -0.595841 C 2.178669 -0.853858 -0.708216 N -1.429408 -0.414613 -0.089357 O -1.519031 -0.244892 1.094791 O -2.260967 -0.366752 -0.923725 H 0.231598 -0.347022 1.796932 H 2.331113 -1.926050 -0.566102 H 3.053543 -0.327413 -0.331607 H 2.048213 -0.647991 -1.766508 Rotational constants (GHz): 2.2055800 1.4301600 1.2243800 Vibrational harmonic frequencies (cm-1): i230.4348 63.2030 75.1146 139.8623 164.4135 184.5851 199.5884 278.3005 288.8919 368.5441 434.3772 468.2037 546.9756 599.0622 647.4934 748.9871 778.9479 884.6282 937.3745 998.6068 1048.5038 1108.0817 1138.2794 1253.1179 1322.6521 1382.9519 1403.1313 1449.1825 1473.1175 1489.4458 1494.9769 1660.7353 1796.1459 2940.8207 3012.8284 3062.8893 3140.1064 3183.5737 3734.7918 Zero-point correction (Hartree): 0.104574 2-ONO2-2-OH-1-propoxyl_ts1.pppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56935669 Electronic state : 2-A Cartesian coordinates (Angs): C -0.808384 1.550268 0.549747 C -0.941556 -0.383383 -0.164186 O 0.065326 2.046093 -0.167986 H -1.875890 1.736842 0.340647 H -0.576107 1.245889 1.581977 O -1.780246 -0.297708 -1.216064 O 0.287930 -0.666535 -0.742606 C -1.406971 -1.207532 1.000097 N 1.448848 -0.350612 -0.004487 O 1.337158 -0.235478 1.178207 O 2.407684 -0.303038 -0.692120 H -2.690573 -0.396120 -0.920064 H -1.595506 -2.228794 0.659000 H -2.335413 -0.785134 1.386581 H -0.669798 -1.221199 1.793870 Rotational constants (GHz): 2.2263300 1.4367800 1.2515900 Vibrational harmonic frequencies (cm-1): i279.6218 64.2571 141.0462 150.0946 163.9414 198.7293 266.2736 274.2382 304.4960 322.3750 385.9295 414.4498 488.5412 594.7110 696.1660 762.6143 803.3249 879.5194 937.4741 1007.0977 1044.6345 1109.8732 1154.5529 1246.5219 1337.5484 1341.2282 1406.4343 1423.2556 1470.2888 1479.8456 1497.5469 1614.9495 1800.4346 2934.5396 3011.0396 3053.5464 3123.5214 3206.2498 3869.6614 Zero-point correction (Hartree): 0.104752 2-ONO2-2-OH-1-propoxyl_ts1.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57871882 Electronic state : 2-A Cartesian coordinates (Angs): C -0.966835 1.396821 0.766124 C -0.897102 -0.468652 -0.178514 O -0.331317 2.058698 -0.061858 H -2.067489 1.367003 0.735754 H -0.509139 1.094930 1.717994 O -1.792680 -0.286515 -1.158033 O 0.364871 -0.544826 -0.787098 C -1.283728 -1.505478 0.818141 N 1.500470 -0.234721 -0.016588 O 1.379339 -0.236501 1.170990 O 2.456846 -0.052573 -0.688188 H -1.484563 0.428917 -1.734464 H -1.349349 -2.474009 0.316024 H -2.264217 -1.254304 1.217169 H -0.559026 -1.561909 1.622637 Rotational constants (GHz): 2.2052700 1.4233100 1.2309700 Vibrational harmonic frequencies (cm-1): i287.5051 45.7093 95.0027 135.0637 155.4806 167.2448 263.1557 298.3675 312.6780 378.2322 413.8422 463.8582 510.8283 583.0949 657.2641 767.0701 803.7852 888.1122 923.3409 1005.3555 1044.5374 1122.5019 1156.5274 1250.2978 1307.2863 1376.3963 1408.3252 1447.9667 1477.7992 1482.0788 1490.6894 1627.1841 1794.1641 2961.3477 3044.9413 3061.0705 3145.0959 3199.3512 3769.5894 Zero-point correction (Hartree): 0.104875 2-ONO2-2-OH-1-propoxyl_ts1.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57961302 Electronic state : 2-A Cartesian coordinates (Angs): C -2.192407 -0.461690 -0.570917 C -0.528566 0.494563 0.020807 O -2.295987 -1.335633 0.307021 H -2.788119 0.462085 -0.497178 H -1.841663 -0.723199 -1.580114 O -0.708227 0.620188 1.335747 O 0.348597 -0.524734 -0.367818 C -0.472002 1.764908 -0.754679 N 1.728978 -0.324514 -0.036455 O 2.023345 0.712973 0.469122 O 2.393541 -1.256519 -0.331848 H -1.037349 -0.223797 1.687958 H 0.438304 2.311129 -0.505551 H -1.329754 2.381106 -0.498133 H -0.476566 1.547385 -1.820860 Rotational constants (GHz): 2.6814300 1.1792800 1.0059400 Vibrational harmonic frequencies (cm-1): i346.0497 62.4484 95.0921 115.8525 156.5421 168.1753 227.5443 265.8158 325.0425 369.4548 443.1241 496.3777 531.5501 607.9661 660.7655 688.5772 794.1610 852.9385 876.9002 1003.3567 1034.1047 1125.8090 1158.8956 1242.3243 1303.6110 1381.7837 1416.8180 1435.9532 1461.2556 1482.1103 1491.6801 1596.6954 1797.4771 2950.8385 3031.2301 3075.3898 3148.3978 3175.8212 3711.9192 Zero-point correction (Hartree): 0.104258 2-ONO2-2-OH-1-propoxyl_ts1.tmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57948273 Electronic state : 2-A Cartesian coordinates (Angs): C -1.583462 -0.933414 -0.803461 C -0.499091 0.568338 0.116136 O -2.439465 -1.105073 0.083052 H -1.837783 -0.381146 -1.719813 H -0.712298 -1.595935 -0.867990 O -0.484660 0.138469 1.384210 O 0.770927 0.761196 -0.397361 C -1.339644 1.759219 -0.233655 N 1.759685 -0.227238 -0.100797 O 1.387340 -1.344168 0.053055 O 2.848840 0.234709 -0.094519 H -1.272930 -0.422205 1.512355 H -0.989448 2.615235 0.346212 H -2.372919 1.541955 0.026814 H -1.263091 1.986841 -1.293616 Rotational constants (GHz): 2.8561900 1.1739600 0.9958300 Vibrational harmonic frequencies (cm-1): i235.3125 43.9129 81.6362 147.1081 201.9004 237.1835 248.3482 277.9059 342.2349 377.0575 450.8560 486.2088 539.7054 601.8745 636.3256 730.5040 811.8900 870.7024 941.7695 1005.7236 1049.0207 1126.2469 1176.6117 1242.9798 1336.0727 1342.4383 1407.3523 1420.6002 1463.8889 1483.0916 1492.6368 1611.8646 1808.7259 2980.9988 3066.8652 3077.5653 3148.9539 3181.2860 3626.0296 Zero-point correction (Hartree): 0.104969 2-ONO2-2-OH-1-propoxyl_ts1.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57883917 Electronic state : 2-A Cartesian coordinates (Angs): C -1.244421 -1.333360 -0.212433 C -0.572848 0.574477 0.172475 O -2.454310 -1.192734 -0.429783 H -0.544332 -1.462554 -1.056628 H -0.895645 -1.728251 0.752556 O -0.522086 0.738747 1.499866 O 0.664424 0.693628 -0.516153 C -1.559082 1.453538 -0.513453 N 1.705574 -0.138607 -0.126165 O 2.676678 -0.011134 -0.788474 O 1.515984 -0.868270 0.814078 H 0.115977 0.125572 1.889217 H -1.252684 2.494237 -0.399467 H -2.529137 1.295476 -0.051651 H -1.620612 1.195946 -1.566674 Rotational constants (GHz): 2.6255200 1.1512900 1.0530400 Vibrational harmonic frequencies (cm-1): i314.4742 58.7648 78.8572 131.3707 193.1506 223.2567 253.0032 276.4555 336.6994 364.3161 445.0293 487.2892 555.5840 609.6087 681.3845 757.4953 811.1738 906.6426 937.7472 987.5234 1039.7334 1091.2320 1144.1167 1253.0648 1295.3517 1373.7159 1401.9884 1442.0258 1463.9444 1474.0970 1480.4306 1603.2066 1775.6761 2930.2932 3024.8685 3077.6887 3166.3576 3195.6688 3789.8667 Zero-point correction (Hartree): 0.105066 2-ONO2-2-OH-1-propoxyl_ts1.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57797890 Electronic state : 2-A Cartesian coordinates (Angs): C -1.391657 1.204917 -0.325480 C -0.523717 -0.559533 0.068240 O -2.589534 0.849939 -0.311454 H -0.986660 1.813681 0.489503 H -0.850163 1.275166 -1.283420 O -1.295032 -1.386249 -0.646003 O 0.746936 -0.679801 -0.515273 C -0.595659 -0.663301 1.564483 N 1.745445 0.207676 -0.103262 O 2.827450 -0.147506 -0.428897 O 1.404390 1.196759 0.476896 H -2.183610 -0.984893 -0.693236 H -0.266057 -1.665309 1.847942 H -1.635238 -0.533198 1.856685 H 0.016124 0.083185 2.059752 Rotational constants (GHz): 2.9321000 1.1282900 1.0224800 Vibrational harmonic frequencies (cm-1): i260.4764 56.3411 107.6781 132.3931 194.8675 217.7512 264.2986 276.3005 358.3923 400.6984 426.6198 468.5263 504.9519 611.3966 681.4342 771.2624 811.9689 882.3290 948.9655 1012.8681 1035.1808 1123.8800 1172.7765 1238.3480 1333.4289 1347.5035 1405.2250 1408.8325 1451.6006 1481.2110 1494.0395 1595.1218 1782.4686 2957.7315 3066.2810 3079.2546 3152.6551 3195.8456 3609.3863 Zero-point correction (Hartree): 0.104932 2-ONO2-2-OH-1-propoxyl_ts1.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57958370 Electronic state : 2-A Cartesian coordinates (Angs): C -2.008807 -1.017215 -0.254941 C -0.490029 0.201687 0.019420 O -2.957356 -0.296339 0.124633 H -1.855273 -1.211224 -1.326977 H -1.589311 -1.774447 0.422599 O -0.623117 0.545059 1.309575 O 0.547574 -0.696388 -0.156992 C -0.686572 1.248000 -1.034546 N 1.879825 -0.171213 -0.002467 O 1.977909 0.991769 0.223829 O 2.699511 -1.011462 -0.132826 H -1.541324 0.820037 1.457846 H 0.022222 2.060374 -0.877769 H -1.702388 1.631418 -0.962367 H -0.536430 0.816392 -2.021423 Rotational constants (GHz): 3.5205000 1.0105100 0.9377800 Vibrational harmonic frequencies (cm-1): i316.9916 58.3774 81.3188 117.7836 139.9526 213.5039 249.1797 277.9564 335.8785 384.4531 398.9792 470.4288 513.2757 603.0463 672.6186 686.3090 789.0658 847.6088 875.9555 1016.8228 1040.9396 1132.4341 1187.2959 1234.3727 1324.4296 1336.9979 1409.4014 1418.4098 1446.7295 1484.9623 1492.4878 1588.4170 1807.3809 2961.4533 3042.3162 3078.1539 3157.2919 3172.0546 3751.1261 Zero-point correction (Hartree): 0.104338 2-ONO2-2-OH-1-propoxyl_ts1.ttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57651197 Electronic state : 2-A Cartesian coordinates (Angs): C -1.994137 -1.035302 -0.172809 C -0.501087 0.268554 0.095208 O -3.027023 -0.356063 -0.064581 H -1.631159 -1.347408 -1.164900 H -1.664473 -1.681686 0.658688 O -0.620034 0.766962 1.332207 O 0.504977 -0.691562 -0.041544 C -0.694771 1.272515 -0.988730 N 1.863795 -0.205411 -0.048412 O 2.017932 0.967857 0.065823 O 2.643871 -1.085385 -0.167467 H -0.515081 0.072648 1.994165 H -0.014572 2.111095 -0.849015 H -1.722923 1.623827 -0.940942 H -0.516161 0.810336 -1.956625 Rotational constants (GHz): 3.3336300 1.0113000 0.9236200 Vibrational harmonic frequencies (cm-1): i366.9218 60.3988 80.9313 89.6084 142.7402 195.1542 243.7737 268.7146 319.4399 376.4939 409.3553 452.3259 504.1994 601.9740 661.9008 694.3859 790.6246 842.5239 873.7493 1013.5422 1045.1267 1111.8880 1152.0636 1236.3353 1291.9156 1377.1392 1416.3810 1442.9961 1450.2573 1478.7077 1491.1809 1596.7230 1804.3248 2930.0310 3005.6588 3084.4160 3163.7517 3178.1219 3824.8760 Zero-point correction (Hartree): 0.104121 ################################################################################# 2-ONO2-2-OCH3-1-ethoxy (beta -OCH3) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- 2-ONO2-2-OCH3-1-ethoxyl.mptt 4.805e+41 0.00 0.00 4.805e+41 36.8 2-ONO2-2-OCH3-1-ethoxyl.ttpt 6.728e+41 0.65 0.65 2.251e+41 17.2 2-ONO2-2-OCH3-1-ethoxyl.tttm 5.054e+41 0.50 0.50 2.167e+41 16.6 2-ONO2-2-OCH3-1-ethoxyl.mpmt 6.622e+41 1.03 1.03 1.163e+41 8.91 2-ONO2-2-OCH3-1-ethoxyl.mtmm 6.248e+41 1.02 1.02 1.113e+41 8.53 2-ONO2-2-OCH3-1-ethoxyl.mmtt 1.657e+42 2.03 2.03 5.413e+40 4.15 2-ONO2-2-OCH3-1-ethoxyl.tmpt 5.131e+41 1.57 1.57 3.597e+40 2.76 2-ONO2-2-OCH3-1-ethoxyl.mppp 6.039e+41 1.87 1.87 2.561e+40 1.96 2-ONO2-2-OCH3-1-ethoxyl.ptmt 5.300e+41 2.27 2.27 1.139e+40 0.872 2-ONO2-2-OCH3-1-ethoxyl.pptt 5.761e+41 2.35 2.35 1.090e+40 0.835 2-ONO2-2-OCH3-1-ethoxyl.ptmp 3.300e+41 2.04 2.04 1.049e+40 0.803 2-ONO2-2-OCH3-1-ethoxyl.ppmp 3.027e+41 2.87 2.87 2.389e+39 0.183 2-ONO2-2-OCH3-1-ethoxyl.ptmm 4.975e+41 3.19 3.19 2.277e+39 0.174 2-ONO2-2-OCH3-1-ethoxyl.tpmp 4.859e+41 3.40 3.40 1.570e+39 0.12 2-ONO2-2-OCH3-1-ethoxyl.tptm 4.584e+41 4.62 4.62 1.863e+38 0.0143 2-ONO2-2-OCH3-1-ethoxyl.tmtm 3.993e+41 4.56 4.56 1.820e+38 0.0139 2-ONO2-2-OCH3-1-ethoxyl.mtpt 5.565e+41 5.29 5.29 7.300e+37 0.00559 2-ONO2-2-OCH3-1-ethoxyl.tmtp 3.498e+41 5.08 5.08 6.569e+37 0.00503 2-ONO2-2-OCH3-1-ethoxyl.pmtt 5.257e+41 5.46 5.46 5.180e+37 0.00397 2-ONO2-2-OCH3-1-ethoxyl.pmmt 5.118e+41 5.78 5.78 2.950e+37 0.00226 2-ONO2-2-OCH3-1-ethoxyl.mptp 5.381e+41 6.05 6.05 1.952e+37 0.0015 2-ONO2-2-OCH3-1-ethoxyl.tmpp 3.249e+41 6.29 6.29 7.934e+36 0.000608 2-ONO2-2-OCH3-1-ethoxyl.mmtp 3.290e+41 6.44 6.44 6.248e+36 0.000479 2-ONO2-2-OCH3-1-ethoxyl.ppmm 6.806e+41 6.98 6.98 5.217e+36 0.0004 2-ONO2-2-OCH3-1-ethoxyl.ppmt 6.219e+41 7.15 7.15 3.578e+36 0.000274 2-ONO2-2-OCH3-1-ethoxyl.pmtm 3.034e+41 7.88 7.88 5.011e+35 3.84e-05 2-ONO2-2-OCH3-1-ethoxyl.pmpp 1.932e+41 7.94 7.94 2.902e+35 2.22e-05 Total 1.305e+42 100 2-ONO2-2-OCH3-1-ethoxyl.mmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56838579 Electronic state : 2-A Cartesian coordinates (Angs): C 0.741665 1.491624 0.304233 C 0.786559 0.368336 -0.743555 O -0.392023 2.239585 0.269664 H 0.812240 1.099305 1.327505 H 1.634350 2.116642 0.166305 O 1.817609 -0.523845 -0.569304 O -0.488603 -0.263601 -0.999602 H 0.961132 0.818864 -1.719438 N -1.352291 -0.519552 0.054159 O -2.451740 -0.781100 -0.305863 O -0.913656 -0.481333 1.170838 C 1.807591 -1.376049 0.567361 H 0.986487 -2.089773 0.509425 H 1.731139 -0.820069 1.501562 H 2.753102 -1.909219 0.541429 Rotational constants (GHz): 2.1604700 1.5415400 1.1693800 Vibrational harmonic frequencies (cm-1): 51.6394 81.9023 120.4299 140.0256 220.4070 255.4670 288.3135 307.8273 399.8590 492.4947 554.6815 600.3503 693.2778 789.5626 824.9606 887.5988 934.0426 991.2700 1069.8018 1109.1117 1172.5361 1178.9592 1223.8150 1264.7550 1349.9100 1374.4517 1383.2533 1413.9440 1440.1192 1493.8774 1499.3547 1515.4675 1766.3570 3001.2588 3028.3183 3069.6527 3126.5761 3138.7075 3172.5787 Zero-point correction (Hartree): 0.108046 2-ONO2-2-OCH3-1-ethoxyl.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57487159 Electronic state : 2-A Cartesian coordinates (Angs): C 0.320474 1.779445 0.217147 C 0.770616 0.450074 -0.393030 O -0.783921 2.321764 -0.352952 H 0.120754 1.649706 1.289535 H 1.158035 2.489922 0.165704 O 1.611168 -0.166713 0.495948 O -0.303377 -0.402195 -0.840376 H 1.257760 0.622066 -1.359098 N -1.269342 -0.768233 0.090550 O -2.073975 -1.518310 -0.358847 O -1.189311 -0.316314 1.195373 C 2.347661 -1.253072 -0.045327 H 2.937172 -0.924292 -0.905004 H 1.683439 -2.062028 -0.350263 H 3.011046 -1.602295 0.739367 Rotational constants (GHz): 1.9350700 1.6049800 1.0603000 Vibrational harmonic frequencies (cm-1): 24.7875 58.3965 78.1978 128.4519 187.7161 220.7929 278.8554 325.0740 431.8774 458.8966 536.3393 605.6882 649.3111 807.6092 822.0009 899.9837 930.3309 1042.8937 1083.6733 1120.8634 1179.7176 1189.6052 1209.2422 1264.4180 1338.8697 1379.8209 1388.8295 1415.3681 1438.9257 1491.7915 1502.2813 1514.9948 1769.6897 2993.5289 3020.2836 3047.2358 3056.1615 3117.4938 3177.5030 Zero-point correction (Hartree): 0.107501 2-ONO2-2-OCH3-1-ethoxyl.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57681582 Electronic state : 2-A Cartesian coordinates (Angs): C -1.000344 1.370464 -0.459226 C -0.609171 0.009907 0.089181 O -2.080646 1.902964 0.176657 H -0.170308 2.083227 -0.339831 H -1.190548 1.292514 -1.538968 O -1.542440 -0.903637 -0.299761 O 0.646821 -0.424886 -0.533059 H -0.460506 0.033720 1.170866 N 1.798429 0.054347 0.046588 O 1.683716 0.873361 0.920101 O 2.791103 -0.412072 -0.412961 C -1.457774 -2.155372 0.367287 H -1.540154 -2.014600 1.447407 H -0.520326 -2.658357 0.129506 H -2.291858 -2.752771 0.013635 Rotational constants (GHz): 2.2510200 1.2213700 0.8824900 Vibrational harmonic frequencies (cm-1): 66.7542 79.9685 97.8172 105.9936 158.9578 237.1056 272.0797 296.5638 408.0759 445.3298 512.1043 669.1663 708.6190 771.1609 822.7977 958.0150 986.4300 1007.1101 1096.6089 1100.8796 1185.9688 1191.0381 1219.6948 1291.9174 1327.4915 1360.4620 1382.3059 1418.4747 1439.6345 1493.3607 1501.0266 1515.7582 1750.9060 2988.1047 3026.0397 3052.8287 3095.2371 3123.6268 3178.9705 Zero-point correction (Hartree): 0.107858 2-ONO2-2-OCH3-1-ethoxyl.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57548981 Electronic state : 2-A Cartesian coordinates (Angs): C -1.843509 0.738239 -0.125639 C -0.606154 0.051093 0.447872 O -1.797543 2.097036 -0.034213 H -1.970083 0.497227 -1.193039 H -2.742155 0.354980 0.378080 O -0.745285 -1.304904 0.649845 O 0.423894 0.335582 -0.510104 H -0.338489 0.492194 1.403611 N 1.730743 0.205155 -0.030239 O 1.879583 0.057237 1.144856 O 2.542284 0.273774 -0.895787 C -1.164198 -2.060725 -0.478870 H -0.554777 -1.833459 -1.354477 H -2.217302 -1.883736 -0.706899 H -1.032695 -3.104732 -0.212554 Rotational constants (GHz): 2.1823700 1.2628100 0.9715700 Vibrational harmonic frequencies (cm-1): 58.4662 71.7295 107.9164 119.1876 195.2542 217.1465 243.6205 311.1433 432.3913 478.0130 552.3796 605.6679 706.6636 764.0440 822.0289 925.3553 971.4417 992.2741 1090.4922 1103.8105 1180.1960 1188.1344 1213.9422 1253.2358 1335.1394 1375.3680 1384.5747 1415.7070 1433.7418 1487.1489 1512.3270 1515.5847 1778.1976 2978.8355 3018.9501 3053.6100 3119.7297 3163.6222 3173.6275 Zero-point correction (Hartree): 0.107873 2-ONO2-2-OCH3-1-ethoxyl.mptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56926451 Electronic state : 2-A Cartesian coordinates (Angs): C 0.751468 1.270843 0.512151 C 0.626935 0.125317 -0.508112 O 0.181815 2.438153 0.096751 H 0.405551 0.972085 1.509958 H 1.822666 1.517163 0.606244 O 1.778991 -0.583193 -0.731445 O -0.336708 -0.874844 -0.050447 H 0.287629 0.527238 -1.460111 N -1.643389 -0.452059 -0.002822 O -2.401529 -1.289990 0.369339 O -1.866169 0.681266 -0.332415 C 2.373227 -1.190490 0.409638 H 1.700717 -1.920083 0.858767 H 2.658775 -0.446362 1.156366 H 3.267410 -1.690772 0.052211 Rotational constants (GHz): 2.2564400 1.3674300 0.9390600 Vibrational harmonic frequencies (cm-1): 64.4083 77.2240 96.6630 121.3021 165.8452 211.5388 289.3982 365.4251 388.1421 433.1547 540.6912 663.4734 781.9698 820.7525 852.5578 971.7797 982.6134 1008.3358 1061.9899 1108.3264 1182.4151 1188.6565 1213.9352 1275.8116 1311.6342 1364.4011 1384.4131 1413.6691 1421.5875 1490.6565 1506.5589 1517.6007 1752.7407 2967.9973 3032.0124 3058.7237 3129.9804 3147.2182 3178.7662 Zero-point correction (Hartree): 0.108314 2-ONO2-2-OCH3-1-ethoxyl.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -547.83774255 E(CCSD/Aug-CC-pVTZ) (Hartree): -547.74924452 T1 diagnostic: 0.021990 E(MP2/Aug-CC-pVTZ) (Hartree): -547.72419354 E(MP3/Aug-CC-pVTZ) (Hartree): -547.72991265 E(PMP2/Aug-CC-pVTZ) (Hartree): -547.73079403 E(PMP3/Aug-CC-pVTZ) (Hartree): -547.73466802 E(PUHF/Aug-CC-pVTZ) (Hartree): -545.85048745 E(UHF/Aug-CC-pVTZ) (Hartree): -545.84281075 E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57844235 Electronic state : 2-A Cartesian coordinates (Angs): C -2.050107 0.526924 -0.135332 C -0.763033 -0.229800 0.152690 O -2.080894 1.781051 0.390331 H -2.206541 0.592709 -1.222670 H -2.904437 -0.049012 0.246937 O -0.907825 -1.503820 -0.335232 O 0.256273 0.492348 -0.570657 H -0.507720 -0.206160 1.212347 N 1.511947 0.581939 0.019886 O 2.282779 1.200915 -0.637634 O 1.679800 0.047319 1.079334 C 0.143238 -2.401867 -0.012574 H 0.319305 -2.420872 1.064477 H 1.065712 -2.121495 -0.523466 H -0.171591 -3.382796 -0.354666 Rotational constants (GHz): 1.9947200 1.4186700 0.9530800 Vibrational harmonic frequencies (cm-1): 56.2953 79.2488 102.3391 149.7424 191.8951 241.1288 250.3290 326.8494 424.3195 477.8400 520.7988 603.2786 639.8350 766.2449 818.2383 936.8224 955.4304 1040.2117 1089.8597 1108.2826 1181.8989 1186.4969 1218.6859 1266.4651 1326.2219 1375.3931 1379.1910 1425.9370 1434.8289 1494.8108 1501.0722 1517.3186 1766.9902 2989.8467 3023.6684 3054.2895 3118.5559 3121.8686 3174.8896 Zero-point correction (Hartree): 0.107843 2-ONO2-2-OCH3-1-ethoxyl.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57661748 Electronic state : 2-A Cartesian coordinates (Angs): C 1.897770 -0.798474 -0.224517 C 0.666285 0.044828 0.077417 O 2.029662 -1.910505 0.549370 H 1.900824 -1.086891 -1.286065 H 2.793945 -0.172978 -0.094358 O 0.691380 1.209985 -0.664571 O -0.423163 -0.773408 -0.353355 H 0.569729 0.235964 1.147373 N -1.676526 -0.332984 0.051051 O -1.721106 0.602414 0.799709 O -2.565122 -0.970050 -0.410583 C 0.769914 2.407362 0.095542 H 1.711864 2.458731 0.646936 H -0.068590 2.478796 0.788318 H 0.730880 3.227480 -0.614767 Rotational constants (GHz): 2.0494300 1.3617800 0.9127200 Vibrational harmonic frequencies (cm-1): 67.1721 78.7264 101.2612 124.4430 154.8583 214.5405 229.1297 340.8247 419.9179 470.0359 513.6977 580.4244 689.4892 763.8653 822.8112 938.1113 994.3566 1050.9604 1086.1132 1106.6492 1173.7803 1186.5166 1222.0546 1255.3239 1323.0634 1367.7852 1377.3315 1421.1924 1439.5144 1490.3646 1508.2136 1514.4935 1771.6328 2984.9653 3016.1934 3048.4831 3103.8286 3123.0377 3175.8178 Zero-point correction (Hartree): 0.107646 2-ONO2-2-OCH3-1-ethoxyl.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57248656 Electronic state : 2-A Cartesian coordinates (Angs): C 2.053534 -0.607811 -0.179821 C 0.781285 0.189662 0.134091 O 1.927986 -1.830346 0.433806 H 2.130092 -0.692474 -1.268013 H 2.883789 -0.027017 0.231304 O 0.973127 1.460011 -0.341381 O -0.270815 -0.480343 -0.589078 H 0.540103 0.163951 1.196228 N -1.524404 -0.522881 0.016651 O -1.649798 -0.017126 1.095920 O -2.333101 -1.077712 -0.650875 C -0.036144 2.393561 0.017911 H -0.191386 2.399712 1.098182 H -0.977670 2.161543 -0.482063 H 0.314665 3.366107 -0.312410 Rotational constants (GHz): 2.0130100 1.4325200 0.9709100 Vibrational harmonic frequencies (cm-1): 54.0228 74.8164 100.3932 138.9200 191.2766 212.8508 255.7270 327.3426 397.9136 491.5966 536.4530 630.2385 753.0797 815.3095 932.4816 945.2155 1022.9586 1043.4584 1118.7420 1182.9585 1185.1119 1215.0728 1254.5884 1306.8632 1357.5253 1387.5446 1426.8263 1492.1929 1500.0869 1510.4814 1524.5691 1636.8207 1771.5131 3033.9456 3055.6149 3114.2113 3122.2766 3128.8570 3176.2314 Zero-point correction (Hartree): 0.110323 2-ONO2-2-OCH3-1-ethoxyl.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56921247 Electronic state : 2-A Cartesian coordinates (Angs): C -0.027630 1.857017 0.152558 C -0.730821 0.586250 0.603924 O 0.820540 1.668103 -0.899875 H -0.768055 2.633429 -0.076963 H 0.594084 2.244784 0.974923 O -1.568742 0.178164 -0.396069 O 0.226850 -0.409287 1.029602 H -1.265701 0.747332 1.547780 N 1.148003 -0.835744 0.042265 O 0.685977 -1.400441 -0.897916 O 2.283793 -0.635977 0.330995 C -2.336031 -0.974951 -0.090341 H -2.854336 -0.847583 0.864310 H -1.698985 -1.857405 -0.048319 H -3.063469 -1.084738 -0.888323 Rotational constants (GHz): 2.2327000 1.6196100 1.1887200 Vibrational harmonic frequencies (cm-1): 33.2497 102.1996 127.6396 143.0589 170.5255 216.4445 234.1566 324.1195 355.5511 494.9326 618.7109 688.0868 737.1768 743.1571 867.9144 884.6552 909.8582 1004.1806 1054.1876 1104.9097 1185.1398 1187.6539 1199.3287 1276.9724 1372.6613 1376.1184 1385.5672 1400.4468 1431.2160 1490.8797 1495.9713 1517.4949 1777.3476 2985.9885 3038.2281 3041.6648 3045.9631 3128.0979 3178.4263 Zero-point correction (Hartree): 0.107825 2-ONO2-2-OCH3-1-ethoxyl.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56680646 Electronic state : 2-A Cartesian coordinates (Angs): C 1.167345 -1.258423 0.504459 C 0.668655 0.118456 0.979235 O 1.558133 -1.359521 -0.795213 H 2.101748 -1.439258 1.062169 H 0.466038 -2.046754 0.803508 O 1.306452 1.196475 0.426273 O -0.776369 0.267353 0.994389 H 0.852904 0.177803 2.051863 N -1.517993 -0.136410 -0.106295 O -0.943904 -0.666223 -1.014876 O -2.676221 0.101150 0.011275 C 0.963534 1.600600 -0.897165 H -0.071244 1.946315 -0.931359 H 1.116954 0.801132 -1.615943 H 1.617619 2.437963 -1.120128 Rotational constants (GHz): 2.4262600 1.4126900 1.2384900 Vibrational harmonic frequencies (cm-1): 51.9163 119.9490 141.0141 160.0379 227.2255 234.9114 276.8540 318.3084 351.6955 483.7564 609.1204 693.3539 807.6669 815.2401 824.6294 928.8768 940.6087 995.0505 1009.5851 1132.0159 1180.7498 1219.6928 1228.1410 1274.2824 1341.2213 1381.2943 1395.6627 1412.9970 1430.0489 1487.1742 1510.5448 1515.8865 1763.0317 2966.2721 3041.4941 3066.4374 3111.6040 3150.4637 3185.5442 Zero-point correction (Hartree): 0.108861 2-ONO2-2-OCH3-1-ethoxyl.pmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56650693 Electronic state : 2-A Cartesian coordinates (Angs): C -0.874617 1.158163 0.785953 C -0.524565 -0.345417 0.714524 O -1.134958 1.767628 -0.403239 H -1.823989 1.253500 1.340112 H -0.120960 1.685496 1.382910 O -0.991485 -0.989419 -0.410497 O 0.867727 -0.619620 0.829893 H -0.892066 -0.828383 1.628638 N 1.693810 -0.073765 -0.157973 O 2.796379 -0.512317 -0.118259 O 1.223970 0.750402 -0.882699 C -2.403580 -1.060581 -0.475668 H -2.843093 -0.075072 -0.635000 H -2.809989 -1.506044 0.438433 H -2.643064 -1.699529 -1.319728 Rotational constants (GHz): 2.8001000 1.2631000 1.0696500 Vibrational harmonic frequencies (cm-1): 61.1812 101.8259 107.6659 141.7997 185.6388 222.4266 275.0480 319.3953 380.9121 459.8866 641.8907 675.1362 771.2390 811.6213 827.8588 916.9632 972.2683 1070.8218 1085.7973 1133.1882 1179.0624 1188.8778 1222.3415 1275.2051 1337.6949 1378.5882 1394.5630 1399.8167 1435.7539 1489.6264 1498.6590 1520.5921 1779.8781 2966.7092 3029.5988 3031.5285 3041.9629 3107.4419 3173.3804 Zero-point correction (Hartree): 0.108472 2-ONO2-2-OCH3-1-ethoxyl.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57022747 Electronic state : 2-A Cartesian coordinates (Angs): C 1.120375 -1.359882 0.622243 C 0.767630 0.133502 0.655658 O 1.255950 -1.926838 -0.605517 H 2.121926 -1.462110 1.071434 H 0.432669 -1.915749 1.270916 O 1.237124 0.761020 -0.458047 O -0.640334 0.409651 0.886984 H 1.164534 0.574238 1.577782 N -1.537451 -0.076006 -0.061184 O -2.616455 0.416513 0.032694 O -1.146382 -0.910673 -0.820673 C 1.220055 2.179027 -0.384845 H 1.792095 2.524620 0.480344 H 0.199478 2.556617 -0.317450 H 1.683877 2.541155 -1.296599 Rotational constants (GHz): 2.0770900 1.5623100 1.0883000 Vibrational harmonic frequencies (cm-1): 46.7496 81.8437 116.8841 125.4834 191.2218 208.4228 234.3399 342.3694 361.3663 504.0068 611.5583 673.7450 767.0626 815.0043 852.2360 918.8759 944.5738 1014.9582 1077.9921 1123.1859 1189.9770 1196.1520 1220.2049 1267.4914 1371.6612 1389.9085 1393.1525 1406.3985 1429.9605 1491.7388 1502.0579 1515.6619 1769.1633 2972.9583 3040.1182 3042.0540 3046.4430 3117.6237 3178.5321 Zero-point correction (Hartree): 0.108334 2-ONO2-2-OCH3-1-ethoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56727455 Electronic state : 2-A Cartesian coordinates (Angs): C -0.830385 1.239565 0.373045 C -0.464760 -0.244493 0.291221 O -1.281937 1.765377 -0.798573 H -1.548270 1.414765 1.186303 H 0.063642 1.815757 0.657846 O -1.413809 -1.014523 -0.351048 O 0.677947 -0.441462 -0.560121 H -0.238533 -0.629850 1.290584 N 1.892993 -0.176112 0.027300 O 1.891203 0.253962 1.152221 O 2.817860 -0.407318 -0.680175 C -2.696713 -0.954090 0.240152 H -3.175882 0.009987 0.054418 H -2.644686 -1.133707 1.318748 H -3.286186 -1.738348 -0.223933 Rotational constants (GHz): 3.0098200 1.0476000 0.9330200 Vibrational harmonic frequencies (cm-1): 47.8425 70.9291 94.0296 126.1344 192.6579 237.7856 268.3710 324.9035 395.1933 410.3376 613.2811 703.1283 742.4902 778.8189 820.8396 886.0385 966.9616 1019.2668 1086.8067 1123.3495 1167.2464 1185.6391 1211.2195 1289.6998 1346.1829 1359.8234 1379.4067 1394.8970 1435.3825 1489.9792 1504.5269 1519.4365 1756.2926 2987.2118 3019.5828 3031.1483 3060.9881 3094.0247 3173.0752 Zero-point correction (Hartree): 0.107791 2-ONO2-2-OCH3-1-ethoxyl.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57451901 Electronic state : 2-A Cartesian coordinates (Angs): C 0.841047 1.384229 -0.236185 C 0.480543 -0.020717 -0.731840 O 1.135675 1.457166 1.090821 H 1.635657 1.793012 -0.873394 H -0.045839 2.024656 -0.371511 O 1.543414 -0.878431 -0.795056 O -0.478997 -0.645107 0.168810 H 0.040877 0.031421 -1.725140 N -1.773760 -0.206732 0.054411 O -2.001383 0.658541 -0.751833 O -2.529248 -0.758305 0.786854 C 2.319126 -1.013337 0.392106 H 1.697885 -1.312243 1.234727 H 2.833020 -0.078780 0.632641 H 3.054743 -1.782902 0.180542 Rotational constants (GHz): 2.7982400 1.1637300 1.0338300 Vibrational harmonic frequencies (cm-1): 61.9862 85.7884 117.2666 152.9319 190.2610 242.7977 274.7790 320.1294 380.3925 477.2000 580.1344 743.5787 803.9826 822.8200 832.8883 927.3313 975.2698 989.2131 1033.9068 1102.6789 1173.5014 1183.0814 1226.0047 1279.0000 1298.5937 1357.4389 1398.8909 1402.0399 1428.1028 1490.7617 1503.7254 1507.3029 1752.0622 2972.0897 3036.8431 3045.8467 3128.6725 3143.8534 3177.9993 Zero-point correction (Hartree): 0.108489 2-ONO2-2-OCH3-1-ethoxyl.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56955580 Electronic state : 2-A Cartesian coordinates (Angs): C -0.896837 1.565943 0.442869 C -0.650456 0.054332 0.396541 O -1.215724 2.000698 -0.818281 H -1.741097 1.704463 1.128109 H 0.007120 2.038585 0.837611 O -1.750826 -0.585687 -0.085917 O 0.433466 -0.253769 -0.530141 H -0.349441 -0.295908 1.386500 N 1.709945 -0.167959 -0.016647 O 1.834724 0.231278 1.110467 O 2.549118 -0.508680 -0.785441 C -1.710224 -1.998976 0.055883 H -1.545452 -2.272213 1.101563 H -0.924784 -2.428309 -0.565390 H -2.676926 -2.369434 -0.269111 Rotational constants (GHz): 2.1847300 1.2870700 0.9815900 Vibrational harmonic frequencies (cm-1): 60.0959 71.4121 100.8096 116.1040 171.5214 222.8565 266.3819 327.9114 369.2417 471.8336 579.3725 682.7287 776.2501 820.1052 917.8550 946.2821 968.3677 1068.3965 1112.2812 1163.9488 1186.9284 1199.3495 1271.2922 1327.3663 1362.0976 1401.0792 1422.3851 1485.7462 1498.7369 1509.3009 1518.1437 1724.9917 1757.7125 3022.7505 3047.2423 3087.7561 3093.9731 3123.7046 3180.5354 Zero-point correction (Hartree): 0.110343 2-ONO2-2-OCH3-1-ethoxyl.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57485934 Electronic state : 2-A Cartesian coordinates (Angs): C -0.812869 1.573803 0.398726 C -0.653237 0.061893 0.414158 O -1.002767 2.099176 -0.842585 H -1.634594 1.856491 1.070281 H 0.092839 2.046347 0.808453 O -1.795362 -0.505946 -0.071045 O 0.410444 -0.349444 -0.501205 H -0.388859 -0.306105 1.409629 N 1.687278 -0.244094 -0.009266 O 2.516919 -0.684236 -0.737893 O 1.829871 0.271479 1.069965 C -1.851850 -1.919840 0.052563 H -1.690471 -2.217467 1.092117 H -1.107903 -2.395299 -0.585604 H -2.847050 -2.218679 -0.260593 Rotational constants (GHz): 2.1546400 1.3077400 0.9765200 Vibrational harmonic frequencies (cm-1): 62.8491 79.2457 103.6525 111.6564 167.9934 231.1098 258.6210 322.5866 365.1011 470.1229 577.4231 721.3461 749.5788 788.6481 823.6499 922.2453 962.2898 985.8265 1076.4724 1110.1200 1183.8835 1188.9477 1198.7145 1289.8562 1359.2063 1371.6117 1382.8612 1412.7952 1431.2028 1490.7510 1498.7830 1517.6623 1749.0688 2989.9871 3029.6982 3047.3690 3070.5200 3124.8530 3179.9117 Zero-point correction (Hartree): 0.108004 2-ONO2-2-OCH3-1-ethoxyl.ptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57321979 Electronic state : 2-A Cartesian coordinates (Angs): C 1.791870 -0.903028 0.592412 C 0.589828 0.016882 0.409063 O 2.195522 -1.539298 -0.542722 H 2.639940 -0.293280 0.941710 H 1.605058 -1.641264 1.384304 O 0.796174 0.931024 -0.602859 O -0.471826 -0.865474 0.038909 H 0.333363 0.508502 1.351275 N -1.728450 -0.272532 0.022907 O -1.825485 0.833206 0.476105 O -2.568090 -0.973313 -0.437662 C 0.903143 2.279071 -0.175099 H 1.784583 2.423501 0.455114 H 0.006699 2.583040 0.367357 H 1.010095 2.880505 -1.072542 Rotational constants (GHz): 2.3326400 1.3042800 0.9280800 Vibrational harmonic frequencies (cm-1): 77.7946 86.5407 105.8188 109.3821 161.6704 190.4760 282.7763 323.4230 375.4403 454.5447 571.5723 628.2249 712.0785 795.2196 822.7371 928.4571 943.8543 1008.0196 1082.0669 1115.4382 1178.1365 1187.8510 1206.4789 1259.6839 1360.1766 1367.4653 1394.2218 1405.5857 1439.6694 1492.5904 1509.0173 1512.9208 1771.8364 2981.9766 3023.7403 3042.7412 3079.0439 3112.9377 3174.8740 Zero-point correction (Hartree): 0.107704 2-ONO2-2-OCH3-1-ethoxyl.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57581930 Electronic state : 2-A Cartesian coordinates (Angs): C 1.672090 -0.989901 0.606195 C 0.449541 -0.074793 0.705334 O 2.190569 -1.134477 -0.647545 H 2.423222 -0.657514 1.333319 H 1.359537 -2.004435 0.902455 O 0.715902 1.255797 0.486314 O -0.478915 -0.591596 -0.258414 H 0.014652 -0.144703 1.699438 N -1.796361 -0.159789 -0.080281 O -2.070770 0.382940 0.947965 O -2.491366 -0.421601 -1.007630 C 1.399631 1.566131 -0.722238 H 0.894027 1.132687 -1.584397 H 2.431913 1.206225 -0.692461 H 1.400246 2.649144 -0.797649 Rotational constants (GHz): 2.7991800 1.1382100 1.0294300 Vibrational harmonic frequencies (cm-1): 61.2121 79.9705 124.2156 149.6631 194.1215 224.8726 285.8796 294.0379 381.3886 509.3201 597.2896 702.6219 807.9418 825.1723 831.1633 931.3329 946.0604 997.5788 1030.3520 1100.8937 1179.4984 1184.7014 1222.1344 1259.5761 1305.7408 1366.0578 1397.1425 1409.0759 1434.8028 1489.6561 1505.3327 1509.2402 1776.1214 2975.6565 3040.1218 3041.3535 3121.8639 3146.8815 3174.9609 Zero-point correction (Hartree): 0.108475 2-ONO2-2-OCH3-1-ethoxyl.ptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57465624 Electronic state : 2-A Cartesian coordinates (Angs): C 1.900060 -0.768006 0.607402 C 0.676265 0.122174 0.453055 O 2.452675 -1.186283 -0.565414 H 2.665545 -0.217888 1.173105 H 1.652296 -1.652865 1.210332 O 1.041171 1.241400 -0.247623 O -0.279868 -0.671532 -0.288735 H 0.234215 0.362624 1.421785 N -1.622137 -0.494991 0.022471 O -1.906418 0.244769 0.922954 O -2.340772 -1.137135 -0.671220 C 0.038823 2.236377 -0.377417 H -0.364869 2.513329 0.598457 H -0.773051 1.891359 -1.019988 H 0.515643 3.095359 -0.838924 Rotational constants (GHz): 2.3762000 1.2607500 0.9600400 Vibrational harmonic frequencies (cm-1): 55.0349 88.7674 102.1751 122.0436 185.3545 220.4982 297.4824 301.5572 356.5971 488.9279 545.4947 614.1192 673.6630 797.9972 817.8211 937.7346 950.7172 971.8306 1064.1494 1112.2241 1182.5891 1189.2403 1194.4633 1275.7227 1365.9299 1375.5448 1401.8500 1410.0856 1430.7452 1492.4284 1499.3354 1514.2423 1763.4850 2995.0557 3029.5622 3051.0725 3100.9139 3116.4209 3173.6074 Zero-point correction (Hartree): 0.107681 2-ONO2-2-OCH3-1-ethoxyl.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.56881204 Electronic state : 2-A Cartesian coordinates (Angs): C -1.259706 -0.995379 0.387327 C -0.685326 -0.086178 -0.707873 O -2.574298 -1.266810 0.142049 H -0.694422 -1.933806 0.465164 H -1.208595 -0.549163 1.387561 O -1.034878 1.236488 -0.631242 O 0.736941 -0.269993 -0.970872 H -1.092070 -0.438684 -1.654223 N 1.619657 -0.291064 0.090288 O 1.170617 -0.228257 1.203708 O 2.754004 -0.380553 -0.249044 C -0.599785 2.007177 0.478672 H 0.475558 2.181727 0.435431 H -0.849487 1.539368 1.430605 H -1.118771 2.957289 0.397903 Rotational constants (GHz): 2.5269100 1.2333700 1.0478600 Vibrational harmonic frequencies (cm-1): 52.0277 80.7959 124.5976 163.9406 213.7190 242.5114 302.6132 318.6924 398.3083 442.0367 523.2516 684.2540 698.1803 798.4235 820.8388 921.5593 939.1690 966.1497 1067.2384 1100.8291 1165.9895 1181.0492 1229.9602 1281.6398 1328.8127 1370.1104 1397.5458 1423.3095 1432.1821 1496.3751 1497.8967 1518.3645 1758.5826 3012.4407 3044.7513 3067.9701 3133.5750 3135.8517 3173.9880 Zero-point correction (Hartree): 0.108235 2-ONO2-2-OCH3-1-ethoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57609024 Electronic state : 2-A Cartesian coordinates (Angs): C -1.302102 -1.207789 0.063275 C -0.696602 0.112452 -0.407706 O -2.640861 -1.259974 -0.187225 H -0.801643 -2.068992 -0.399433 H -1.166077 -1.326019 1.146603 O -0.817875 1.054496 0.576397 O 0.667997 0.019651 -0.896430 H -1.199340 0.416573 -1.331610 N 1.621084 -0.393936 0.025577 O 1.235102 -0.934379 1.021716 O 2.734327 -0.162924 -0.321465 C -0.637405 2.393194 0.136119 H -1.358277 2.634506 -0.648497 H 0.374959 2.549558 -0.237973 H -0.810078 3.029827 0.997792 Rotational constants (GHz): 2.3070100 1.2915000 0.9678500 Vibrational harmonic frequencies (cm-1): 50.0415 81.8317 111.1894 135.2708 185.2898 222.3975 286.9416 303.1033 395.7735 487.7397 527.4436 669.6683 692.6067 792.0872 840.7464 926.6322 959.8344 1003.8382 1097.3399 1099.3874 1180.9832 1191.6325 1210.8767 1274.4642 1332.4685 1369.7474 1387.9732 1420.5482 1430.1853 1492.4323 1504.1568 1515.6156 1767.0949 3004.2691 3037.1097 3050.2327 3069.0984 3119.2220 3178.9952 Zero-point correction (Hartree): 0.107999 2-ONO2-2-OCH3-1-ethoxyl.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57111312 Electronic state : 2-A Cartesian coordinates (Angs): C -0.969888 -1.214191 0.185673 C -0.479529 0.032255 -0.566754 O -2.253037 -1.534409 -0.156385 H -0.347306 -2.083423 -0.082150 H -0.877650 -1.102573 1.270963 O -0.716094 1.214334 0.114427 O 0.893222 0.021496 -0.944093 H -0.973245 0.033644 -1.545383 N 1.817151 -0.033726 0.099665 O 2.920360 0.224618 -0.251574 O 1.415539 -0.349772 1.181416 C -2.093824 1.511201 0.252631 H -2.604801 0.773231 0.876841 H -2.582529 1.544155 -0.724851 H -2.154998 2.485318 0.727308 Rotational constants (GHz): 2.9237800 1.1167800 0.9591400 Vibrational harmonic frequencies (cm-1): 59.7347 86.3097 113.4112 124.5789 199.0592 214.1366 287.0372 368.2371 397.8779 448.2305 475.8923 656.4452 698.0082 791.1617 830.7259 923.4179 999.5916 1051.6546 1090.2474 1105.5775 1169.6520 1185.8210 1196.3894 1264.3029 1315.6307 1368.7322 1376.0281 1403.9626 1432.1553 1491.4314 1506.4840 1510.7293 1778.3055 2975.3258 3034.9855 3047.9124 3058.9813 3093.6588 3175.3425 Zero-point correction (Hartree): 0.107774 2-ONO2-2-OCH3-1-ethoxyl.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57007021 Electronic state : 2-A Cartesian coordinates (Angs): C -1.155532 -1.053814 0.445821 C -0.513201 -0.316927 -0.730495 O -2.504811 -1.177639 0.291394 H -0.705535 -2.053049 0.539260 H -0.971539 -0.568570 1.412011 O -0.772907 1.025389 -0.852838 O 0.914643 -0.577601 -0.830428 H -0.835584 -0.811785 -1.648261 N 1.715738 -0.069294 0.169514 O 2.876290 -0.161837 -0.063216 O 1.178234 0.386811 1.143570 C -1.392827 1.730542 0.217000 H -0.774198 1.729274 1.112606 H -2.379362 1.320039 0.436326 H -1.506178 2.749351 -0.140351 Rotational constants (GHz): 2.8657200 1.1665700 1.0372700 Vibrational harmonic frequencies (cm-1): 62.6830 86.1171 125.3663 144.7109 186.7642 223.9005 273.5836 355.5982 380.3567 406.8487 442.4041 600.5471 681.8009 791.9839 826.4709 921.9140 941.5972 982.8380 1065.1409 1094.9430 1163.8449 1182.3673 1235.1718 1271.6712 1329.7026 1382.7038 1402.0994 1418.9325 1433.5010 1490.2185 1513.8240 1519.8963 1760.7558 2996.3233 3032.0534 3067.7155 3101.0967 3142.7971 3176.5478 Zero-point correction (Hartree): 0.107568 2-ONO2-2-OCH3-1-ethoxyl.tpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57317304 Electronic state : 2-A Cartesian coordinates (Angs): C -0.915209 1.111648 -0.505546 C -0.451249 0.045314 0.488456 O -2.078474 1.711148 -0.132070 H -0.156892 1.910793 -0.537794 H -0.970676 0.710879 -1.526550 O -1.378661 -0.909983 0.783631 O 0.679343 -0.667299 -0.118856 H -0.120271 0.484708 1.425031 N 1.900346 -0.046392 -0.018110 O 1.928692 1.050885 0.475089 O 2.799692 -0.692389 -0.450647 C -2.097792 -1.465933 -0.311067 H -1.421074 -1.823844 -1.088136 H -2.797231 -0.738352 -0.726963 H -2.655508 -2.304517 0.092934 Rotational constants (GHz): 2.8532200 1.1079000 0.8833800 Vibrational harmonic frequencies (cm-1): 73.6606 78.4686 91.1943 113.5672 190.9772 241.7280 272.2192 330.7538 405.4876 413.0129 555.6904 670.0234 757.2523 786.1753 820.9689 935.3601 968.9744 994.6376 1053.7482 1093.8160 1165.4912 1185.4532 1235.8628 1293.6256 1305.5886 1364.2216 1384.4339 1414.7874 1422.4041 1489.0330 1508.9311 1516.7559 1751.2792 2977.4681 3025.3898 3054.0643 3122.6457 3157.1535 3177.9986 Zero-point correction (Hartree): 0.107986 2-ONO2-2-OCH3-1-ethoxyl.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57116288 Electronic state : 2-A Cartesian coordinates (Angs): C -0.825805 1.118273 -0.619472 C -0.425651 -0.169214 0.107698 O -1.882390 1.736705 -0.022080 H 0.010210 1.832642 -0.527351 H -0.986167 0.917696 -1.686155 O -1.278519 -1.216795 -0.172455 O 0.818906 -0.657997 -0.418774 H -0.336739 0.014471 1.181622 N 1.950713 -0.061003 0.098545 O 2.957588 -0.531509 -0.319011 O 1.800781 0.840876 0.878436 C -2.572602 -1.054095 0.381009 H -3.111332 -0.230243 -0.095852 H -2.516020 -0.863434 1.455425 H -3.101522 -1.984144 0.198164 Rotational constants (GHz): 3.1040100 1.0415100 0.8606700 Vibrational harmonic frequencies (cm-1): 74.5926 76.3442 96.3397 128.6433 188.2655 212.6698 275.1305 367.6274 389.7040 413.6512 474.9171 707.7558 763.0339 818.7270 837.8228 967.1666 1023.1414 1043.5690 1108.6616 1111.6944 1162.3322 1185.0143 1192.2868 1270.6366 1289.4210 1346.8327 1375.0020 1409.9532 1423.2862 1490.8423 1502.1338 1507.9711 1761.3822 2958.0421 3032.4709 3039.3064 3083.4065 3093.6702 3173.3687 Zero-point correction (Hartree): 0.107932 2-ONO2-2-OCH3-1-ethoxyl.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57732118 Electronic state : 2-A Cartesian coordinates (Angs): C 1.758159 -1.104313 -0.154273 C 0.657923 -0.084139 0.102199 O 2.919108 -0.802892 0.489676 H 1.436614 -2.109829 0.151335 H 1.956451 -1.167250 -1.234587 O 1.001715 1.079172 -0.527719 O -0.521962 -0.680127 -0.493905 H 0.476347 0.054581 1.168452 N -1.744036 -0.389894 0.098303 O -1.747735 0.301872 1.077225 O -2.659550 -0.892968 -0.467094 C 0.270960 2.236653 -0.150084 H 0.235355 2.333973 0.936215 H -0.746303 2.203275 -0.542363 H 0.794918 3.084839 -0.579686 Rotational constants (GHz): 2.6243100 1.1197800 0.8946600 Vibrational harmonic frequencies (cm-1): 49.4877 69.1614 110.8062 121.6675 195.6554 232.9531 260.0160 324.7799 390.1867 477.6960 512.7657 616.1520 691.4473 758.9923 818.4416 931.5722 962.1413 1000.9048 1097.3977 1106.3197 1180.9995 1188.7486 1215.2983 1283.0902 1329.1192 1366.8739 1388.7463 1425.3949 1428.5251 1496.0858 1502.0811 1515.0185 1764.8956 2990.2175 3024.8391 3056.6225 3116.3631 3124.0963 3173.5643 Zero-point correction (Hartree): 0.107755 2-ONO2-2-OCH3-1-ethoxyl.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.57756199 Electronic state : 2-A Cartesian coordinates (Angs): C 1.599105 -1.285096 -0.010710 C 0.530645 -0.210625 0.156704 O 2.836814 -0.822814 0.322943 H 1.367418 -2.192357 0.562956 H 1.635607 -1.593489 -1.067562 O 0.749861 0.832134 -0.714513 O -0.682291 -0.885315 -0.192080 H 0.474114 0.132186 1.191583 N -1.843217 -0.172668 0.088099 O -2.820778 -0.688263 -0.345273 O -1.732698 0.836459 0.723427 C 1.066517 2.077391 -0.104856 H 2.022067 2.015857 0.417251 H 0.277189 2.376498 0.585750 H 1.141258 2.802357 -0.909534 Rotational constants (GHz): 2.8672400 1.1200300 0.8766300 Vibrational harmonic frequencies (cm-1): 72.5182 85.8053 102.1667 129.8776 156.9301 181.8959 282.9877 341.0377 380.5526 455.0036 501.8216 635.8270 724.3407 747.3169 822.9654 934.6868 950.0994 1052.4195 1098.6843 1111.6380 1181.6957 1189.1100 1209.6907 1264.7987 1320.4753 1365.4708 1391.7063 1410.8586 1438.9756 1492.5188 1506.5303 1516.6698 1773.2808 2980.6634 3026.0283 3060.5467 3098.9245 3130.2820 3175.3230 Zero-point correction (Hartree): 0.107762 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- 2-ONO2-2-OCH3-1-ethoxyl_ts1.ttmm 1.326e+42 0.00 0.00 1.326e+42 82.8 2-ONO2-2-OCH3-1-ethoxyl_ts1.ptmp 1.301e+42 1.33 1.33 1.371e+41 8.57 2-ONO2-2-OCH3-1-ethoxyl_ts1.pppp 3.260e+41 1.33 1.33 3.475e+40 2.17 2-ONO2-2-OCH3-1-ethoxyl_ts1.ttmp 1.204e+42 2.14 2.14 3.249e+40 2.03 2-ONO2-2-OCH3-1-ethoxyl_ts1.tppm 2.086e+42 2.55 2.55 2.801e+40 1.75 2-ONO2-2-OCH3-1-ethoxyl_ts1.mtmp 3.847e+42 3.16 3.16 1.857e+40 1.16 2-ONO2-2-OCH3-1-ethoxyl_ts1.mttm 2.358e+42 2.94 2.94 1.638e+40 1.02 2-ONO2-2-OCH3-1-ethoxyl_ts1.pmpm 8.337e+41 2.94 2.94 5.848e+39 0.365 2-ONO2-2-OCH3-1-ethoxyl_ts1.mppm 1.680e+42 4.35 4.35 1.079e+39 0.0674 2-ONO2-2-OCH3-1-ethoxyl_ts1.mmmm 4.610e+41 4.59 4.59 1.981e+38 0.0124 2-ONO2-2-OCH3-1-ethoxyl_ts1.mmmp 2.918e+41 5.66 5.66 2.072e+37 0.0013 2-ONO2-2-OCH3-1-ethoxyl_ts1.pmmm 6.312e+41 7.40 7.40 2.344e+36 0.000146 Total 1.600e+42 100 2-ONO2-2-OCH3-1-ethoxyl_ts1.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55029152 Electronic state : 2-A Cartesian coordinates (Angs): C 0.594582 1.742910 0.232194 C 0.693769 -0.146006 -0.685339 O -0.501154 2.153260 -0.153469 H 0.715667 1.305631 1.235698 H 1.524636 2.098218 -0.245302 O 1.400538 -0.990160 0.072466 O -0.578364 -0.547593 -0.945799 H 1.152806 0.198988 -1.609568 N -1.500931 -0.532207 0.166677 O -1.037653 -0.397614 1.249241 O -2.609710 -0.703511 -0.197998 C 2.772763 -0.644349 0.206087 H 2.879416 0.243946 0.829708 H 3.218961 -0.464057 -0.774142 H 3.259096 -1.487658 0.683695 Rotational constants (GHz): 2.3734800 1.3066500 1.0258000 Vibrational harmonic frequencies (cm-1): i267.8263 57.4134 99.9561 126.1550 142.1979 154.9787 200.3204 262.2448 301.7750 384.3643 422.8658 441.1167 599.9622 655.9340 771.5218 779.4745 847.3742 970.6901 1073.6665 1129.4024 1155.2161 1182.9422 1203.9017 1253.5410 1298.8268 1360.0419 1437.9025 1481.5019 1498.2950 1500.7611 1510.4616 1628.3842 1824.4641 2928.3351 3007.3994 3054.3683 3122.3666 3133.1374 3189.1041 Zero-point correction (Hartree): 0.105234 2-ONO2-2-OCH3-1-ethoxyl_ts1.mmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.54900554 Electronic state : 2-A Cartesian coordinates (Angs): C -0.063279 1.934091 0.445608 C 0.751729 0.467513 -0.806100 O -1.258769 1.871299 0.149062 H 0.319444 1.451437 1.357977 H 0.583361 2.720096 0.026388 O 1.971520 0.111654 -0.403566 O -0.200001 -0.503142 -1.027363 H 0.793127 1.118455 -1.669878 N -1.078394 -0.859408 0.064715 O -0.638480 -0.749247 1.163591 O -2.105666 -1.283112 -0.324295 C 2.154047 -0.942940 0.539270 H 1.592952 -1.826088 0.240224 H 1.838535 -0.623037 1.529619 H 3.217532 -1.156604 0.530565 Rotational constants (GHz): 2.0719600 1.5509800 1.1447100 Vibrational harmonic frequencies (cm-1): i274.3769 65.0332 86.4687 144.8376 161.0892 186.2844 254.1754 256.1689 285.4796 345.8866 410.1667 519.2411 629.9628 650.7133 741.8101 775.5956 847.8202 946.9344 991.9241 1123.4797 1149.2185 1177.1817 1214.4903 1238.5071 1309.2623 1381.4862 1429.2156 1476.5649 1492.2924 1506.2226 1509.3307 1629.6962 1819.7565 2956.8984 3022.9207 3084.5807 3164.5832 3188.7183 3199.7424 Zero-point correction (Hartree): 0.105647 2-ONO2-2-OCH3-1-ethoxyl_ts1.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55027227 Electronic state : 2-A Cartesian coordinates (Angs): C -0.627995 1.795377 -0.174846 C -0.683056 -0.329365 0.141271 O 0.561044 2.068685 -0.051020 H -1.074005 1.620090 -1.168917 H -1.344851 2.006918 0.638149 O -1.770663 -0.831733 -0.440638 O 0.412904 -0.725754 -0.575234 H -0.597696 -0.366619 1.223878 N 1.654246 -0.532249 0.085169 O 1.618978 -0.363453 1.263432 O 2.565418 -0.613551 -0.662065 C -2.985336 -0.533422 0.239473 H -3.222384 0.526037 0.141909 H -2.907342 -0.801330 1.294455 H -3.756571 -1.128431 -0.236860 Rotational constants (GHz): 2.5289800 1.1396800 0.9212500 Vibrational harmonic frequencies (cm-1): i260.0206 52.4987 70.9017 81.0371 102.2556 157.5789 189.6671 205.6223 300.4500 317.5131 399.4595 422.6220 620.0567 668.1783 756.7540 787.6703 895.4555 963.7339 1086.7908 1119.8980 1165.9842 1184.7489 1208.9314 1251.1049 1310.2984 1354.9660 1432.2585 1486.7431 1501.8677 1504.5852 1511.6285 1651.8163 1808.0979 2924.2130 2992.0258 3060.8119 3131.0490 3148.2135 3190.3763 Zero-point correction (Hartree): 0.104836 2-ONO2-2-OCH3-1-ethoxyl_ts1.mtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55187009 Electronic state : 2-A Cartesian coordinates (Angs): C 2.296023 -0.676930 -0.195495 C 0.519870 0.135520 0.515592 O 2.192667 -1.882514 0.029002 H 2.108338 -0.280936 -1.208966 H 2.884466 -0.021467 0.466462 O 0.662255 1.457835 0.615264 O -0.337305 -0.327398 -0.445368 H 0.490382 -0.361937 1.474554 N -1.728588 -0.438516 -0.011316 O -1.951276 -0.150178 1.119605 O -2.433060 -0.808970 -0.881436 C 0.526749 2.228977 -0.578305 H -0.498828 2.198509 -0.941738 H 1.198021 1.856318 -1.351681 H 0.795639 3.243528 -0.306719 Rotational constants (GHz): 2.0535900 1.1920500 0.9049700 Vibrational harmonic frequencies (cm-1): i320.8709 37.3593 57.0070 67.4473 106.5679 133.5822 159.7316 215.4394 309.2554 315.4746 445.5579 521.7251 621.3215 635.9176 721.5694 788.1432 806.5823 926.5719 975.9192 1140.2309 1150.7548 1178.9403 1211.5323 1247.7827 1301.9431 1370.0521 1434.0383 1477.7507 1495.5104 1499.7181 1510.7951 1626.4411 1816.3147 2932.4954 3002.4500 3074.5252 3146.8365 3193.2988 3226.8410 Zero-point correction (Hartree): 0.104530 2-ONO2-2-OCH3-1-ethoxyl_ts1.mttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55230135 Electronic state : 2-A Cartesian coordinates (Angs): C 2.075714 -1.130681 -0.301938 C 0.468987 0.124939 0.103085 O 2.062120 -1.966511 0.601232 H 1.663447 -1.358692 -1.297467 H 2.777583 -0.278869 -0.270090 O 0.624922 1.241025 -0.609976 O -0.541513 -0.660747 -0.367611 H 0.569513 0.194268 1.181928 N -1.857744 -0.218438 0.058225 O -2.721816 -0.860324 -0.421774 O -1.885174 0.699878 0.816368 C 1.322935 2.286565 0.061942 H 2.324383 1.959245 0.343547 H 0.765742 2.590211 0.948658 H 1.389417 3.111389 -0.638585 Rotational constants (GHz): 2.0451400 1.1757500 0.8279300 Vibrational harmonic frequencies (cm-1): i312.6828 55.3312 62.5686 81.9319 100.0247 125.8419 159.5361 224.8095 295.1237 374.5529 429.2940 475.4744 606.5696 649.8734 714.6608 790.2338 815.7639 927.6967 1064.9121 1152.8067 1156.2187 1183.0160 1209.5851 1238.5261 1299.3263 1367.1832 1443.1008 1472.8097 1498.7674 1505.4875 1506.8746 1627.2090 1812.4384 2934.2195 3010.0787 3062.5176 3132.5833 3162.3938 3192.8704 Zero-point correction (Hartree): 0.104618 2-ONO2-2-OCH3-1-ethoxyl_ts1.pmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.54523368 Electronic state : 2-A Cartesian coordinates (Angs): C -0.498721 1.731252 0.406222 C -0.618396 -0.384574 0.865598 O -0.253473 1.727070 -0.796196 H -1.520156 1.923255 0.778151 H 0.303703 1.838842 1.153799 O -1.286363 -0.975719 -0.121209 O 0.672076 -0.782278 1.001540 H -1.097835 -0.301884 1.840610 N 1.538796 -0.397651 -0.139684 O 1.291824 -0.927677 -1.160634 O 2.396235 0.342562 0.193291 C -2.593698 -0.463847 -0.351142 H -2.520246 0.497307 -0.859579 H -3.136445 -0.357522 0.591153 H -3.098102 -1.185093 -0.984741 Rotational constants (GHz): 2.4232500 1.3586800 1.1394800 Vibrational harmonic frequencies (cm-1): i244.5376 56.6411 91.0799 108.4674 126.0009 168.1539 213.7399 241.6687 263.7254 312.2725 429.9363 481.4125 532.0162 641.4082 676.0340 783.9276 860.1742 946.9997 1065.5893 1125.5573 1145.6937 1181.2301 1204.7738 1254.5569 1306.8169 1350.4742 1434.2843 1489.6227 1492.5014 1501.0570 1520.4141 1657.0423 1841.5594 2938.3664 3008.8221 3052.6719 3115.3075 3131.7615 3188.5645 Zero-point correction (Hartree): 0.104660 2-ONO2-2-OCH3-1-ethoxyl_ts1.pmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55304076 Electronic state : 2-A Cartesian coordinates (Angs): C -1.195079 1.464275 -0.216547 C -0.384344 -0.255297 0.653528 O -2.338667 1.501104 0.250118 H -0.390511 2.084272 0.214657 H -1.011683 1.111186 -1.241339 O -0.646208 -1.281967 -0.154025 O 0.950593 -0.148674 0.968937 H -0.959621 -0.164543 1.571499 N 1.839223 0.088845 -0.122803 O 1.354759 0.436111 -1.151532 O 2.967482 -0.083653 0.185425 C -2.036015 -1.562009 -0.329336 H -2.516608 -0.752931 -0.877071 H -2.520232 -1.674687 0.641519 H -2.086951 -2.490403 -0.886895 Rotational constants (GHz): 2.6868800 1.0862900 0.9180200 Vibrational harmonic frequencies (cm-1): i273.7006 53.4515 83.5971 106.0272 117.7755 163.2755 185.5656 245.8788 303.1763 342.4756 457.7157 470.4368 626.9608 659.9985 761.7494 813.3488 860.6671 978.1080 1067.1609 1128.6260 1142.6651 1187.1415 1195.2433 1247.8493 1299.2467 1362.8312 1433.2276 1472.8508 1499.9187 1503.0179 1505.0737 1620.0509 1808.3616 2943.8426 3035.2468 3068.7285 3143.5762 3152.1180 3195.2486 Zero-point correction (Hartree): 0.105348 2-ONO2-2-OCH3-1-ethoxyl_ts1.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55599293 Electronic state : 2-A Cartesian coordinates (Angs): C -0.543228 1.801651 0.148682 C -0.615941 -0.217368 0.847553 O -0.088613 1.660147 -0.987416 H -1.625803 1.922530 0.316261 H 0.105450 2.121122 0.977802 O -1.866457 -0.618601 0.686160 O 0.244040 -0.887779 -0.007925 H -0.296853 -0.131448 1.879361 N 1.570330 -0.420870 0.006909 O 1.878054 0.281966 0.922224 O 2.210841 -0.845045 -0.891759 C -2.320730 -0.786033 -0.667653 H -1.932176 -1.715474 -1.076634 H -1.983554 0.053729 -1.275678 H -3.402898 -0.819376 -0.611241 Rotational constants (GHz): 2.4280300 1.2911900 1.1046500 Vibrational harmonic frequencies (cm-1): i270.0540 73.7473 115.3351 121.9272 138.7757 172.4124 202.2058 251.5670 295.1371 316.3546 415.4247 522.9151 644.1573 651.2884 782.8241 793.9238 919.6665 951.2269 990.1285 1128.2073 1134.6489 1187.8303 1219.8879 1248.7344 1314.8142 1356.9361 1419.5785 1483.1202 1497.4744 1504.9152 1517.6553 1641.1333 1797.0842 2952.7588 3026.2454 3077.2287 3158.6360 3188.1207 3196.8617 Zero-point correction (Hartree): 0.105732 2-ONO2-2-OCH3-1-ethoxyl_ts1.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55510828 Electronic state : 2-A Cartesian coordinates (Angs): C 2.115105 -1.147474 0.434191 C 0.380988 -0.015764 0.739149 O 2.574192 -0.768403 -0.644440 H 2.538045 -0.776196 1.381490 H 1.536326 -2.082605 0.502161 O 0.711837 1.257309 0.585375 O -0.422532 -0.584622 -0.218470 H 0.159807 -0.277410 1.766815 N -1.841141 -0.288305 -0.061251 O -2.144402 0.343063 0.899959 O -2.489012 -0.740500 -0.937716 C 0.857461 1.743154 -0.754670 H -0.113602 1.787977 -1.245850 H 1.533461 1.091967 -1.306961 H 1.271954 2.740142 -0.658584 Rotational constants (GHz): 2.7181400 1.0585500 0.9424000 Vibrational harmonic frequencies (cm-1): i306.9259 52.3513 68.0297 73.8147 142.1378 159.4642 177.5395 239.9889 295.5452 313.1302 458.4287 511.0668 611.7914 678.5318 726.1309 786.3207 801.7282 919.2185 966.1264 1140.1228 1147.2457 1180.1077 1213.3828 1253.1206 1318.4190 1366.3196 1433.7829 1477.4738 1486.0487 1504.0722 1511.3221 1628.6803 1810.3007 2944.4370 3015.6749 3073.6489 3151.4309 3192.4292 3197.9216 Zero-point correction (Hartree): 0.104858 2-ONO2-2-OCH3-1-ethoxyl_ts1.tppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55323068 Electronic state : 2-A Cartesian coordinates (Angs): C -0.986822 1.601391 -0.474625 C -0.347110 -0.386715 0.135176 O -2.097602 1.757630 0.020206 H -0.090222 2.037347 -0.003257 H -0.868428 1.276584 -1.521064 O -1.237455 -1.224938 -0.372392 O 0.854593 -0.595262 -0.521091 H -0.293374 -0.245118 1.210593 N 1.984332 -0.051652 0.101797 O 1.823981 0.490247 1.155712 O 2.970639 -0.214521 -0.534923 C -2.472244 -1.290480 0.350751 H -2.967682 -0.321938 0.322661 H -2.278368 -1.591236 1.381173 H -3.068442 -2.044488 -0.150592 Rotational constants (GHz): 2.6377700 0.9922300 0.8210800 Vibrational harmonic frequencies (cm-1): i249.6873 54.1516 69.3173 76.0419 97.2559 162.2805 175.6075 212.5090 293.0422 323.6827 392.7255 404.9227 645.7238 662.8995 756.7462 792.9872 923.7998 937.8779 1074.7793 1128.6321 1146.8179 1189.7868 1202.4190 1255.1237 1313.4404 1353.3378 1422.8051 1494.0611 1496.5597 1506.3395 1516.8775 1659.7886 1783.0903 2945.7998 3016.9213 3066.6821 3149.2576 3156.7630 3196.0802 Zero-point correction (Hartree): 0.104925 2-ONO2-2-OCH3-1-ethoxyl_ts1.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -547.81606116 E(CCSD/Aug-CC-pVTZ) (Hartree): -547.72208999 T1 diagnostic: 0.030203 E(MP2/Aug-CC-pVTZ) (Hartree): -547.69358019 E(MP3/Aug-CC-pVTZ) (Hartree): -547.69135109 E(PMP2/Aug-CC-pVTZ) (Hartree): -547.71394498 E(PMP3/Aug-CC-pVTZ) (Hartree): -547.70644299 E(PUHF/Aug-CC-pVTZ) (Hartree): -545.81757115 E(UHF/Aug-CC-pVTZ) (Hartree): -545.79413436 E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55709046 Electronic state : 2-A Cartesian coordinates (Angs): C 1.803559 -1.494185 0.004428 C 0.333129 -0.027902 0.193094 O 2.854399 -0.917319 0.295547 H 1.290247 -2.136653 0.738023 H 1.524538 -1.663890 -1.046918 O 0.655556 0.956909 -0.633813 O -0.749353 -0.740742 -0.227126 H 0.416987 0.158447 1.260547 N -2.029277 -0.100003 0.071375 O -1.978159 0.892222 0.723945 O -2.939367 -0.693473 -0.385581 C 1.634518 1.867981 -0.128368 H 2.566139 1.335310 0.059085 H 1.264883 2.330183 0.787789 H 1.770301 2.620472 -0.896848 Rotational constants (GHz): 2.9316400 0.9775200 0.7899500 Vibrational harmonic frequencies (cm-1): i282.5066 64.7456 74.5247 87.2500 108.5141 135.5971 170.1392 244.8455 313.9760 348.6546 413.6558 454.6509 580.7159 669.4197 707.2708 783.3189 803.6264 927.0806 1061.0700 1147.0265 1157.3021 1184.2290 1210.1762 1242.9157 1315.9930 1366.3271 1438.4970 1478.0185 1491.6165 1505.5966 1513.2416 1628.0568 1817.2858 2947.6144 3022.9814 3063.7749 3141.7319 3149.6605 3194.2357 Zero-point correction (Hartree): 0.104717 2-ONO2-2-OCH3-1-ethoxyl_ts1.ttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -548.55379812 Electronic state : 2-A Cartesian coordinates (Angs): C 1.887506 -1.280237 -0.260968 C 0.360138 -0.112813 0.520754 O 2.918403 -0.794974 0.210753 H 1.444080 -2.195392 0.162403 H 1.579296 -1.050948 -1.294652 O 0.770314 1.142448 0.582729 O -0.588054 -0.421624 -0.434298 H 0.209400 -0.557491 1.494720 N -1.963899 -0.200426 -0.011251 O -2.122870 0.138563 1.115980 O -2.731780 -0.410056 -0.882989 C 1.192142 1.760476 -0.636609 H 0.439141 1.641992 -1.413542 H 2.139170 1.314612 -0.940891 H 1.329392 2.810805 -0.405740 Rotational constants (GHz): 2.9642600 0.9606500 0.8676800 Vibrational harmonic frequencies (cm-1): i317.7533 55.4613 65.2961 97.4787 120.9964 147.4827 198.4807 233.5108 301.8226 307.7637 451.4074 515.9245 625.1840 649.0183 716.9191 788.1889 806.4192 929.8068 973.2798 1115.4250 1148.7846 1179.9075 1214.9284 1239.8664 1316.2043 1374.5645 1431.1306 1473.6840 1487.3560 1507.4063 1514.9748 1622.9485 1813.2674 2941.7455 3010.0318 3073.1346 3152.2401 3194.7976 3219.8933 Zero-point correction (Hartree): 0.104834 ################################################################################# 2-ONO2-2-OOH-1-ethoxy (beta -OOH) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- 2-ONO2-2-OOH-1-ethoxyl.mtmpt 4.580e+41 0.00 0.00 4.580e+41 35.3 2-ONO2-2-OOH-1-ethoxyl.ttppt 5.832e+41 0.54 0.54 2.362e+41 18.2 2-ONO2-2-OOH-1-ethoxyl.mpptm 7.797e+41 0.95 0.95 1.579e+41 12.2 2-ONO2-2-OOH-1-ethoxyl.tttpm 3.342e+41 0.71 0.71 1.001e+41 7.71 2-ONO2-2-OOH-1-ethoxyl.ttmtt 7.684e+41 1.36 1.36 7.708e+40 5.94 2-ONO2-2-OOH-1-ethoxyl.mtttm 2.632e+41 0.79 0.79 6.887e+40 5.31 2-ONO2-2-OOH-1-ethoxyl.ttttp 6.527e+41 1.51 1.51 5.140e+40 3.96 2-ONO2-2-OOH-1-ethoxyl.mpmtm 4.156e+41 1.36 1.36 4.191e+40 3.23 2-ONO2-2-OOH-1-ethoxyl.mtmtp 5.644e+41 1.65 1.65 3.473e+40 2.68 2-ONO2-2-OOH-1-ethoxyl.ptptp 6.376e+41 2.31 2.31 1.299e+40 1 2-ONO2-2-OOH-1-ethoxyl.tmmtt 3.656e+41 2.11 2.11 1.037e+40 0.799 2-ONO2-2-OOH-1-ethoxyl.pttpp 2.984e+41 2.04 2.04 9.492e+39 0.731 2-ONO2-2-OOH-1-ethoxyl.tpmtt 4.839e+41 2.35 2.35 9.209e+39 0.71 2-ONO2-2-OOH-1-ethoxyl.tmpmp 3.867e+41 2.50 2.50 5.676e+39 0.437 2-ONO2-2-OOH-1-ethoxyl.mmttm 3.444e+41 2.47 2.47 5.312e+39 0.409 2-ONO2-2-OOH-1-ethoxyl.tttmp 2.966e+41 2.50 2.50 4.388e+39 0.338 2-ONO2-2-OOH-1-ethoxyl.tptpm 5.368e+41 2.92 2.92 3.849e+39 0.297 2-ONO2-2-OOH-1-ethoxyl.pptpp 3.531e+41 2.80 2.80 3.106e+39 0.239 2-ONO2-2-OOH-1-ethoxyl.ptttm 2.383e+41 2.72 2.72 2.406e+39 0.185 2-ONO2-2-OOH-1-ethoxyl.ptttp 5.260e+41 3.51 3.51 1.413e+39 0.109 2-ONO2-2-OOH-1-ethoxyl.mpppp 3.727e+41 3.69 3.69 7.334e+38 0.0565 2-ONO2-2-OOH-1-ethoxyl.mmmpm 1.996e+41 3.35 3.35 6.919e+38 0.0533 2-ONO2-2-OOH-1-ethoxyl.ptmpm 3.851e+41 3.82 3.82 6.132e+38 0.0472 2-ONO2-2-OOH-1-ethoxyl.tttmm 6.628e+41 4.32 4.32 4.476e+38 0.0345 2-ONO2-2-OOH-1-ethoxyl.pttmp 6.843e+41 4.56 4.56 3.089e+38 0.0238 2-ONO2-2-OOH-1-ethoxyl.tmmpp 4.032e+41 4.46 4.46 2.154e+38 0.0166 2-ONO2-2-OOH-1-ethoxyl.tmmpt 3.523e+41 4.95 4.95 8.322e+37 0.00641 2-ONO2-2-OOH-1-ethoxyl.ppppt 4.554e+41 5.11 5.11 8.082e+37 0.00623 2-ONO2-2-OOH-1-ethoxyl.tmtpt 6.444e+41 5.37 5.37 7.485e+37 0.00577 2-ONO2-2-OOH-1-ethoxyl.pmtpp 1.282e+41 4.60 4.60 5.387e+37 0.00415 2-ONO2-2-OOH-1-ethoxyl.tmtpm 4.352e+41 5.62 5.62 3.313e+37 0.00255 2-ONO2-2-OOH-1-ethoxyl.tttpp 4.839e+41 5.78 5.78 2.772e+37 0.00214 2-ONO2-2-OOH-1-ethoxyl.mtmpp 4.515e+41 5.82 5.82 2.423e+37 0.00187 2-ONO2-2-OOH-1-ethoxyl.pmptm 3.238e+41 5.73 5.73 2.028e+37 0.00156 2-ONO2-2-OOH-1-ethoxyl.mmppp 3.961e+41 5.92 5.92 1.807e+37 0.00139 2-ONO2-2-OOH-1-ethoxyl.mmmmm 9.296e+41 6.83 6.83 9.137e+36 0.000704 2-ONO2-2-OOH-1-ethoxyl.mmtmt 1.239e+42 7.01 7.01 8.965e+36 0.000691 2-ONO2-2-OOH-1-ethoxyl.tmpmm 3.380e+41 6.54 6.54 5.445e+36 0.000419 2-ONO2-2-OOH-1-ethoxyl.pmppm 9.983e+40 5.95 5.95 4.358e+36 0.000336 2-ONO2-2-OOH-1-ethoxyl.tmpmt 3.923e+41 6.91 6.91 3.368e+36 0.000259 2-ONO2-2-OOH-1-ethoxyl.ttttm 2.237e+41 6.60 6.60 3.230e+36 0.000249 2-ONO2-2-OOH-1-ethoxyl.mmpmt 5.711e+41 7.48 7.48 1.872e+36 0.000144 2-ONO2-2-OOH-1-ethoxyl.pptmp 4.143e+41 7.37 7.37 1.638e+36 0.000126 2-ONO2-2-OOH-1-ethoxyl.tpmpp 4.671e+41 7.47 7.47 1.566e+36 0.000121 2-ONO2-2-OOH-1-ethoxyl.tptpp 4.628e+41 7.46 7.46 1.559e+36 0.00012 2-ONO2-2-OOH-1-ethoxyl.ptmmm 1.925e+41 7.17 7.17 1.065e+36 8.2e-05 2-ONO2-2-OOH-1-ethoxyl.pmpmp 1.352e+41 6.98 6.98 1.031e+36 7.95e-05 2-ONO2-2-OOH-1-ethoxyl.tpmmm 4.501e+41 7.71 7.71 9.944e+35 7.66e-05 2-ONO2-2-OOH-1-ethoxyl.mpmmm 7.337e+41 8.23 8.23 6.743e+35 5.2e-05 2-ONO2-2-OOH-1-ethoxyl.tmmtm 6.183e+41 8.46 8.46 3.877e+35 2.99e-05 2-ONO2-2-OOH-1-ethoxyl.mmptm 2.496e+41 9.09 9.09 5.369e+34 4.14e-06 2-ONO2-2-OOH-1-ethoxyl.tmttm 3.240e+41 9.37 9.37 4.319e+34 3.33e-06 2-ONO2-2-OOH-1-ethoxyl.pmtmm 3.748e+41 9.97 9.97 1.822e+34 1.4e-06 2-ONO2-2-OOH-1-ethoxyl.pmppp 1.760e+41 9.59 9.59 1.632e+34 1.26e-06 2-ONO2-2-OOH-1-ethoxyl.pmtpt 3.124e+41 10.16 10.16 1.098e+34 8.46e-07 2-ONO2-2-OOH-1-ethoxyl.pmmtm 2.181e+41 10.00 10.00 1.008e+34 7.77e-07 2-ONO2-2-OOH-1-ethoxyl.tmtpp 1.677e+41 9.98 9.98 8.055e+33 6.21e-07 2-ONO2-2-OOH-1-ethoxyl.tmppp 2.499e+41 10.63 10.63 4.023e+33 3.1e-07 2-ONO2-2-OOH-1-ethoxyl.ppmmt 9.260e+41 12.20 12.20 1.045e+33 8.05e-08 Total 1.298e+42 100 2-ONO2-2-OOH-1-ethoxyl.mmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40395778 Electronic state : 2-A Cartesian coordinates (Angs): C 0.933494 1.232712 0.451503 C 0.659215 0.036960 -0.455975 O 0.728622 2.427113 -0.166540 H 0.366115 1.190715 1.388147 H 1.990768 1.179411 0.757362 O 1.052031 -1.183026 0.135053 O -0.678192 -0.100145 -0.900114 H 1.190643 0.178132 -1.397902 N -1.668134 -0.279931 0.076995 O -1.317987 -0.365635 1.215973 O -2.754835 -0.334136 -0.392206 O 2.468117 -1.222798 0.021399 H 2.591121 -1.977756 -0.568269 Rotational constants (GHz): 2.2931700 1.2748200 0.9761800 Vibrational harmonic frequencies (cm-1): 51.7054 55.8675 72.2947 131.9842 223.9040 234.9452 258.9236 316.2091 416.7225 441.4094 531.6700 606.5478 671.3554 809.0701 817.8675 907.8352 965.1340 1051.5910 1094.5310 1131.2630 1171.1343 1203.8165 1318.9681 1361.3663 1374.9801 1406.8459 1427.6128 1430.8978 1785.6028 2983.5173 3041.6951 3111.7773 3817.6336 Zero-point correction (Hartree): 0.082530 2-ONO2-2-OOH-1-ethoxyl.mmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41012097 Electronic state : 2-A Cartesian coordinates (Angs): C -1.321885 0.904566 -0.472936 C -0.734527 0.163349 0.725380 O -1.168009 2.252344 -0.365818 H -0.865161 0.587799 -1.419622 H -2.384196 0.645769 -0.572159 O -1.071417 -1.174189 0.827833 O 0.690564 0.400126 0.887086 H -1.080279 0.632541 1.646066 N 1.544482 -0.061580 -0.084771 O 1.088662 -0.761219 -0.957528 O 2.666707 0.285340 0.065294 O -1.407293 -1.736105 -0.430834 H -0.536979 -1.972923 -0.783809 Rotational constants (GHz): 2.1236200 1.4907100 1.0970700 Vibrational harmonic frequencies (cm-1): 55.3506 83.0467 153.5925 185.6713 221.5957 241.8452 348.1057 364.1595 401.5962 477.0542 593.4541 622.0781 670.3418 805.7992 818.7352 896.1774 948.4397 978.7684 1102.6760 1110.3239 1163.4285 1205.9547 1314.4954 1370.0276 1379.0026 1408.6673 1435.9085 1444.8114 1761.1735 3013.5054 3036.0748 3125.8506 3764.4360 Zero-point correction (Hartree): 0.083158 2-ONO2-2-OOH-1-ethoxyl.mmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40312661 Electronic state : 2-A Cartesian coordinates (Angs): C 0.825887 1.329682 0.136495 C 0.694236 -0.013282 -0.606219 O -0.178955 2.207436 -0.117749 H 0.917055 1.166444 1.217299 H 1.766374 1.812903 -0.167878 O 1.287765 -1.077563 0.106248 O -0.619608 -0.408168 -0.913871 H 1.149050 0.046796 -1.596308 N -1.551211 -0.411081 0.137513 O -1.152199 -0.158438 1.234766 O -2.640815 -0.688005 -0.232928 O 2.679711 -0.771787 0.095186 H 2.898067 -0.874776 1.029425 Rotational constants (GHz): 2.5934200 1.2919500 1.0363700 Vibrational harmonic frequencies (cm-1): 50.8115 73.3601 89.6691 125.4085 218.1430 223.9964 287.1401 315.6380 428.7599 470.7861 525.9937 603.9404 663.1186 810.5618 842.5113 892.2166 927.7323 1055.0065 1102.2555 1121.0647 1176.0920 1203.0266 1331.4268 1368.5563 1383.6623 1410.9219 1420.3979 1441.0187 1791.1773 2990.4670 3033.2942 3102.5440 3835.5586 Zero-point correction (Hartree): 0.082735 2-ONO2-2-OOH-1-ethoxyl.mmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40589347 Electronic state : 2-A Cartesian coordinates (Angs): C 1.669439 -0.279490 -0.349113 C 0.796091 0.452790 0.670993 O 1.951434 -1.564728 -0.001154 H 1.261863 -0.229037 -1.362395 H 2.626853 0.263555 -0.392852 O 0.553744 1.774589 0.299457 O -0.415755 -0.187012 1.062905 H 1.324841 0.532834 1.620430 N -1.261923 -0.647781 0.034803 O -0.777225 -1.339184 -0.805077 O -2.395454 -0.322574 0.187446 O -0.185329 1.738778 -0.918735 H -1.024601 2.128358 -0.638819 Rotational constants (GHz): 2.1156500 1.6784700 1.1803000 Vibrational harmonic frequencies (cm-1): 39.4597 77.7541 115.3297 139.3545 202.2282 288.4523 308.3792 328.9615 444.4616 480.1750 574.1266 630.8397 709.3658 746.8640 861.5023 894.4519 926.5116 973.4262 1085.1658 1110.1248 1149.7073 1217.2033 1325.2602 1366.4271 1388.1239 1412.7491 1424.0222 1442.7630 1777.1911 2984.8167 3070.5052 3134.8706 3809.6080 Zero-point correction (Hartree): 0.083017 2-ONO2-2-OOH-1-ethoxyl.mmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40373488 Electronic state : 2-A Cartesian coordinates (Angs): C -1.777693 -0.324179 -0.512367 C -0.532180 -0.750690 0.281856 O -2.612751 0.310433 0.372988 H -1.467624 0.339658 -1.324502 H -2.210885 -1.248671 -0.906080 O 0.311536 -1.344342 -0.637585 O 0.133511 0.323580 0.960355 H -0.785427 -1.417330 1.104446 N 0.812026 1.162615 0.051540 O 0.150938 1.969023 -0.516213 O 1.989447 0.966734 -0.004013 O 1.355758 -1.986473 0.073932 H 2.011486 -1.274390 0.152722 Rotational constants (GHz): 2.1043500 1.6722100 1.0732900 Vibrational harmonic frequencies (cm-1): 50.1213 69.4309 132.8622 197.5716 212.8561 231.1820 310.3584 414.7556 426.0960 544.7790 597.7175 652.6444 666.8974 844.3709 898.4396 924.5628 1027.0898 1054.1634 1136.3691 1141.5369 1216.0498 1301.9723 1346.1653 1375.8271 1431.7447 1465.9758 1519.4435 1708.9607 1778.0620 3034.4512 3119.9805 3138.8017 3740.7342 Zero-point correction (Hartree): 0.085914 2-ONO2-2-OOH-1-ethoxyl.mmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40353591 Electronic state : 2-A Cartesian coordinates (Angs): C 0.925807 1.241787 0.467604 C 0.659133 0.051923 -0.449690 O 0.709565 2.442987 -0.134115 H 0.352861 1.188194 1.401103 H 1.982786 1.195121 0.774509 O 1.050110 -1.172028 0.127139 O -0.677800 -0.071497 -0.900848 H 1.195829 0.194022 -1.387969 N -1.658420 -0.290697 0.072957 O -2.748883 -0.338674 -0.387446 O -1.299211 -0.409680 1.207927 O 2.440085 -1.287334 -0.172217 H 2.776900 -1.614920 0.670649 Rotational constants (GHz): 2.2603900 1.2859800 0.9775700 Vibrational harmonic frequencies (cm-1): 44.4245 54.8221 75.0587 132.1673 189.1902 225.8539 241.7653 318.6763 410.9558 438.4828 526.7025 598.8323 671.0461 810.6282 816.9988 910.9638 964.9003 1054.9809 1093.8378 1126.2773 1162.3311 1201.9317 1320.6508 1366.6086 1375.5257 1415.6365 1426.1504 1435.1859 1782.8693 2984.0946 3036.5197 3119.1443 3834.8731 Zero-point correction (Hartree): 0.082397 2-ONO2-2-OOH-1-ethoxyl.mmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41143198 Electronic state : 2-A Cartesian coordinates (Angs): C 0.331061 1.745566 0.147506 C 0.797954 0.393940 -0.415934 O -0.867731 2.163583 -0.328592 H 0.247375 1.686849 1.242051 H 1.105887 2.498874 -0.046309 O 1.639513 -0.162070 0.530554 O -0.250720 -0.488109 -0.820907 H 1.325672 0.516571 -1.361096 N -1.272763 -0.734006 0.099443 O -2.149020 -1.388107 -0.359310 O -1.145200 -0.297724 1.206030 O 2.452848 -1.132865 -0.110335 H 2.018803 -1.958956 0.140303 Rotational constants (GHz): 2.1098800 1.5121000 1.0597700 Vibrational harmonic frequencies (cm-1): 50.9359 90.2353 104.5109 161.8132 202.8329 239.6990 286.0891 330.0569 432.9133 463.9814 603.3604 623.5391 676.0177 814.7458 835.3812 907.7320 932.8662 1025.9205 1093.9405 1127.8933 1139.0550 1220.9751 1337.0630 1373.6735 1387.6855 1395.7379 1420.6665 1442.7809 1778.7160 2994.8998 3025.6661 3126.9020 3810.8303 Zero-point correction (Hartree): 0.083060 2-ONO2-2-OOH-1-ethoxyl.mpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40209239 Electronic state : 2-A Cartesian coordinates (Angs): C 0.811643 1.089253 0.666649 C 0.565123 -0.196449 -0.130756 O 0.682212 2.233036 -0.057408 H 0.200977 1.104868 1.579072 H 1.862395 1.076147 1.000553 O 1.505336 -1.201665 0.173104 O -0.625200 -0.878530 0.273815 H 0.543951 0.016706 -1.200749 N -1.796388 -0.235979 -0.093969 O -1.686010 0.801918 -0.683296 O -2.772690 -0.821427 0.240050 O 2.745117 -0.708268 -0.307229 H 2.916682 -1.303218 -1.048740 Rotational constants (GHz): 2.6990100 1.1718000 0.8834700 Vibrational harmonic frequencies (cm-1): 44.5240 77.2730 78.7518 143.6432 179.5067 235.2822 299.5724 334.4204 392.2302 430.4653 540.6106 668.8682 760.6637 794.3598 819.2048 956.9253 1030.0605 1056.4913 1083.9466 1108.5502 1181.8315 1205.8788 1312.5620 1350.4614 1367.7850 1395.1881 1416.3025 1430.7182 1771.5978 2973.5244 3029.9677 3105.7952 3812.5174 Zero-point correction (Hartree): 0.082901 2-ONO2-2-OOH-1-ethoxyl.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41322892 Electronic state : 2-A Cartesian coordinates (Angs): C 1.157048 1.263172 0.473879 C 0.612619 -0.035995 -0.099078 O 2.252464 1.721394 -0.190431 H 0.381737 2.041216 0.405347 H 1.376094 1.143149 1.544176 O 1.481638 -1.036279 0.269457 O -0.647361 -0.376855 0.541374 H 0.471791 0.002601 -1.176555 N -1.774302 0.173199 -0.040331 O -1.604917 1.009140 -0.885371 O -2.789448 -0.257661 0.399869 O 1.174726 -2.192238 -0.493149 H 0.635685 -2.702429 0.126551 Rotational constants (GHz): 2.2388100 1.2321100 0.8842400 Vibrational harmonic frequencies (cm-1): 68.7063 74.6691 97.7111 135.1268 232.2944 258.6873 271.3497 320.2556 407.5556 453.0832 545.8537 662.9441 699.4943 777.8299 821.1819 961.6623 1005.8362 1020.2583 1063.1709 1104.2462 1161.9003 1259.8327 1323.2278 1358.2672 1376.6255 1412.4195 1421.9655 1433.3811 1763.0844 2991.3837 3027.9997 3152.3144 3805.9879 Zero-point correction (Hartree): 0.083085 2-ONO2-2-OOH-1-ethoxyl.mpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40971890 Electronic state : 2-A Cartesian coordinates (Angs): C -0.907292 1.137511 -0.540188 C -0.617000 0.039457 0.492556 O -0.685654 2.394967 -0.070464 H -0.373553 0.958800 -1.481612 H -1.978475 1.096814 -0.794480 O -1.681124 -0.801018 0.751602 O 0.440583 -0.853147 0.051666 H -0.347642 0.481394 1.450515 N 1.693549 -0.277824 0.003213 O 1.777437 0.870842 0.341238 O 2.541145 -1.019129 -0.375516 O -2.176632 -1.281848 -0.492034 H -1.735453 -2.139384 -0.563068 Rotational constants (GHz): 2.2858200 1.3441700 0.9368500 Vibrational harmonic frequencies (cm-1): 54.8330 80.0217 100.5216 141.7529 201.1037 284.7663 311.9138 378.8797 392.2901 443.3606 579.7039 693.1763 772.9560 803.0213 820.9879 960.8318 976.2455 1018.5507 1067.1099 1108.6184 1153.4479 1209.1713 1305.7282 1353.6709 1373.3332 1404.3829 1409.3437 1430.7341 1761.7702 2984.5822 3037.3531 3141.6353 3804.4046 Zero-point correction (Hartree): 0.083290 2-ONO2-2-OOH-1-ethoxyl.mpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41362589 Electronic state : 2-A Cartesian coordinates (Angs): C -2.062523 0.454885 -0.173501 C -0.753369 -0.246786 0.164491 O -2.090989 1.750601 0.239688 H -2.232141 0.432224 -1.260600 H -2.906164 -0.091323 0.269591 O -0.903592 -1.567696 -0.234000 O 0.261346 0.376951 -0.613569 H -0.500956 -0.169511 1.218749 N 1.502493 0.582039 0.015898 O 1.557425 0.476442 1.201460 O 2.351769 0.867786 -0.762729 O 0.242375 -2.278680 0.211807 H 0.670493 -2.497479 -0.626225 Rotational constants (GHz): 2.0304800 1.3997800 0.9726500 Vibrational harmonic frequencies (cm-1): 39.9043 62.4299 99.1031 153.6438 177.3793 245.2174 264.7653 350.1105 426.3584 473.4555 547.1440 631.7724 635.1755 773.5989 810.0977 922.4210 979.3520 1031.1574 1105.0859 1119.1240 1153.9486 1219.4258 1319.9254 1373.9052 1378.4037 1416.6251 1425.1801 1439.0215 1785.9294 2990.0697 3027.0664 3162.7247 3816.0233 Zero-point correction (Hartree): 0.082824 2-ONO2-2-OOH-1-ethoxyl.mtmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40986948 Electronic state : 2-A Cartesian coordinates (Angs): C 1.859472 -0.714567 -0.192565 C 0.608861 -0.051306 0.408365 O 1.707780 -2.065582 0.009706 H 1.935815 -0.450374 -1.248348 H 2.706412 -0.317452 0.376825 O 0.770460 1.301346 0.661270 O -0.426682 -0.278149 -0.541739 H 0.350529 -0.487440 1.369693 N -1.733064 -0.173450 -0.028107 O -1.854885 -0.050830 1.152582 O -2.556338 -0.231354 -0.879315 O 1.331488 1.919186 -0.488188 H 0.554107 2.307718 -0.910760 Rotational constants (GHz): 2.2474200 1.2562000 0.9808200 Vibrational harmonic frequencies (cm-1): 58.8923 72.1517 95.3563 156.7593 212.2803 229.0051 250.5702 320.5564 422.8389 488.9769 585.4642 731.2275 758.9325 819.0229 913.0851 961.6675 983.4577 1023.3444 1129.0338 1146.6630 1212.0187 1303.1673 1336.8105 1382.5633 1411.3320 1433.6924 1517.0574 1787.7044 2165.4791 3043.5326 3164.3666 3192.4721 3808.6879 Zero-point correction (Hartree): 0.086840 2-ONO2-2-OOH-1-ethoxyl.mtmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -583.64997486 E(CCSD/Aug-CC-pVTZ) (Hartree): -583.55744641 T1 diagnostic: 0.024744 E(MP2/Aug-CC-pVTZ) (Hartree): -583.53996359 E(MP3/Aug-CC-pVTZ) (Hartree): -583.53529553 E(PMP2/Aug-CC-pVTZ) (Hartree): -583.54873447 E(PMP3/Aug-CC-pVTZ) (Hartree): -583.54173737 E(PUHF/Aug-CC-pVTZ) (Hartree): -581.60230658 E(UHF/Aug-CC-pVTZ) (Hartree): -581.59229690 E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41533898 Electronic state : 2-A Cartesian coordinates (Angs): C 1.846080 -0.702921 -0.118548 C 0.596868 -0.022550 0.431621 O 1.801054 -2.058101 -0.011093 H 1.977842 -0.461091 -1.183178 H 2.734028 -0.299752 0.386470 O 0.749490 1.342456 0.642394 O -0.428135 -0.285418 -0.521099 H 0.322113 -0.425883 1.403287 N -1.740239 -0.196391 -0.028847 O -1.882054 -0.036418 1.145467 O -2.552651 -0.302091 -0.887145 O 1.307113 1.914938 -0.534862 H 0.531467 2.311356 -0.952395 Rotational constants (GHz): 2.2330700 1.2412400 0.9688300 Vibrational harmonic frequencies (cm-1): 59.0495 67.5073 105.7323 156.3920 207.2580 237.2451 253.1815 316.3621 437.8149 491.6999 574.8976 664.7063 737.9163 781.8333 821.8964 918.1341 965.0221 1004.3500 1089.8938 1106.6724 1146.7533 1215.7140 1317.5368 1357.5587 1373.6358 1403.8124 1411.2842 1439.7758 1785.4399 2996.9652 3031.5857 3155.7638 3812.7174 Zero-point correction (Hartree): 0.083030 2-ONO2-2-OOH-1-ethoxyl.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41239175 Electronic state : 2-A Cartesian coordinates (Angs): C 2.100477 -0.348139 -0.180596 C 0.743046 0.257860 0.154889 O 2.270677 -1.594032 0.337872 H 2.224728 -0.402245 -1.272408 H 2.904672 0.309664 0.176318 O 0.786561 1.573309 -0.299691 O -0.216705 -0.485488 -0.574089 H 0.517132 0.198400 1.217413 N -1.482596 -0.627825 0.024887 O -1.592236 -0.351007 1.180357 O -2.287194 -1.051215 -0.734692 O -0.468723 2.172367 -0.021164 H -0.268539 2.719161 0.749968 Rotational constants (GHz): 2.1194300 1.3709100 0.9728300 Vibrational harmonic frequencies (cm-1): 52.7153 77.8582 97.5436 142.5492 182.7279 229.1117 248.6813 344.0099 427.9883 477.1768 539.8757 612.2327 647.9408 768.0871 810.7740 920.0538 988.2825 1030.7098 1103.9765 1119.9913 1157.2897 1219.0643 1320.6185 1374.0766 1378.4644 1407.3134 1418.8901 1443.2302 1789.6979 2992.5313 3027.0955 3146.7228 3809.7554 Zero-point correction (Hartree): 0.082714 2-ONO2-2-OOH-1-ethoxyl.mtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41390891 Electronic state : 2-A Cartesian coordinates (Angs): C -2.048037 -0.474904 0.199686 C -0.704156 0.176022 -0.105016 O -2.303448 -1.593176 -0.530451 H -2.116086 -0.716132 1.270822 H -2.842097 0.262660 0.015360 O -0.589805 1.340454 0.646270 O 0.252023 -0.803377 0.326351 H -0.574374 0.388007 -1.163564 N 1.564535 -0.553576 -0.026062 O 2.314211 -1.406967 0.307730 O 1.798255 0.472823 -0.611501 O -0.181535 2.421425 -0.173621 H 0.776360 2.284334 -0.226423 Rotational constants (GHz): 2.0503700 1.4120500 0.9099400 Vibrational harmonic frequencies (cm-1): 71.5610 98.4420 106.1221 153.1034 212.4823 221.4120 348.8262 384.8031 411.6053 464.6661 499.9852 574.8321 678.3912 762.3996 822.6825 945.3652 980.0886 1034.4923 1083.6901 1105.7915 1151.8133 1220.7384 1317.8744 1349.9567 1369.9638 1416.0046 1426.0997 1451.2846 1770.6870 2991.6045 3022.2590 3150.2337 3774.3403 Zero-point correction (Hartree): 0.082865 2-ONO2-2-OOH-1-ethoxyl.pmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40219320 Electronic state : 2-A Cartesian coordinates (Angs): C -0.451173 1.879662 0.182016 C -0.828774 0.450802 0.608322 O 0.314259 1.808323 -0.951757 H -1.398341 2.391403 -0.023929 H 0.074490 2.338883 1.024305 O -1.496065 -0.128937 -0.445715 O 0.315523 -0.291389 1.059854 H -1.434217 0.475791 1.515187 N 1.248919 -0.638205 0.059650 O 0.858330 -1.412790 -0.765371 O 2.326089 -0.170158 0.209725 O -1.953594 -1.399927 -0.025490 H -1.221020 -1.962407 -0.325111 Rotational constants (GHz): 2.1278600 1.7409200 1.2034300 Vibrational harmonic frequencies (cm-1): 46.7150 84.7418 118.6674 172.1536 223.8424 265.5778 346.1999 354.6372 452.2371 526.9156 619.7573 672.1501 721.7939 837.8745 889.4980 908.9259 1004.1387 1043.0397 1104.2752 1125.1855 1205.1976 1311.4949 1358.3231 1373.7205 1425.0066 1454.5770 1494.2872 1717.6597 1833.7269 3025.1234 3095.2272 3114.4040 3744.8704 Zero-point correction (Hartree): 0.085823 2-ONO2-2-OOH-1-ethoxyl.pmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40537521 Electronic state : 2-A Cartesian coordinates (Angs): C -0.943810 0.994696 0.861404 C -0.496600 -0.473250 0.706582 O -1.324601 1.613647 -0.292915 H -1.859900 1.004512 1.473929 H -0.191397 1.563326 1.419023 O -0.926901 -1.061276 -0.491292 O 0.900078 -0.685195 0.766431 H -0.844390 -1.058365 1.560457 N 1.687001 0.021233 -0.162671 O 1.145739 0.848849 -0.830614 O 2.822393 -0.314920 -0.131938 O -2.340766 -0.977795 -0.484135 H -2.478394 -0.173268 -1.006918 Rotational constants (GHz): 3.0203900 1.2416200 1.0766400 Vibrational harmonic frequencies (cm-1): 63.4167 110.9888 120.4597 177.5707 231.3904 272.0706 336.9907 393.6162 446.4333 449.4518 634.5277 693.5471 762.7615 812.1737 829.0966 907.4185 978.6919 1061.6364 1082.0869 1123.2270 1192.7158 1229.0486 1328.0539 1378.5580 1389.1349 1396.4833 1432.6361 1437.0317 1790.3052 2977.8969 3054.8250 3093.2495 3766.4250 Zero-point correction (Hartree): 0.084187 2-ONO2-2-OOH-1-ethoxyl.pmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40715594 Electronic state : 2-A Cartesian coordinates (Angs): C 1.374648 -0.945949 0.655698 C 0.671341 0.395356 0.918664 O 1.682904 -1.206694 -0.649666 H 2.365008 -0.866975 1.135003 H 0.852961 -1.778529 1.136867 O 1.121582 1.414646 0.087116 O -0.749772 0.371825 1.001555 H 0.935498 0.733804 1.921104 N -1.475168 -0.266237 -0.018809 O -0.928030 -1.124869 -0.645385 O -2.592542 0.117633 -0.078290 O 0.563848 1.245550 -1.206891 H 1.112856 0.534185 -1.574990 Rotational constants (GHz): 2.5513400 1.4666800 1.2991500 Vibrational harmonic frequencies (cm-1): 52.9106 126.2626 145.9578 193.4090 247.5894 288.4059 331.5448 360.2825 473.5043 522.5368 609.5250 694.2522 804.8852 823.6727 864.3778 917.1646 953.4191 994.5247 1042.8453 1116.1409 1174.2401 1227.5185 1343.1019 1366.6504 1391.6185 1396.1067 1427.8643 1451.1042 1787.4049 2969.3188 3069.1707 3115.6410 3729.7297 Zero-point correction (Hartree): 0.084321 2-ONO2-2-OOH-1-ethoxyl.pmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40084193 Electronic state : 2-A Cartesian coordinates (Angs): C 1.505648 -0.920007 0.466697 C 0.752621 0.347993 0.891273 O 1.587952 -1.175825 -0.867190 H 2.553780 -0.748841 0.763211 H 1.147794 -1.779523 1.044022 O 1.051380 1.470874 0.121392 O -0.654332 0.239920 1.082861 H 1.090991 0.619835 1.892261 N -1.408754 -0.355576 0.047742 O -0.965197 -1.334393 -0.462984 O -2.448664 0.190137 -0.125767 O 0.397437 1.329915 -1.134537 H -0.229510 2.064622 -1.091710 Rotational constants (GHz): 2.4015900 1.5655300 1.3086800 Vibrational harmonic frequencies (cm-1): 50.6433 103.2321 138.2056 160.5996 211.3283 287.8255 310.5911 330.0309 380.0818 534.1591 594.0908 691.6053 794.9405 824.5106 863.0840 910.5559 949.8582 989.8188 1034.8822 1119.1072 1173.8875 1232.3064 1351.5628 1366.0875 1391.5190 1401.7468 1420.1438 1441.9135 1787.1069 2973.2288 3054.6873 3111.4899 3805.5566 Zero-point correction (Hartree): 0.083815 2-ONO2-2-OOH-1-ethoxyl.pmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40672767 Electronic state : 2-A Cartesian coordinates (Angs): C 1.066900 -1.340157 0.657337 C 0.758361 0.164134 0.637284 O 1.197544 -1.953152 -0.549903 H 2.057906 -1.456981 1.124109 H 0.351631 -1.848965 1.314402 O 1.276050 0.710820 -0.516367 O -0.626038 0.513234 0.828719 H 1.187721 0.646404 1.515738 N -1.548677 -0.033744 -0.064973 O -1.160284 -0.875512 -0.818489 O -2.635340 0.429881 0.060674 O 1.400295 2.111283 -0.307872 H 0.674099 2.459449 -0.841258 Rotational constants (GHz): 2.0866000 1.5416200 1.0671200 Vibrational harmonic frequencies (cm-1): 51.1962 92.2241 123.6071 165.1261 198.1287 218.8228 248.8836 342.4704 370.8984 521.2302 615.4508 668.8298 766.0119 817.8097 863.1327 916.1462 954.9385 1034.0961 1048.4861 1128.3558 1183.7042 1225.7111 1357.1276 1381.6279 1390.9864 1401.0844 1421.0930 1437.3232 1774.0238 2982.0872 3045.9851 3114.2334 3814.2632 Zero-point correction (Hartree): 0.083552 2-ONO2-2-OOH-1-ethoxyl.pmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.39980922 Electronic state : 2-A Cartesian coordinates (Angs): C -0.913308 1.089542 0.809582 C -0.547727 -0.399737 0.667666 O -1.102775 1.776673 -0.347202 H -1.896535 1.131283 1.304235 H -0.201562 1.577114 1.488020 O -1.015971 -0.974732 -0.524202 O 0.828068 -0.716480 0.747341 H -0.942401 -0.947292 1.526994 N 1.697978 -0.056768 -0.142438 O 2.804565 -0.476565 -0.072042 O 1.243028 0.811946 -0.818502 O -2.431798 -0.881950 -0.446761 H -2.680083 -1.813707 -0.494721 Rotational constants (GHz): 2.9070100 1.2426800 1.0474300 Vibrational harmonic frequencies (cm-1): 55.4914 93.8283 102.9910 126.5758 209.7188 223.2389 271.3096 319.1721 392.5588 442.9047 642.4999 675.6712 771.6593 811.1987 825.2014 906.1460 966.3768 1059.6946 1087.3810 1126.3456 1191.8838 1231.6800 1337.5528 1375.1890 1388.2292 1398.2512 1422.8200 1431.8612 1791.9575 2983.8926 3037.4840 3080.9304 3823.2736 Zero-point correction (Hartree): 0.083392 2-ONO2-2-OOH-1-ethoxyl.pmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40903770 Electronic state : 2-A Cartesian coordinates (Angs): C -1.116547 1.383343 -0.030253 C -0.741623 0.269191 0.943624 O -0.448100 1.322454 -1.216884 H -2.202763 1.421514 -0.154807 H -0.792875 2.335932 0.419454 O -1.384441 -0.929640 0.707863 O 0.695453 0.182968 1.078462 H -1.007804 0.537871 1.965769 N 1.461424 -0.250514 0.000469 O 2.535641 0.246914 -0.034571 O 1.011335 -1.109482 -0.706545 O -1.688004 -1.089756 -0.666354 H -0.852580 -1.444593 -1.009693 Rotational constants (GHz): 2.5567900 1.4606500 1.3235100 Vibrational harmonic frequencies (cm-1): 55.0188 95.3101 132.8054 199.1779 244.1260 267.6464 327.6865 392.9303 473.9859 499.4111 612.8970 695.9470 787.1671 825.4787 887.6327 927.8745 932.1769 979.5281 1038.3886 1098.1578 1156.2297 1226.0321 1332.2266 1363.2034 1382.0169 1395.1185 1435.0346 1447.7859 1772.0809 2979.4465 3074.5825 3124.4734 3738.9381 Zero-point correction (Hartree): 0.084066 2-ONO2-2-OOH-1-ethoxyl.pmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.39958412 Electronic state : 2-A Cartesian coordinates (Angs): C -1.003417 1.428049 0.027481 C -0.698721 0.248241 0.950799 O -0.326503 1.407224 -1.153869 H -2.085818 1.538998 -0.096442 H -0.631306 2.332585 0.535835 O -1.431338 -0.896971 0.671152 O 0.706932 0.058769 1.102836 H -0.975290 0.495418 1.976628 N 1.461875 -0.322837 -0.032640 O 2.545878 0.162528 -0.034022 O 0.967045 -1.105732 -0.774177 O -1.673851 -1.006663 -0.728018 H -2.633187 -1.118119 -0.728432 Rotational constants (GHz): 2.5474900 1.4535700 1.3187500 Vibrational harmonic frequencies (cm-1): 35.4449 90.4316 121.6269 178.4918 203.0682 258.6356 292.2847 323.8101 392.2676 493.6912 602.9381 684.1526 785.3154 822.2564 881.4627 915.3066 933.6803 976.8291 1070.4831 1095.9471 1152.5942 1225.8793 1321.9353 1358.9136 1388.6574 1400.3306 1434.9468 1437.4018 1794.0686 2975.0731 3059.1164 3111.7292 3821.6147 Zero-point correction (Hartree): 0.083473 2-ONO2-2-OOH-1-ethoxyl.ppmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.39799716 Electronic state : 2-A Cartesian coordinates (Angs): C -0.933703 1.246817 0.564897 C -0.521482 -0.191288 0.204589 O -1.073620 1.965645 -0.590113 H -1.875142 1.157597 1.117468 H -0.139210 1.645312 1.205684 O -1.460808 -0.845783 -0.604744 O 0.625629 -0.216299 -0.633989 H -0.347209 -0.749635 1.122793 N 1.845686 -0.216243 0.035648 O 1.822719 -0.145986 1.232028 O 2.769813 -0.280258 -0.701996 O -2.580131 -1.081171 0.237603 H -2.655944 -2.041912 0.177292 Rotational constants (GHz): 2.7766800 1.0698800 0.9425600 Vibrational harmonic frequencies (cm-1): 42.6977 69.1587 75.4020 138.8430 197.1471 213.6995 260.3168 311.8298 392.4488 437.9857 630.7613 682.3145 764.1419 810.4318 889.6421 941.7103 1020.0242 1063.8300 1087.5173 1167.3443 1219.3267 1298.6862 1343.3075 1382.2803 1412.1471 1428.3198 1523.2318 1713.3683 1779.6742 3023.9271 3096.4725 3126.1260 3824.2372 Zero-point correction (Hartree): 0.085131 2-ONO2-2-OOH-1-ethoxyl.ppppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40768945 Electronic state : 2-A Cartesian coordinates (Angs): C -0.894262 1.305685 0.315733 C -0.501797 -0.122607 0.701312 O -0.986516 1.528111 -1.021540 H -1.806472 1.574316 0.863807 H -0.094882 1.979513 0.661944 O -1.563630 -1.002349 0.684544 O 0.472644 -0.674170 -0.206617 H -0.116509 -0.167702 1.719070 N 1.750295 -0.190829 -0.046024 O 1.932871 0.613779 0.831797 O 2.531067 -0.650774 -0.811082 O -2.226196 -0.865298 -0.569965 H -3.139762 -0.743194 -0.282014 Rotational constants (GHz): 2.8623200 1.1721600 1.0483900 Vibrational harmonic frequencies (cm-1): 43.3535 84.3156 117.9110 133.4237 183.1186 243.1105 272.3441 314.3503 396.1006 508.7639 594.3055 749.4791 810.1650 823.9663 839.1181 961.0683 976.0449 993.5229 1066.8029 1100.1707 1174.4964 1224.8559 1319.1700 1356.3694 1370.5462 1405.3015 1420.7950 1441.3418 1759.3988 2983.4989 3037.5859 3134.5881 3826.5103 Zero-point correction (Hartree): 0.083531 2-ONO2-2-OOH-1-ethoxyl.pptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40384312 Electronic state : 2-A Cartesian coordinates (Angs): C -0.918134 1.208783 0.254797 C -0.414026 -0.233912 0.332799 O -1.702163 1.471482 -0.827850 H -1.546429 1.422671 1.134325 H -0.077969 1.910952 0.321837 O -1.309319 -1.157778 -0.226916 O 0.707929 -0.435566 -0.533033 H -0.148628 -0.509258 1.353298 N 1.929913 -0.079300 0.013678 O 2.847618 -0.347988 -0.686594 O 1.920233 0.457585 1.088127 O -2.552914 -0.944772 0.416346 H -3.034475 -0.462194 -0.271410 Rotational constants (GHz): 3.2802400 1.0077400 0.9126500 Vibrational harmonic frequencies (cm-1): 61.9810 76.0375 91.6584 109.6998 233.1010 271.7740 319.7358 380.7141 387.9554 427.5118 609.4474 734.4957 752.4609 778.8722 816.3697 907.3694 955.9713 1039.6834 1070.8368 1096.6631 1193.5178 1219.0445 1335.9630 1363.9266 1381.3105 1397.8280 1423.3807 1433.7793 1769.2007 2980.6927 3039.1085 3116.4343 3777.1797 Zero-point correction (Hartree): 0.083275 2-ONO2-2-OOH-1-ethoxyl.pptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41161693 Electronic state : 2-A Cartesian coordinates (Angs): C 0.832711 1.345801 -0.252695 C 0.584458 -0.081389 -0.761304 O 0.581057 1.524640 1.070193 H 1.851401 1.640391 -0.529950 H 0.143831 2.032839 -0.766977 O 1.709299 -0.879703 -0.685402 O -0.395516 -0.778101 0.040077 H 0.284329 -0.103820 -1.807995 N -1.668369 -0.253218 0.003976 O -2.415228 -0.766600 0.769058 O -1.876281 0.622096 -0.793388 O 2.283383 -0.722785 0.603709 H 1.802293 -1.379720 1.127108 Rotational constants (GHz): 2.8228800 1.2331400 1.0969600 Vibrational harmonic frequencies (cm-1): 37.3256 84.9993 111.3235 135.8178 261.4071 272.0287 316.7294 335.4036 408.8493 527.6537 591.1537 763.5979 778.7219 813.6966 838.1082 945.2180 976.3719 994.4691 1055.6715 1101.4228 1161.2977 1223.2846 1323.2779 1358.0032 1381.0126 1389.0228 1416.6290 1436.7520 1765.8204 2991.8220 3052.7234 3134.3482 3789.2021 Zero-point correction (Hartree): 0.083775 2-ONO2-2-OOH-1-ethoxyl.ptmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40625210 Electronic state : 2-A Cartesian coordinates (Angs): C 1.935497 -0.734902 0.600771 C 0.651810 0.086571 0.414135 O 2.247682 -1.329736 -0.594017 H 2.699109 -0.018441 0.920244 H 1.735569 -1.477753 1.380439 O 0.818521 1.034858 -0.585683 O -0.339298 -0.879912 0.039463 H 0.377477 0.572950 1.347547 N -1.639570 -0.405448 0.019380 O -1.816444 0.747693 0.317489 O -2.433652 -1.225128 -0.293322 O 0.476225 2.316950 -0.090209 H -0.483275 2.333579 -0.223084 Rotational constants (GHz): 2.3123900 1.3728800 0.9421300 Vibrational harmonic frequencies (cm-1): 78.7543 110.5809 115.1710 132.0543 191.4544 273.0249 325.3728 378.3419 418.9186 460.1262 584.5727 704.4586 769.4408 821.2953 932.4464 951.7542 987.0890 1045.3775 1113.7635 1136.1476 1202.6635 1311.5164 1343.7426 1373.9149 1413.2547 1446.1212 1510.9705 1533.5197 1774.3205 3021.8050 3086.5713 3145.9777 3777.1535 Zero-point correction (Hartree): 0.085367 2-ONO2-2-OOH-1-ethoxyl.ptmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40967616 Electronic state : 2-A Cartesian coordinates (Angs): C 1.689384 -0.835241 0.717102 C 0.443054 0.046726 0.674423 O 2.142542 -1.263047 -0.493973 H 2.456971 -0.313827 1.302549 H 1.428301 -1.755752 1.262808 O 0.698535 1.347922 0.263033 O -0.478418 -0.603402 -0.185196 H 0.017612 0.167772 1.669246 N -1.802297 -0.158569 -0.059924 O -2.057355 0.575649 0.848429 O -2.512158 -0.607047 -0.896475 O 1.425890 1.283885 -0.960895 H 2.166271 1.871210 -0.763674 Rotational constants (GHz): 2.8644000 1.1395700 1.0219200 Vibrational harmonic frequencies (cm-1): 66.1773 80.7682 113.6298 142.8578 171.7435 201.7774 278.1701 290.2900 404.7526 519.9625 601.7054 715.7076 813.3245 832.5312 860.5672 927.8511 957.0401 1003.2022 1075.5078 1089.6908 1157.4439 1222.6802 1319.6462 1358.4546 1381.2551 1405.2464 1419.2313 1443.2658 1784.1841 2983.5679 3040.2549 3139.0257 3827.5538 Zero-point correction (Hartree): 0.083447 2-ONO2-2-OOH-1-ethoxyl.ptptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41150242 Electronic state : 2-A Cartesian coordinates (Angs): C 1.958279 -0.688671 0.544231 C 0.670065 0.116317 0.460226 O 2.505143 -1.017379 -0.659633 H 2.699070 -0.128028 1.130974 H 1.770266 -1.617118 1.101794 O 0.990785 1.319194 -0.155534 O -0.242510 -0.611409 -0.354857 H 0.225256 0.281854 1.439699 N -1.596598 -0.512875 0.010544 O -2.324526 -0.762112 -0.892921 O -1.852405 -0.245419 1.144688 O -0.190586 2.108125 -0.164435 H -0.375684 2.159552 -1.111480 Rotational constants (GHz): 2.4786200 1.2270000 0.9997000 Vibrational harmonic frequencies (cm-1): 45.5242 65.9921 96.5926 137.1645 183.0234 280.0289 286.9462 320.8558 369.4073 529.9788 588.2160 612.1388 667.4373 800.5308 810.4862 928.3638 972.5639 987.9457 1057.2696 1108.7766 1144.7861 1228.5154 1363.0937 1374.2881 1380.4179 1400.7708 1425.2088 1438.7941 1783.3172 2997.0879 3031.8956 3143.2515 3814.2331 Zero-point correction (Hartree): 0.082868 2-ONO2-2-OOH-1-ethoxyl.pttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40800842 Electronic state : 2-A Cartesian coordinates (Angs): C 1.596653 -0.970124 0.659798 C 0.470867 0.024775 0.405239 O 2.045681 -1.611472 -0.452769 H 2.457518 -0.406030 1.054215 H 1.311160 -1.679265 1.447187 O 0.760215 0.920224 -0.641847 O -0.625036 -0.726422 -0.049807 H 0.223250 0.582307 1.309224 N -1.867328 -0.053032 0.013536 O -2.729019 -0.658335 -0.528254 O -1.899625 0.985112 0.597076 O 1.728285 1.817563 -0.114824 H 2.430237 1.732954 -0.772191 Rotational constants (GHz): 2.6672300 1.1603500 0.9035900 Vibrational harmonic frequencies (cm-1): 48.1958 70.1634 92.5028 113.3827 219.4287 255.7909 285.8800 296.2990 385.3661 456.8580 624.0242 678.1377 734.1266 797.7655 815.3112 909.7471 937.7669 1048.9090 1069.4161 1101.7541 1181.4937 1215.3456 1343.7982 1362.1511 1374.6912 1398.2283 1416.4458 1436.4482 1798.4440 2978.4359 3035.6817 3112.2339 3824.8659 Zero-point correction (Hartree): 0.082969 2-ONO2-2-OOH-1-ethoxyl.pttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41269493 Electronic state : 2-A Cartesian coordinates (Angs): C 1.692022 -0.808111 0.729877 C 0.449045 0.076539 0.680797 O 2.121492 -1.268603 -0.479292 H 2.477816 -0.274098 1.276194 H 1.446475 -1.712268 1.308694 O 0.704443 1.369563 0.241362 O -0.468357 -0.578913 -0.191639 H 0.008020 0.204556 1.666933 N -1.803851 -0.163446 -0.054731 O -2.498993 -0.588787 -0.916406 O -2.077863 0.525944 0.880829 O 1.577508 1.316239 -0.875090 H 0.982411 1.111830 -1.610865 Rotational constants (GHz): 2.8822700 1.1298200 1.0201800 Vibrational harmonic frequencies (cm-1): 58.6324 81.2062 126.3105 152.1594 179.1826 271.8664 286.7433 302.4992 415.1203 529.1627 604.4226 707.5643 813.6513 826.0283 854.2238 923.1026 949.4078 1002.6809 1053.4889 1098.3700 1153.5313 1223.8121 1338.3488 1364.3271 1385.5127 1393.8466 1419.1874 1437.4196 1785.3234 2986.7957 3055.7106 3149.4415 3784.7499 Zero-point correction (Hartree): 0.083640 2-ONO2-2-OOH-1-ethoxyl.ptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41110218 Electronic state : 2-A Cartesian coordinates (Angs): C 1.931826 -0.701982 0.570713 C 0.644986 0.101921 0.432546 O 2.361159 -1.275718 -0.587949 H 2.722129 -0.027349 0.929949 H 1.819909 -1.481019 1.337264 O 0.788962 1.054112 -0.571220 O -0.333204 -0.883452 0.063175 H 0.357950 0.586230 1.364042 N -1.640231 -0.438328 0.014109 O -2.412294 -1.277661 -0.305170 O -1.849134 0.712716 0.299300 O 0.403976 2.329667 -0.088790 H -0.554963 2.313482 -0.224334 Rotational constants (GHz): 2.3145700 1.3496600 0.9290800 Vibrational harmonic frequencies (cm-1): 78.3050 96.5561 110.1798 135.9981 188.7971 272.7013 317.2397 372.6330 418.4955 460.1145 578.7954 620.3769 717.6049 792.6253 822.7220 942.5220 956.7800 992.4164 1066.4938 1105.8867 1153.3383 1209.3537 1346.2688 1367.6627 1377.8776 1405.2815 1423.2808 1446.2308 1770.5361 2996.4181 3033.0536 3137.6191 3775.7003 Zero-point correction (Hartree): 0.083130 2-ONO2-2-OOH-1-ethoxyl.ptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40938576 Electronic state : 2-A Cartesian coordinates (Angs): C 1.972237 -0.628268 0.589823 C 0.668442 0.145220 0.446822 O 2.515336 -1.059785 -0.581972 H 2.706718 -0.010135 1.124035 H 1.798380 -1.508881 1.224953 O 0.966933 1.293268 -0.280959 O -0.232374 -0.676658 -0.277571 H 0.234142 0.389216 1.415397 N -1.594513 -0.516127 0.033535 O -2.299860 -0.978801 -0.797586 O -1.876430 0.003668 1.071841 O -0.238970 2.026854 -0.431857 H -0.098806 2.772605 0.165837 Rotational constants (GHz): 2.4947000 1.2391800 0.9926400 Vibrational harmonic frequencies (cm-1): 58.9408 80.1611 96.7185 135.7708 169.7281 219.0709 284.9500 312.2590 370.1449 525.5021 578.7617 616.1936 663.5473 800.4022 810.1847 927.6347 974.8077 990.4581 1063.6536 1110.2711 1140.3391 1233.0825 1365.0366 1373.8453 1380.8107 1395.1876 1410.2192 1441.2253 1786.8433 2996.1096 3031.1541 3128.2104 3813.6497 Zero-point correction (Hartree): 0.082663 2-ONO2-2-OOH-1-ethoxyl.tmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40824442 Electronic state : 2-A Cartesian coordinates (Angs): C 1.203956 -0.966757 -0.525379 C 0.572063 -0.337062 0.713396 O 2.555305 -1.072584 -0.407617 H 0.777540 -1.970343 -0.670057 H 0.978161 -0.406494 -1.438341 O 0.865116 0.993967 0.945959 O -0.854616 -0.620444 0.811386 H 0.913000 -0.866929 1.602441 N -1.688372 -0.088197 -0.143491 O -1.205366 0.642548 -0.973014 O -2.819006 -0.421813 -0.024391 O 1.224940 1.693528 -0.232000 H 0.362797 1.962438 -0.580290 Rotational constants (GHz): 2.8757300 1.1895500 1.0458000 Vibrational harmonic frequencies (cm-1): 39.3232 61.8890 121.6973 182.4889 213.7498 266.6394 362.5438 381.7977 412.5592 436.0996 477.0869 663.0208 692.4163 809.3979 821.0794 912.7024 951.0576 968.5753 1039.1696 1104.4857 1182.8585 1221.7257 1334.6965 1376.9557 1388.2918 1411.9846 1424.8091 1447.6264 1761.4577 2998.5798 3057.3541 3127.5331 3801.1673 Zero-point correction (Hartree): 0.083046 2-ONO2-2-OOH-1-ethoxyl.tmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40744432 Electronic state : 2-A Cartesian coordinates (Angs): C 1.427884 -0.856122 -0.229869 C 0.706961 0.110784 0.715922 O 2.777383 -0.750032 -0.064941 H 1.114080 -1.893501 -0.063910 H 1.198725 -0.641909 -1.280964 O 0.829722 1.438968 0.326655 O -0.650042 -0.184138 1.059076 H 1.205774 0.078882 1.684127 N -1.540547 -0.442907 0.004785 O -2.616843 0.024103 0.186352 O -1.150955 -1.127073 -0.892217 O 0.175531 1.568510 -0.934071 H -0.462192 2.266190 -0.735910 Rotational constants (GHz): 2.7772000 1.2658500 1.0900700 Vibrational harmonic frequencies (cm-1): 35.6301 107.3897 112.7910 169.2629 220.8362 238.5275 280.5852 322.8211 391.9079 481.5741 577.0430 690.4034 708.1625 770.9868 850.2407 914.4175 936.4094 1004.4719 1036.7799 1097.1792 1169.3295 1210.6374 1315.6193 1361.3030 1374.3845 1397.5690 1415.5969 1436.3971 1778.5998 3022.0316 3050.3822 3136.2320 3824.0918 Zero-point correction (Hartree): 0.083016 2-ONO2-2-OOH-1-ethoxyl.tmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40440566 Electronic state : 2-A Cartesian coordinates (Angs): C 1.548370 -0.955006 -0.090593 C 0.710568 0.221505 0.444232 O 2.849108 -0.507293 -0.080761 H 1.395388 -1.793150 0.595163 H 1.208880 -1.203551 -1.098966 O 0.491354 1.079346 -0.616489 O -0.540420 -0.173103 1.024176 H 1.205906 0.717936 1.277082 N -1.441583 -0.627486 0.037879 O -2.382073 0.085952 -0.118052 O -1.172496 -1.660514 -0.488079 O -0.031142 2.292798 -0.099723 H -0.987360 2.134688 -0.128831 Rotational constants (GHz): 2.3943300 1.4278500 1.0121900 Vibrational harmonic frequencies (cm-1): 21.9163 80.5241 117.0846 163.7486 218.0776 272.3606 288.6465 366.6378 376.8773 537.5687 607.4399 655.5588 687.9030 877.6160 915.1479 940.9797 983.3121 1039.2204 1082.3660 1144.6284 1243.3922 1314.3989 1351.7686 1372.4799 1432.2964 1452.7457 1518.2933 1646.4910 1780.2348 3040.6108 3131.5514 3138.7382 3762.6714 Zero-point correction (Hartree): 0.085575 2-ONO2-2-OOH-1-ethoxyl.tmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41197843 Electronic state : 2-A Cartesian coordinates (Angs): C -1.270524 -1.200631 0.061417 C -0.689761 0.137399 -0.402734 O -2.597099 -1.298018 -0.228945 H -0.722650 -2.041544 -0.383529 H -1.163551 -1.317326 1.148153 O -0.851570 1.051347 0.619879 O 0.671167 0.102549 -0.874133 H -1.209406 0.469540 -1.300696 N 1.627634 -0.363809 0.024336 O 1.239308 -0.879860 1.032786 O 2.739347 -0.185448 -0.351736 O -0.781111 2.355993 0.063259 H 0.103545 2.642880 0.324744 Rotational constants (GHz): 2.2697900 1.2952800 0.9614700 Vibrational harmonic frequencies (cm-1): 53.8212 92.9144 112.1501 165.8060 201.0918 212.8921 289.8124 305.6151 399.7660 485.0221 559.1851 669.7915 691.4820 803.0245 839.3791 922.5093 980.1575 1012.1848 1069.5513 1102.7997 1152.3414 1234.1922 1326.8038 1367.4249 1380.4917 1398.4471 1420.2713 1433.5236 1772.7052 3006.2850 3038.7204 3130.5620 3815.8805 Zero-point correction (Hartree): 0.083031 2-ONO2-2-OOH-1-ethoxyl.tmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40481809 Electronic state : 2-A Cartesian coordinates (Angs): C -1.033224 -1.113527 0.238275 C -0.492579 0.056665 -0.594205 O -2.252616 -1.534741 -0.205168 H -0.356554 -1.977936 0.151240 H -1.072584 -0.865903 1.303109 O -0.674282 1.313189 0.024579 O 0.874778 0.021558 -0.950927 H -0.990400 0.033242 -1.566961 N 1.793086 -0.068124 0.109974 O 1.359764 -0.310841 1.195820 O 2.909917 0.097585 -0.247723 O -2.039057 1.370339 0.400795 H -2.405284 1.971939 -0.260638 Rotational constants (GHz): 2.9469300 1.1186200 0.9690400 Vibrational harmonic frequencies (cm-1): 56.5185 88.7752 104.4902 151.5587 212.8597 236.8213 287.1731 381.2621 398.5735 451.6801 498.3230 650.9135 686.7959 789.5941 821.7604 910.0777 1021.0129 1049.5929 1071.3196 1096.3319 1181.0383 1202.0471 1320.1798 1364.8058 1366.8681 1399.9615 1424.4943 1430.7478 1790.8471 2986.1022 3066.7195 3088.8808 3811.1778 Zero-point correction (Hartree): 0.082924 2-ONO2-2-OOH-1-ethoxyl.tmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41136020 Electronic state : 2-A Cartesian coordinates (Angs): C 1.234846 1.235945 0.039374 C 0.673463 -0.111338 -0.420575 O 2.570565 1.329424 -0.207120 H 0.694351 2.067533 -0.431061 H 1.097649 1.365935 1.121833 O 0.859298 -1.012913 0.608205 O -0.684430 -0.097256 -0.883770 H 1.193291 -0.435078 -1.322092 N -1.647433 0.318575 0.033273 O -1.265285 0.844673 1.039259 O -2.754766 0.102044 -0.331213 O 0.715830 -2.323996 0.071473 H 1.567186 -2.711871 0.310954 Rotational constants (GHz): 2.2956400 1.2922500 0.9646900 Vibrational harmonic frequencies (cm-1): 59.1386 86.8965 115.8810 162.1727 174.1246 211.5274 286.6441 300.8408 400.6335 486.1367 555.9364 670.3574 715.8502 800.0511 841.6525 922.1791 994.2540 1013.4019 1072.2854 1101.1935 1148.5445 1232.0471 1329.1411 1368.4304 1383.4438 1393.1292 1414.4679 1442.0438 1776.7268 3002.9846 3037.2706 3123.6373 3824.9168 Zero-point correction (Hartree): 0.083035 2-ONO2-2-OOH-1-ethoxyl.tmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40431414 Electronic state : 2-A Cartesian coordinates (Angs): C -1.015817 -1.123694 0.253660 C -0.493363 0.052908 -0.582787 O -2.231460 -1.563836 -0.180355 H -0.333867 -1.982874 0.144322 H -1.031215 -0.886883 1.321882 O -0.689401 1.305304 0.034691 O 0.873218 0.022899 -0.945807 H -1.000129 0.032748 -1.549413 N 1.794659 -0.055724 0.108469 O 1.363198 -0.254432 1.205953 O 2.913063 0.074146 -0.257986 O -2.097051 1.431581 0.165654 H -2.194849 1.526500 1.121495 Rotational constants (GHz): 2.9269500 1.1165200 0.9623300 Vibrational harmonic frequencies (cm-1): 59.3096 86.5887 96.8248 134.3135 203.0008 240.0872 281.0042 384.8899 397.0681 448.5296 494.9108 668.0561 731.9539 805.6022 824.2728 915.1718 1018.2497 1056.7373 1074.8456 1097.2852 1170.7250 1197.1634 1313.2484 1362.2867 1369.4396 1403.3768 1413.0569 1434.0052 1787.9837 2975.7504 3061.9111 3107.2301 3824.1716 Zero-point correction (Hartree): 0.083014 2-ONO2-2-OOH-1-ethoxyl.tmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40172554 Electronic state : 2-A Cartesian coordinates (Angs): C 1.413041 -0.877970 -0.288827 C 0.732896 0.101563 0.693817 O 2.759277 -0.700601 -0.058659 H 1.090799 -1.888165 -0.022910 H 1.133694 -0.629025 -1.312324 O 0.838275 1.428684 0.303235 O -0.605295 -0.212071 1.060971 H 1.257075 0.064040 1.648059 N -1.527232 -0.445998 0.016703 O -1.183419 -1.170029 -0.863972 O -2.573849 0.080507 0.204978 O 0.121285 1.570888 -0.919464 H -0.516755 2.254563 -0.676404 Rotational constants (GHz): 2.7879300 1.2883100 1.1015000 Vibrational harmonic frequencies (cm-1): 41.9151 105.8110 115.0035 179.5141 225.9975 271.6547 296.0196 317.0412 391.3653 485.5800 602.1500 689.7832 754.0091 846.1918 898.9173 915.7939 986.6456 1028.3943 1075.3104 1161.9111 1214.7712 1308.8416 1354.0168 1373.7207 1411.8126 1436.6650 1516.7271 1785.6159 1905.0700 3055.4550 3137.3205 3197.9533 3816.6132 Zero-point correction (Hartree): 0.086351 2-ONO2-2-OOH-1-ethoxyl.tmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40643859 Electronic state : 2-A Cartesian coordinates (Angs): C 1.177501 -1.034282 -0.442330 C 0.519689 -0.335481 0.746241 O 2.533417 -0.987260 -0.364194 H 0.808958 -2.065251 -0.520198 H 0.911649 -0.537728 -1.385335 O 0.863207 0.997568 0.917528 O -0.899575 -0.556768 0.841170 H 0.836527 -0.822164 1.669438 N -1.708420 -0.065185 -0.181581 O -2.864948 -0.185285 0.054482 O -1.170132 0.396539 -1.144564 O 1.173725 1.632520 -0.314862 H 2.133111 1.721504 -0.232784 Rotational constants (GHz): 2.9958900 1.1640000 1.0644800 Vibrational harmonic frequencies (cm-1): 49.5036 65.8796 106.6937 141.5471 197.9141 264.2028 307.7315 361.0246 405.9906 434.8166 581.1690 666.8751 767.6459 811.4278 829.8734 910.8139 931.8665 995.4643 1060.8529 1102.8492 1170.2694 1206.5230 1343.1127 1370.0591 1384.9431 1389.7215 1428.3449 1440.7255 1777.8431 3003.8486 3039.9701 3115.4144 3802.4312 Zero-point correction (Hartree): 0.083079 2-ONO2-2-OOH-1-ethoxyl.tmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40233620 Electronic state : 2-A Cartesian coordinates (Angs): C 1.183487 -0.971327 -0.617105 C 0.582184 -0.388300 0.673581 O 2.539947 -1.014099 -0.401092 H 0.756794 -1.974941 -0.715663 H 0.927676 -0.337813 -1.465855 O 0.897939 0.925058 0.959035 O -0.838516 -0.666574 0.767985 H 0.929857 -0.965146 1.529461 N -1.694566 -0.064686 -0.131630 O -2.816373 -0.428157 -0.023070 O -1.236372 0.743370 -0.897892 O 1.238776 1.681103 -0.186928 H 0.370411 1.962852 -0.509690 Rotational constants (GHz): 2.9386800 1.1964100 1.0464600 Vibrational harmonic frequencies (cm-1): 60.4687 87.8253 129.8079 189.4200 215.9381 267.4900 360.7661 394.8524 414.6660 440.5941 626.9870 668.4758 808.7510 818.8406 876.1337 943.3338 973.3711 1021.0368 1095.9409 1169.9942 1227.0348 1317.4528 1361.5421 1384.1963 1426.5960 1455.7213 1520.6680 1583.2985 1768.7220 3036.4031 3132.8255 3147.2249 3792.6194 Zero-point correction (Hartree): 0.085930 2-ONO2-2-OOH-1-ethoxyl.tmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40671441 Electronic state : 2-A Cartesian coordinates (Angs): C -1.302625 -0.955704 0.305155 C -0.647727 -0.044950 -0.737906 O -2.639372 -1.062396 0.070600 H -0.826047 -1.942824 0.332757 H -1.189988 -0.543506 1.316294 O -0.941592 1.299469 -0.590725 O 0.750233 -0.249462 -0.991295 H -1.072871 -0.282661 -1.712971 N 1.636160 -0.289493 0.089859 O 2.761936 -0.123923 -0.243034 O 1.188901 -0.516271 1.175112 O -0.541744 1.717642 0.713945 H -1.289009 2.278905 0.954590 Rotational constants (GHz): 2.7261900 1.2100600 1.0730200 Vibrational harmonic frequencies (cm-1): 38.8986 78.2820 96.8868 143.0982 170.0391 220.2943 298.7339 331.3135 391.8763 468.8483 581.8590 690.2741 753.7829 801.8074 833.4110 914.9263 934.8027 997.3907 1053.4488 1100.8403 1170.2388 1213.1774 1324.8803 1373.3691 1379.9647 1381.6862 1421.5524 1439.8816 1780.5602 3014.1148 3048.3328 3129.9409 3834.9068 Zero-point correction (Hartree): 0.082956 2-ONO2-2-OOH-1-ethoxyl.tmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40586524 Electronic state : 2-A Cartesian coordinates (Angs): C -1.223776 -1.250330 0.136902 C -0.703388 0.106744 -0.376431 O -2.532652 -1.315257 -0.294413 H -0.622726 -2.036700 -0.329919 H -1.140564 -1.283586 1.222744 O -0.880956 1.030530 0.636388 O 0.643722 0.105912 -0.867304 H -1.246555 0.406445 -1.271694 N 1.634601 -0.328055 0.017983 O 2.730368 -0.123770 -0.388767 O 1.280977 -0.842422 1.037678 O -0.853512 2.323994 0.051113 H 0.027037 2.639846 0.292600 Rotational constants (GHz): 2.2861400 1.3019400 0.9727000 Vibrational harmonic frequencies (cm-1): 52.3712 94.3962 118.1182 163.8563 202.5938 218.2334 299.7420 313.3543 400.8182 494.0621 567.8296 664.7231 800.1601 834.7418 913.2020 959.0100 989.5153 1048.6027 1084.5454 1153.9751 1228.5738 1313.9078 1364.8155 1383.9371 1422.1432 1432.4289 1507.1880 1779.0925 2636.4713 3055.1079 3133.0781 3399.0841 3815.4061 Zero-point correction (Hartree): 0.088496 2-ONO2-2-OOH-1-ethoxyl.tpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40335224 Electronic state : 2-A Cartesian coordinates (Angs): C 0.955077 0.998850 0.654612 C 0.419756 -0.177384 -0.153509 O 1.905828 1.712534 -0.012572 H 0.124907 1.707052 0.811892 H 1.291572 0.660169 1.641767 O 1.210856 -1.335967 -0.003986 O -0.811115 -0.659926 0.384547 H 0.305705 0.094563 -1.203796 N -1.946544 -0.009384 -0.080997 O -1.785360 0.945445 -0.788297 O -2.951448 -0.498010 0.314678 O 2.550474 -0.932919 -0.213376 H 2.700746 -1.174154 -1.137456 Rotational constants (GHz): 3.1988400 1.0362100 0.8516600 Vibrational harmonic frequencies (cm-1): 70.1838 76.2524 77.3129 139.0692 196.0356 274.1429 290.5833 362.9111 385.9668 415.9316 510.5978 707.0700 758.6296 815.3350 835.6914 955.9043 1033.7504 1063.7539 1083.1883 1112.6356 1183.3835 1220.4209 1312.9704 1353.1183 1378.6244 1399.2766 1423.0447 1432.2400 1773.3388 2976.0720 3049.9122 3109.7362 3801.6848 Zero-point correction (Hartree): 0.083333 2-ONO2-2-OOH-1-ethoxyl.tpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40618157 Electronic state : 2-A Cartesian coordinates (Angs): C -1.085218 1.039317 -0.668809 C -0.492880 0.087645 0.384527 O -2.134778 1.684193 -0.069462 H -0.278898 1.727486 -0.944744 H -1.404633 0.432345 -1.519607 O -1.346384 -0.895401 0.830886 O 0.638870 -0.575315 -0.213374 H -0.186644 0.624501 1.278444 N 1.875349 0.025438 0.000519 O 1.886904 1.078645 0.570143 O 2.775685 -0.609162 -0.439146 O -1.878777 -1.599835 -0.280987 H -1.320836 -2.389164 -0.296516 Rotational constants (GHz): 2.7343300 1.1264900 0.8920500 Vibrational harmonic frequencies (cm-1): 51.3132 72.5673 87.6767 133.4602 255.3951 267.6278 311.0430 331.2224 393.7690 460.0359 632.1334 661.8874 786.1087 813.5832 899.0592 953.1788 995.9793 1032.3750 1096.0819 1171.3170 1233.8385 1306.1215 1340.5000 1379.0049 1410.4415 1435.9653 1517.4448 1721.9401 1774.5253 3029.0729 3120.8077 3166.0092 3806.6664 Zero-point correction (Hartree): 0.085769 2-ONO2-2-OOH-1-ethoxyl.tpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41153229 Electronic state : 2-A Cartesian coordinates (Angs): C 1.059118 -1.321807 -0.455144 C 0.587533 0.023646 0.075228 O 2.158629 -1.793575 0.193897 H 0.255086 -2.063824 -0.340447 H 1.257273 -1.252986 -1.534416 O 1.506990 0.958005 -0.338033 O -0.660882 0.396616 -0.561230 H 0.458368 0.027634 1.154760 N -1.797620 -0.088562 0.052309 O -1.649368 -0.870893 0.953789 O -2.803348 0.332766 -0.416170 O 1.274615 2.156893 0.390955 H 2.119626 2.259588 0.847779 Rotational constants (GHz): 2.2621500 1.2135100 0.8845100 Vibrational harmonic frequencies (cm-1): 70.1829 71.1113 99.7579 126.5295 228.7419 232.7943 267.1881 303.4121 412.3473 448.9911 545.5322 664.0657 696.0617 775.0699 820.0756 967.7357 1002.2723 1029.7081 1064.7836 1101.3259 1160.6777 1255.8136 1324.3516 1359.1031 1377.0377 1411.0488 1418.0886 1436.4178 1760.0172 2991.5935 3026.0001 3150.5677 3817.7846 Zero-point correction (Hartree): 0.082962 2-ONO2-2-OOH-1-ethoxyl.tptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41048997 Electronic state : 2-A Cartesian coordinates (Angs): C -0.961331 1.088727 -0.464464 C -0.421436 0.010419 0.473239 O -2.219783 1.498172 -0.152699 H -0.285602 1.955329 -0.469047 H -0.965485 0.714501 -1.498594 O -1.329455 -0.971605 0.788590 O 0.701177 -0.649342 -0.171302 H -0.094910 0.408351 1.431439 N 1.913922 -0.009873 -0.025331 O 2.825520 -0.613806 -0.486009 O 1.913933 1.059510 0.526540 O -2.000182 -1.394220 -0.392643 H -2.884534 -1.033614 -0.238953 Rotational constants (GHz): 3.0822700 1.0744000 0.8840200 Vibrational harmonic frequencies (cm-1): 53.9960 75.0429 82.5758 117.0185 234.5983 274.1759 309.2685 333.9573 412.5184 429.9712 527.4146 667.3885 730.8778 798.3923 819.7314 925.0001 971.2529 999.1646 1036.0031 1098.9890 1192.2503 1222.8781 1322.4857 1363.3835 1384.5933 1409.4246 1417.6206 1431.5124 1758.4483 2994.2247 3024.5852 3148.4132 3795.8157 Zero-point correction (Hartree): 0.082841 2-ONO2-2-OOH-1-ethoxyl.tptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40618154 Electronic state : 2-A Cartesian coordinates (Angs): C -1.085577 1.039133 -0.669124 C -0.492722 0.087615 0.384245 O -2.134566 1.684878 -0.069112 H -0.279339 1.727043 -0.946262 H -1.406244 0.431841 -1.519301 O -1.346531 -0.895458 0.830822 O 0.638777 -0.575408 -0.213348 H -0.186683 0.624802 1.278119 N 1.875469 0.025535 0.000589 O 2.775825 -0.608998 -0.439066 O 1.886803 1.078697 0.570147 O -1.878520 -1.600361 -0.280839 H -1.320535 -2.389716 -0.296234 Rotational constants (GHz): 2.7334300 1.1265000 0.8919600 Vibrational harmonic frequencies (cm-1): 51.3764 72.6760 88.1768 133.6465 255.6419 267.7293 311.6774 331.3764 393.7113 460.0338 631.9127 661.8734 786.0859 813.5124 899.0956 952.7108 996.1914 1032.9617 1095.2057 1170.7758 1233.8918 1305.9433 1340.7220 1378.9261 1410.5360 1436.0006 1517.6095 1721.2443 1774.7925 3028.4635 3120.2872 3165.3888 3806.0500 Zero-point correction (Hartree): 0.085764 2-ONO2-2-OOH-1-ethoxyl.ttmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41277989 Electronic state : 2-A Cartesian coordinates (Angs): C 1.839138 -0.934277 -0.310686 C 0.668893 -0.044981 0.089350 O 2.963969 -0.710469 0.420790 H 1.552483 -1.989138 -0.191850 H 2.064174 -0.807619 -1.379657 O 0.975274 1.229108 -0.359761 O -0.475871 -0.536165 -0.607288 H 0.485530 -0.054963 1.160773 N -1.701887 -0.458811 0.078665 O -1.673017 -0.358835 1.265801 O -2.630488 -0.543952 -0.655873 O -0.013443 2.106281 0.165523 H -0.408556 2.451199 -0.645439 Rotational constants (GHz): 2.6966000 1.1051700 0.9237400 Vibrational harmonic frequencies (cm-1): 45.6002 64.5146 95.7634 133.8122 201.0164 237.1737 247.3297 343.8375 389.6770 480.2437 549.3658 602.4797 677.6013 766.4988 812.5088 917.3896 981.2136 1042.9159 1066.8597 1106.8706 1142.9349 1240.5512 1327.1373 1366.6423 1383.9093 1407.7880 1422.3008 1439.1588 1784.8716 2991.9861 3024.0571 3157.7638 3823.4721 Zero-point correction (Hartree): 0.082641 2-ONO2-2-OOH-1-ethoxyl.ttppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41409018 Electronic state : 2-A Cartesian coordinates (Angs): C 1.674441 -0.874535 -0.509638 C 0.516073 -0.266502 0.276831 O 2.801645 -1.001568 0.239133 H 1.383495 -1.852987 -0.915133 H 1.911067 -0.248716 -1.381367 O 0.745062 1.027762 0.720978 O -0.598373 -0.320637 -0.612038 H 0.313751 -0.826939 1.186793 N -1.857223 -0.228475 0.004050 O -1.895103 -0.284194 1.195224 O -2.738332 -0.113998 -0.782877 O 1.169115 1.821667 -0.380024 H 0.377052 2.341919 -0.564967 Rotational constants (GHz): 3.0026100 1.0334900 0.9359200 Vibrational harmonic frequencies (cm-1): 58.9736 70.6268 78.1949 158.3015 201.1378 219.3057 273.7761 330.4345 380.4456 471.7741 520.5786 694.8568 719.0467 761.2745 821.8070 908.0830 932.4362 1016.7956 1053.6121 1108.6881 1169.0324 1215.2731 1313.3613 1363.6186 1386.2262 1401.7697 1415.4115 1435.7407 1784.6230 3000.9866 3030.5901 3152.4397 3822.8072 Zero-point correction (Hartree): 0.082634 2-ONO2-2-OOH-1-ethoxyl.tttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40835870 Electronic state : 2-A Cartesian coordinates (Angs): C 1.547859 -1.158836 -0.215725 C 0.443983 -0.150343 0.098477 O 2.620147 -1.058019 0.617343 H 1.148855 -2.175017 -0.059784 H 1.835977 -1.089642 -1.271683 O 0.595362 1.044691 -0.638674 O -0.760161 -0.706771 -0.368346 H 0.405521 0.060087 1.167808 N -1.926658 -0.073198 0.115215 O -2.907131 -0.487970 -0.403026 O -1.790177 0.753191 0.963461 O 1.819809 1.611733 -0.210617 H 1.522407 2.317188 0.379503 Rotational constants (GHz): 3.1086800 1.0289200 0.8713900 Vibrational harmonic frequencies (cm-1): 60.7430 69.3085 84.5022 120.5106 165.2109 251.6977 281.6606 355.0200 412.4993 454.0663 495.2393 704.1177 731.1003 789.2217 816.9833 912.7690 1007.7423 1067.0207 1099.7984 1134.1716 1167.5594 1202.4826 1308.6987 1359.0486 1374.6490 1394.4904 1425.1476 1428.1101 1797.5174 2972.3582 3044.8138 3114.3196 3803.5626 Zero-point correction (Hartree): 0.082939 2-ONO2-2-OOH-1-ethoxyl.tttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41184462 Electronic state : 2-A Cartesian coordinates (Angs): C 1.494855 -1.291930 0.138565 C 0.442186 -0.185500 0.198359 O 2.759985 -0.789396 0.208814 H 1.326009 -2.077253 0.884654 H 1.427237 -1.779502 -0.849898 O 0.739134 0.818581 -0.737562 O -0.754750 -0.799248 -0.208714 H 0.355183 0.262147 1.186268 N -1.924471 -0.054969 0.079473 O -2.886964 -0.526793 -0.424522 O -1.803297 0.902527 0.776027 O 1.489619 1.815964 -0.069578 H 2.390814 1.470889 -0.154601 Rotational constants (GHz): 3.2030800 1.0584600 0.8677700 Vibrational harmonic frequencies (cm-1): 70.5449 78.3510 87.2012 165.4227 188.4223 277.9823 363.0324 382.5260 425.0454 454.1835 526.2267 719.2629 731.0120 795.3498 817.4942 905.5177 986.4669 1066.9621 1092.2554 1125.2459 1162.7756 1212.0395 1326.1409 1356.3690 1369.8466 1382.9751 1429.6973 1446.7773 1801.1074 2956.4367 3042.0748 3138.0821 3774.7882 Zero-point correction (Hartree): 0.083512 2-ONO2-2-OOH-1-ethoxyl.tttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41435298 Electronic state : 2-A Cartesian coordinates (Angs): C 1.568444 -1.094305 -0.230576 C 0.441363 -0.258412 0.380720 O 2.798509 -0.771277 0.246722 H 1.359602 -2.165106 -0.119448 H 1.604672 -0.910059 -1.316748 O 0.746461 1.081298 0.536119 O -0.647183 -0.462227 -0.514890 H 0.172400 -0.586562 1.382381 N -1.910120 -0.128965 0.000632 O -2.761426 -0.174239 -0.823450 O -1.978819 0.135091 1.162722 O 1.332418 1.568775 -0.664732 H 2.255636 1.661428 -0.391406 Rotational constants (GHz): 3.3384300 1.0071300 0.9322700 Vibrational harmonic frequencies (cm-1): 67.0161 76.2269 90.8138 147.0576 207.0436 269.9672 328.3996 339.8984 386.7186 480.6863 605.8164 707.0766 728.1518 796.7593 822.4691 913.7875 929.4009 1019.0761 1049.1599 1099.9179 1172.4935 1211.3889 1325.7068 1365.9596 1379.4355 1392.7621 1418.7288 1434.5283 1787.2931 2973.9969 3038.6954 3149.2377 3796.8787 Zero-point correction (Hartree): 0.083182 2-ONO2-2-OOH-1-ethoxyl.tttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40845713 Electronic state : 2-A Cartesian coordinates (Angs): C 1.634794 -0.935106 -0.558806 C 0.510584 -0.282424 0.263840 O 2.736589 -0.971876 0.260329 H 1.283924 -1.938064 -0.819900 H 1.805079 -0.327777 -1.450330 O 0.787643 0.994434 0.719300 O -0.605113 -0.289444 -0.621840 H 0.295724 -0.848979 1.166181 N -1.860617 -0.197761 0.008704 O -2.743419 -0.052986 -0.769702 O -1.889714 -0.281905 1.198032 O 1.250650 1.786547 -0.364319 H 0.474233 2.326165 -0.561480 Rotational constants (GHz): 3.0481300 1.0397100 0.9470200 Vibrational harmonic frequencies (cm-1): 58.9405 72.4932 80.6287 156.6065 212.5248 225.1291 283.3020 335.7338 358.7002 485.9827 640.7404 712.4481 751.2945 817.8598 895.6176 925.6883 1006.3915 1046.0756 1096.5995 1164.0514 1219.1758 1306.9602 1334.0784 1384.1282 1414.2946 1436.1207 1522.9035 1593.1038 1788.8314 3038.9113 3126.0700 3162.4205 3817.6561 Zero-point correction (Hartree): 0.085366 2-ONO2-2-OOH-1-ethoxyl.ttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.40729364 Electronic state : 2-A Cartesian coordinates (Angs): C -1.726149 -1.196967 0.096685 C -0.612210 -0.164357 -0.137504 O -2.871164 -0.642036 -0.420312 H -1.445192 -2.111960 -0.432760 H -1.794449 -1.366176 1.175955 O -0.771681 0.900170 0.735163 O 0.571069 -0.913300 0.184325 H -0.580414 0.190027 -1.164720 N 1.769125 -0.271199 -0.086052 O 2.719666 -0.914558 0.203333 O 1.713598 0.827206 -0.572005 O -0.708863 2.125911 0.029455 H 0.245343 2.287292 -0.010876 Rotational constants (GHz): 2.7936200 1.1723100 0.8875800 Vibrational harmonic frequencies (cm-1): 74.7521 92.9114 118.7547 139.0946 194.4605 275.2844 340.9583 364.2473 396.6501 456.2643 540.8741 711.3150 751.9132 819.6963 921.9625 952.7852 1034.7137 1047.3148 1097.1975 1157.5434 1228.2639 1303.5242 1337.7193 1367.8590 1421.3681 1450.4885 1522.0966 1562.5556 1775.2493 3031.6660 3108.0873 3156.0619 3777.8215 Zero-point correction (Hartree): 0.085503 2-ONO2-2-OOH-1-ethoxyl.ttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.41262157 Electronic state : 2-A Cartesian coordinates (Angs): C 1.833090 -0.982809 -0.224031 C 0.660290 -0.063146 0.091564 O 2.962581 -0.668003 0.466842 H 1.558454 -2.023563 -0.002293 H 2.051888 -0.957082 -1.301863 O 0.963205 1.159088 -0.491211 O -0.479269 -0.637870 -0.535940 H 0.486615 0.033231 1.160880 N -1.716278 -0.423439 0.102549 O -2.632170 -0.672575 -0.606777 O -1.703201 -0.072045 1.242319 O -0.045213 2.083433 -0.111454 H 0.429242 2.650993 0.510002 Rotational constants (GHz): 2.7319400 1.1063700 0.9219400 Vibrational harmonic frequencies (cm-1): 53.7132 74.8687 91.2936 126.4639 184.9201 232.9485 254.1249 340.8461 390.2371 492.5471 546.7941 631.7761 683.6994 763.1285 811.6609 915.2480 987.5464 1058.0441 1067.8516 1104.5746 1140.5956 1245.3516 1326.3007 1367.0321 1384.7030 1403.9251 1413.2204 1439.1094 1789.6908 2992.1802 3026.1497 3150.8008 3814.6593 Zero-point correction (Hartree): 0.082711 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- 2-ONO2-2-OOH-1-ethoxyl_ts1.ttmmp 4.392e+41 0.00 0.00 4.392e+41 83.3 2-ONO2-2-OOH-1-ethoxyl_ts1.pttpm 6.520e+41 1.43 1.43 5.791e+40 11 2-ONO2-2-OOH-1-ethoxyl_ts1.ttmpm 7.455e+41 2.35 2.35 1.406e+40 2.67 2-ONO2-2-OOH-1-ethoxyl_ts1.tptmp 6.242e+41 2.68 2.68 6.762e+39 1.28 2-ONO2-2-OOH-1-ethoxyl_ts1.ppppm 8.547e+41 3.03 3.03 5.157e+39 0.978 2-ONO2-2-OOH-1-ethoxyl_ts1.tpmpm 3.031e+41 2.85 2.85 2.449e+39 0.464 2-ONO2-2-OOH-1-ethoxyl_ts1.tmpmp 3.681e+41 3.77 3.77 6.278e+38 0.119 2-ONO2-2-OOH-1-ethoxyl_ts1.mttpt 3.290e+42 5.28 5.28 4.391e+38 0.0833 2-ONO2-2-OOH-1-ethoxyl_ts1.pmpmp 3.062e+41 4.32 4.32 2.091e+38 0.0396 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmmm 1.981e+42 5.65 5.65 1.426e+38 0.027 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmmt 2.273e+42 5.79 5.79 1.286e+38 0.0244 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmtm 2.712e+42 5.92 5.92 1.242e+38 0.0235 2-ONO2-2-OOH-1-ethoxyl_ts1.mpppp 9.070e+41 5.59 5.59 7.180e+37 0.0136 2-ONO2-2-OOH-1-ethoxyl_ts1.ttttm 2.484e+42 6.47 6.47 4.470e+37 0.00847 2-ONO2-2-OOH-1-ethoxyl_ts1.mpptm 1.283e+42 6.32 6.32 2.965e+37 0.00562 2-ONO2-2-OOH-1-ethoxyl_ts1.tmmpm 1.379e+41 5.26 5.26 1.928e+37 0.00366 2-ONO2-2-OOH-1-ethoxyl_ts1.mpptt 1.886e+42 6.90 6.90 1.648e+37 0.00312 2-ONO2-2-OOH-1-ethoxyl_ts1.mptmt 3.167e+42 7.60 7.60 8.429e+36 0.0016 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmmt 6.300e+41 6.90 6.90 5.453e+36 0.00103 2-ONO2-2-OOH-1-ethoxyl_ts1.tpmtm 2.497e+42 7.89 7.89 4.108e+36 0.000779 2-ONO2-2-OOH-1-ethoxyl_ts1.mptmm 1.760e+42 7.69 7.69 4.005e+36 0.000759 2-ONO2-2-OOH-1-ethoxyl_ts1.ptttm 1.207e+42 7.89 7.89 1.985e+36 0.000376 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmtm 1.100e+42 7.89 7.89 1.799e+36 0.000341 2-ONO2-2-OOH-1-ethoxyl_ts1.pptmt 6.179e+41 7.82 7.82 1.146e+36 0.000217 2-ONO2-2-OOH-1-ethoxyl_ts1.pmmpm 2.386e+41 7.28 7.28 1.094e+36 0.000207 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmpt 1.405e+42 9.29 9.29 2.157e+35 4.09e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.tmtpm 6.137e+41 8.81 8.81 2.141e+35 4.06e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.tmppt 4.768e+41 8.98 8.98 1.242e+35 2.36e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.mmttm 4.188e+41 8.99 8.99 1.071e+35 2.03e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.mmptm 9.586e+41 9.61 9.61 8.565e+34 1.62e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.pmmpp 2.374e+41 8.92 8.92 6.869e+34 1.3e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.mmtpp 2.852e+41 9.11 9.11 5.957e+34 1.13e-05 2-ONO2-2-OOH-1-ethoxyl_ts1.tmmpp 1.147e+42 11.64 11.64 3.311e+33 6.28e-07 Total 5.274e+41 100 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38195145 Electronic state : 2-A Cartesian coordinates (Angs): C 0.573487 1.747777 0.215373 C 0.720827 -0.155361 -0.672904 O -0.549497 2.098140 -0.149733 H 0.734750 1.328552 1.221340 H 1.475370 2.124791 -0.291818 O 1.427083 -0.989782 0.137241 O -0.522232 -0.608224 -0.938552 H 1.231187 0.159413 -1.576091 N -1.480752 -0.529164 0.164991 O -1.023245 -0.430707 1.252307 O -2.584350 -0.634836 -0.226939 O 2.774416 -0.558319 0.077986 H 2.980664 -0.473284 1.018334 Rotational constants (GHz): 2.4535000 1.2808000 1.0187900 Vibrational harmonic frequencies (cm-1): i284.7042 62.3481 78.5445 121.7071 138.4178 156.3941 173.9376 245.3080 303.1793 393.0949 412.6473 435.1832 576.2435 647.5336 750.6128 771.3979 839.6542 966.2008 1064.3640 1135.6914 1180.6541 1200.6359 1245.8889 1343.6600 1433.8124 1444.3788 1481.2116 1633.3518 1840.8832 2950.1101 3019.5237 3185.0300 3819.3974 Zero-point correction (Hartree): 0.079852 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37822965 Electronic state : 2-A Cartesian coordinates (Angs): C 0.745532 1.836456 0.377744 C 0.846663 0.110067 -0.804895 O -0.336313 2.305850 0.018710 H 0.837944 1.264398 1.311470 H 1.690576 2.223309 -0.035453 O 1.871172 -0.675976 -0.402600 O -0.371337 -0.462593 -1.003003 H 1.161243 0.646116 -1.692381 N -1.346780 -0.484057 0.090846 O -0.956131 -0.250760 1.178280 O -2.410187 -0.781057 -0.323186 O 1.504377 -1.401769 0.761657 H 1.771889 -2.294127 0.504478 Rotational constants (GHz): 1.9404600 1.5858200 1.1319000 Vibrational harmonic frequencies (cm-1): i336.3276 20.9649 72.5622 136.0820 141.0482 175.8417 193.8706 252.1352 277.9062 336.6321 402.7556 546.7143 631.9411 641.8925 758.2274 778.5406 827.4363 959.0840 974.0310 1139.0976 1162.2489 1195.9429 1243.3667 1358.5080 1416.7072 1466.7693 1481.8471 1631.6862 1840.9235 2961.3777 3044.5630 3197.4055 3819.3065 Zero-point correction (Hartree): 0.079935 2-ONO2-2-OOH-1-ethoxyl_ts1.mmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37984764 Electronic state : 2-A Cartesian coordinates (Angs): C -0.007262 2.037736 0.243002 C 0.792908 0.261839 -0.485843 O -1.095930 2.050395 -0.337437 H 0.073389 1.697157 1.284436 H 0.836604 2.638001 -0.130815 O 1.613192 -0.129740 0.509435 O -0.218468 -0.577997 -0.865244 H 1.272265 0.641446 -1.379731 N -1.231554 -0.853590 0.121237 O -1.012715 -0.492812 1.230058 O -2.137848 -1.445369 -0.347545 O 2.749760 -0.789670 -0.095198 H 2.540819 -1.717384 0.081963 Rotational constants (GHz): 2.0563100 1.3995400 1.0032400 Vibrational harmonic frequencies (cm-1): i411.9549 40.1497 55.5159 126.2730 139.5545 157.5516 216.8991 258.7193 291.0140 319.2297 452.9361 563.9359 580.8860 621.4074 755.5038 790.3915 847.9598 889.5258 922.4761 1118.4933 1151.8558 1168.9717 1239.2892 1361.7000 1379.2236 1428.8028 1475.4527 1621.5429 1821.7681 2966.9028 3050.0864 3198.8430 3804.6033 Zero-point correction (Hartree): 0.079320 2-ONO2-2-OOH-1-ethoxyl_ts1.mmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37700051 Electronic state : 2-A Cartesian coordinates (Angs): C -2.118336 -0.410598 -0.526694 C -0.309712 -0.798151 0.443300 O -2.753826 0.203918 0.328730 H -1.618486 0.122361 -1.351104 H -2.276211 -1.489559 -0.685730 O 0.399912 -1.293245 -0.582541 O 0.194131 0.341039 1.022257 H -0.654383 -1.466416 1.223606 N 0.781888 1.206501 0.030982 O 0.022451 1.907407 -0.537273 O 1.965379 1.106800 -0.043141 O 1.599718 -1.914637 -0.042509 H 2.222025 -1.169651 -0.067474 Rotational constants (GHz): 2.1106100 1.4774400 0.9998800 Vibrational harmonic frequencies (cm-1): i400.3108 48.2878 56.0979 114.9737 135.0881 153.2514 205.8960 242.3702 299.1781 367.4363 498.6991 573.5708 611.6456 643.2647 666.0673 802.7898 847.2435 901.6672 919.3233 1103.1545 1143.9402 1187.6869 1239.4653 1345.2993 1403.1233 1433.2123 1476.0787 1626.5513 1811.4060 2949.1574 3021.3256 3196.5048 3748.6139 Zero-point correction (Hartree): 0.079217 2-ONO2-2-OOH-1-ethoxyl_ts1.mmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37850886 Electronic state : 2-A Cartesian coordinates (Angs): C -0.444945 1.824911 -0.411776 C -0.797147 0.192678 0.911379 O 0.758051 1.998085 -0.224838 H -0.808341 1.225275 -1.259699 H -1.193064 2.469208 0.074199 O -1.901916 -0.485665 0.578730 O 0.405958 -0.480057 1.066429 H -0.978920 0.749058 1.822807 N 1.250811 -0.650007 -0.068054 O 2.390763 -0.663599 0.212289 O 0.706853 -0.829190 -1.121558 O -2.007383 -0.879951 -0.783236 H -1.141403 -1.276020 -0.981071 Rotational constants (GHz): 2.1900300 1.4743100 1.1819200 Vibrational harmonic frequencies (cm-1): i335.3511 68.9242 96.4211 135.7842 146.7273 169.2214 247.6892 269.3988 305.3529 342.3854 426.9798 566.2186 593.4434 638.4228 735.3749 771.7160 872.0938 901.5806 960.5284 1087.8350 1150.3448 1206.4335 1239.3614 1363.4109 1422.6344 1486.5882 1499.6661 1647.3319 1812.8856 2967.9762 3044.5549 3201.2376 3703.8819 Zero-point correction (Hartree): 0.079924 2-ONO2-2-OOH-1-ethoxyl_ts1.mmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37914417 Electronic state : 2-A Cartesian coordinates (Angs): C -0.543504 1.938272 0.396686 C 0.627104 0.708381 -0.688581 O -1.673525 1.558092 0.044149 H -0.126221 1.622678 1.362246 H -0.116089 2.863850 -0.018416 O 1.769171 0.586820 0.044096 O -0.086593 -0.399787 -1.010844 H 0.731745 1.323080 -1.576345 N -0.752198 -1.069312 0.071456 O -1.594315 -1.793977 -0.311992 O -0.344378 -0.846567 1.171193 O 2.227884 -0.753224 0.124640 H 1.888394 -1.015201 0.993751 Rotational constants (GHz): 1.9999300 1.7400100 1.1569400 Vibrational harmonic frequencies (cm-1): i365.8430 49.9333 60.3206 128.8483 157.3996 187.5353 252.7352 308.7347 345.3294 371.4899 430.0728 539.8461 614.9363 693.4210 778.8428 809.5871 859.3262 927.0503 989.0142 1134.6588 1161.1289 1199.2134 1236.6086 1342.4066 1424.1478 1441.5285 1456.3220 1602.8312 1818.9753 2962.1854 3044.5755 3173.4486 3775.1358 Zero-point correction (Hartree): 0.080368 2-ONO2-2-OOH-1-ethoxyl_ts1.mpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38389519 Electronic state : 2-A Cartesian coordinates (Angs): C -0.723767 1.853866 -0.201508 C -0.679585 -0.118332 0.642756 O 0.472270 2.084963 -0.348579 H -1.330835 1.449808 -1.026554 H -1.287526 2.277683 0.645317 O -1.903353 -0.668720 0.685976 O 0.159029 -0.772352 -0.226740 H -0.298660 0.095023 1.632425 N 1.552221 -0.546950 0.001755 O 1.853972 -0.120848 1.068657 O 2.203020 -0.865679 -0.929432 O -2.451322 -0.752362 -0.626866 H -2.197346 -1.647084 -0.895079 Rotational constants (GHz): 2.2743200 1.2525100 0.9955800 Vibrational harmonic frequencies (cm-1): i320.8803 58.5147 74.8881 98.6061 122.0042 149.0466 205.5814 245.3446 289.8016 333.7591 398.7306 562.2577 582.0481 640.6033 780.5342 790.8976 881.4080 889.7872 988.9864 1134.5422 1156.0823 1197.2722 1244.5257 1346.1860 1409.6324 1443.5295 1490.6801 1654.4643 1818.8922 2953.9377 3030.3880 3220.1384 3794.3819 Zero-point correction (Hartree): 0.079707 2-ONO2-2-OOH-1-ethoxyl_ts1.mpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38207506 Electronic state : 2-A Cartesian coordinates (Angs): C -0.251759 2.107160 -0.166801 C -0.765075 0.127864 0.231725 O 0.964501 2.089535 0.023564 H -0.663682 1.999939 -1.183559 H -0.941358 2.518351 0.586408 O -2.006123 0.068031 -0.264424 O 0.110316 -0.592011 -0.540876 H -0.622458 0.073844 1.302953 N 1.404605 -0.793819 0.033957 O 1.509633 -0.595188 1.200374 O 2.182549 -1.169108 -0.770393 O -2.630406 -1.141110 0.249663 H -2.547489 -1.726745 -0.516313 Rotational constants (GHz): 2.0744500 1.2946700 0.9259000 Vibrational harmonic frequencies (cm-1): i390.9072 52.6004 74.9997 86.6453 106.1222 140.2630 232.1879 251.6776 295.7171 318.6890 416.9455 529.2339 575.6144 643.7925 771.1116 794.2686 818.2700 878.4917 917.3930 1144.2843 1150.8215 1209.3009 1239.6970 1344.1439 1372.2275 1421.1382 1477.6167 1629.7511 1817.9432 2948.6973 3024.5992 3212.8483 3801.5192 Zero-point correction (Hartree): 0.079049 2-ONO2-2-OOH-1-ethoxyl_ts1.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38117532 Electronic state : 2-A Cartesian coordinates (Angs): C -0.293105 2.044568 -0.137829 C -0.757245 0.038852 0.139605 O 0.902926 2.075670 0.152712 H -0.615420 1.962572 -1.188888 H -1.060194 2.400563 0.568074 O -1.963005 -0.055259 -0.424840 O 0.196704 -0.597016 -0.612361 H -0.677667 -0.067669 1.212972 N 1.461478 -0.753127 0.034235 O 1.475799 -0.641196 1.217864 O 2.316060 -1.011722 -0.737120 O -2.687125 -1.127709 0.240073 H -3.505841 -0.666235 0.466912 Rotational constants (GHz): 2.1726500 1.2329900 0.9196800 Vibrational harmonic frequencies (cm-1): i376.3628 42.4352 68.2401 85.1026 108.8109 144.7699 191.3843 245.1582 287.8355 314.8356 422.2391 523.0835 583.2397 663.8671 755.4820 792.8725 835.4396 878.8017 927.2813 1143.4285 1162.1850 1203.9377 1240.2303 1351.0313 1386.1445 1428.4162 1476.9717 1628.8470 1816.4746 2946.0508 3018.6867 3218.1250 3814.8147 Zero-point correction (Hartree): 0.079067 2-ONO2-2-OOH-1-ethoxyl_ts1.mptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38040539 Electronic state : 2-A Cartesian coordinates (Angs): C -0.708676 1.782499 -0.222262 C -0.679755 -0.328915 0.146183 O 0.460906 2.094916 -0.022615 H -1.074294 1.566103 -1.240145 H -1.489248 1.969134 0.532571 O -1.758477 -0.898346 -0.444748 O 0.408420 -0.720194 -0.572069 H -0.624622 -0.356804 1.228270 N 1.659054 -0.506178 0.090809 O 2.563650 -0.585395 -0.661269 O 1.616767 -0.324562 1.263684 O -2.883324 -0.450594 0.297004 H -3.358167 -1.283282 0.420225 Rotational constants (GHz): 2.5293100 1.1300600 0.9132100 Vibrational harmonic frequencies (cm-1): i292.7386 54.0196 70.8636 88.0827 97.2834 163.7284 177.7528 193.1999 286.0855 314.1934 389.8626 445.1519 610.5975 670.6782 749.4017 783.2138 878.4292 967.6135 1068.8862 1137.1083 1186.0596 1225.2376 1243.8764 1329.6380 1418.0171 1452.7969 1487.7720 1655.5546 1822.7816 2942.9239 3014.3905 3181.5603 3818.9781 Zero-point correction (Hartree): 0.079567 2-ONO2-2-OOH-1-ethoxyl_ts1.mptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38036458 Electronic state : 2-A Cartesian coordinates (Angs): C -0.654684 1.846068 -0.218380 C -0.693950 -0.296185 0.112862 O 0.509225 2.127486 0.034526 H -0.982332 1.656079 -1.254897 H -1.460437 2.027135 0.512946 O -1.781856 -0.841594 -0.484569 O 0.394667 -0.689591 -0.603237 H -0.646247 -0.340509 1.193913 N 1.641975 -0.540656 0.086434 O 2.555213 -0.627648 -0.654277 O 1.586237 -0.388819 1.262589 O -2.864958 -0.661160 0.411550 H -3.501217 -0.206795 -0.156552 Rotational constants (GHz): 2.4202600 1.1319100 0.9061100 Vibrational harmonic frequencies (cm-1): i267.9443 40.0340 62.3849 77.6404 90.5784 153.2794 185.9153 191.4869 298.4309 303.4196 389.7399 441.1008 599.5545 669.6653 745.7526 782.6151 874.0037 955.2796 1067.2712 1125.6123 1184.9479 1225.3725 1249.0700 1334.2062 1420.2545 1450.3991 1493.2360 1665.1770 1823.7428 2932.6131 2998.2356 3193.9599 3818.0978 Zero-point correction (Hartree): 0.079378 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38339257 Electronic state : 2-A Cartesian coordinates (Angs): C 2.108670 -1.066620 -0.254930 C 0.461437 0.140128 0.113795 O 2.012490 -1.976766 0.567557 H 1.799210 -1.213584 -1.302498 H 2.774772 -0.206629 -0.073217 O 0.623979 1.269951 -0.625111 O -0.536008 -0.615224 -0.391212 H 0.552375 0.254453 1.186547 N -1.878096 -0.200214 0.060495 O -1.909338 0.701928 0.833030 O -2.724803 -0.852542 -0.428494 O 1.494778 2.128729 0.086851 H 0.910893 2.877603 0.271539 Rotational constants (GHz): 2.0806000 1.1544100 0.8199300 Vibrational harmonic frequencies (cm-1): i351.8355 53.0516 67.9518 82.9636 94.4048 143.6826 196.7299 221.4580 289.9964 402.9072 418.2583 449.3852 568.4956 640.2405 708.8407 779.1943 800.0490 917.9474 1057.2971 1157.6238 1194.8101 1210.2249 1243.6058 1341.1895 1428.1659 1439.9676 1478.1101 1629.6484 1830.9017 2942.3396 3015.0581 3202.0053 3799.4435 Zero-point correction (Hartree): 0.079294 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38303172 Electronic state : 2-A Cartesian coordinates (Angs): C 2.061941 -1.131804 -0.247309 C 0.458863 0.143077 0.104601 O 1.924055 -2.043838 0.565005 H 1.763780 -1.258088 -1.300815 H 2.759769 -0.299816 -0.046716 O 0.681745 1.276907 -0.611304 O -0.555975 -0.561971 -0.429207 H 0.535058 0.242445 1.179926 N -1.896096 -0.152411 0.059391 O -1.905555 0.685510 0.897453 O -2.752567 -0.752563 -0.477321 O 1.476521 2.133465 0.187921 H 2.143434 2.414624 -0.452262 Rotational constants (GHz): 2.0528700 1.1476700 0.8205800 Vibrational harmonic frequencies (cm-1): i333.3530 57.3773 68.0234 84.5384 95.9053 143.4175 151.2427 205.1482 288.4288 402.7918 417.7930 444.2529 567.9414 638.9575 700.3143 776.4364 796.7009 915.6874 1055.4101 1149.4188 1189.6743 1203.8610 1247.4921 1349.3838 1436.4976 1451.5425 1480.2421 1631.1520 1837.6750 2931.0813 3004.5049 3205.0389 3819.6749 Zero-point correction (Hartree): 0.079161 2-ONO2-2-OOH-1-ethoxyl_ts1.mtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38296943 Electronic state : 2-A Cartesian coordinates (Angs): C -2.382414 -0.625845 0.263000 C -0.521776 0.215399 -0.130477 O -2.473417 -1.546542 -0.546652 H -2.093301 -0.817222 1.309681 H -2.865122 0.347126 0.075357 O -0.424704 1.302985 0.666283 O 0.297140 -0.800976 0.268196 H -0.616035 0.409045 -1.190780 N 1.691132 -0.553733 -0.045145 O 1.927565 0.470905 -0.614331 O 2.398376 -1.419268 0.319624 O -0.398569 2.473715 -0.137008 H 0.550546 2.553319 -0.322279 Rotational constants (GHz): 2.0082300 1.2445500 0.8323800 Vibrational harmonic frequencies (cm-1): i368.4417 26.8919 71.7279 88.6217 93.7431 134.8987 199.3557 294.0279 320.8862 375.2857 455.4488 491.2215 580.2753 638.3236 716.7261 787.5321 812.2414 899.2730 1023.7467 1155.8208 1170.1941 1187.9309 1239.8996 1338.0339 1426.7386 1431.9691 1477.2674 1630.9576 1812.5758 2941.3670 3014.7656 3211.5270 3758.4270 Zero-point correction (Hartree): 0.079298 2-ONO2-2-OOH-1-ethoxyl_ts1.mttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38373719 Electronic state : 2-A Cartesian coordinates (Angs): C 2.169823 -0.867220 -0.216151 C 0.465344 0.126765 0.494012 O 1.945288 -2.039874 0.077589 H 1.981515 -0.491187 -1.233882 H 2.824374 -0.238564 0.409129 O 0.777891 1.430566 0.656307 O -0.431127 -0.164502 -0.487211 H 0.335244 -0.354060 1.453645 N -1.825794 -0.257815 -0.035311 O -2.554151 -0.504101 -0.927103 O -2.016316 -0.082870 1.123005 O 1.206433 1.975964 -0.585278 H 0.404279 2.409771 -0.907348 Rotational constants (GHz): 2.0960800 1.1434500 0.8921600 Vibrational harmonic frequencies (cm-1): i380.9100 38.0148 58.8614 84.2381 119.0663 130.3261 162.2941 190.3882 288.8412 299.1293 456.4575 541.9291 606.2654 644.4733 737.1575 784.0583 800.3117 889.6577 965.2386 1146.5777 1157.0702 1175.3318 1242.7288 1362.5564 1413.3648 1447.5365 1480.4214 1635.9121 1826.0592 2953.8910 3030.0866 3228.6162 3804.7865 Zero-point correction (Hartree): 0.079056 2-ONO2-2-OOH-1-ethoxyl_ts1.pmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38175657 Electronic state : 2-A Cartesian coordinates (Angs): C -0.742418 1.745781 0.121307 C -0.749287 -0.178641 1.059036 O -0.503865 1.421964 -1.048719 H -1.775451 1.910328 0.455599 H 0.050059 2.163786 0.756027 O -1.783818 -0.712572 0.379615 O 0.439480 -0.815474 0.975580 H -1.054845 0.076840 2.068330 N 1.446803 -0.261675 0.010924 O 1.641045 -0.964859 -0.906754 O 1.949830 0.740117 0.381328 O -1.385080 -1.105039 -0.916507 H -1.257889 -0.235167 -1.354824 Rotational constants (GHz): 2.2458400 1.5522400 1.3237400 Vibrational harmonic frequencies (cm-1): i295.3365 50.6359 70.1422 149.2491 206.2678 222.4659 255.3562 268.4766 349.4256 382.1497 520.0980 551.3579 590.3321 645.7070 704.4128 761.7092 840.7746 929.6156 986.4462 1129.8122 1147.3823 1208.5286 1255.8579 1352.8495 1430.9614 1477.0466 1508.9707 1631.9824 1852.4445 2988.3473 3071.5204 3178.5858 3509.9287 Zero-point correction (Hartree): 0.080257 2-ONO2-2-OOH-1-ethoxyl_ts1.pmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37873961 Electronic state : 2-A Cartesian coordinates (Angs): C -1.097703 1.703802 0.103232 C -0.696479 -0.148672 1.064324 O -0.275009 1.687094 -0.809618 H -2.146539 1.425403 -0.072362 H -0.879952 2.251562 1.034406 O -1.397659 -1.142491 0.501575 O 0.686839 -0.185693 1.114522 H -1.019532 0.062679 2.077848 N 1.437889 -0.287441 -0.081495 O 0.936543 -0.862912 -1.001794 O 2.522245 0.159166 0.034461 O -1.765922 -0.913696 -0.859179 H -0.910404 -0.990082 -1.314490 Rotational constants (GHz): 2.2967300 1.4642700 1.2657400 Vibrational harmonic frequencies (cm-1): i375.2273 62.1946 102.3357 123.0285 160.6651 205.0170 234.5219 262.0233 359.6649 384.7458 425.1256 553.3713 603.8874 611.0882 746.7010 774.5439 878.1883 887.2072 961.4163 1086.3532 1138.5920 1184.7495 1250.8011 1360.9772 1421.2938 1450.5826 1484.4381 1637.9339 1805.1797 2954.7984 3041.7253 3183.4444 3712.0324 Zero-point correction (Hartree): 0.079847 2-ONO2-2-OOH-1-ethoxyl_ts1.pmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38719744 Electronic state : 2-A Cartesian coordinates (Angs): C -1.195785 1.364539 0.687326 C -0.359965 -0.545221 0.705565 O -1.900631 1.367720 -0.335371 H -1.659003 1.233067 1.675509 H -0.219835 1.868390 0.683624 O -0.755759 -1.141079 -0.432158 O 0.992734 -0.551012 0.860079 H -0.839447 -0.883661 1.618869 N 1.768840 0.107070 -0.179097 O 1.163525 0.722060 -0.988449 O 2.922285 -0.084483 -0.024544 O -2.159966 -1.256793 -0.388653 H -2.426596 -0.334506 -0.608896 Rotational constants (GHz): 2.8996900 1.1478400 0.9933500 Vibrational harmonic frequencies (cm-1): i226.8532 45.9499 61.2779 136.8319 191.2212 222.7876 259.7338 343.3286 381.6579 454.7362 456.8054 596.6779 609.4402 677.8135 759.9025 800.6693 836.3206 1010.2077 1074.8032 1139.7686 1164.4745 1236.4540 1250.5554 1339.5713 1423.7077 1463.4319 1512.7975 1609.4801 1832.0144 2972.8385 3050.4645 3164.2150 3464.2912 Zero-point correction (Hartree): 0.080976 2-ONO2-2-OOH-1-ethoxyl_ts1.ppppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38866392 Electronic state : 2-A Cartesian coordinates (Angs): C -1.176728 1.639856 0.053174 C -0.318959 -0.249887 0.764982 O -1.945841 1.265047 -0.829078 H -1.538883 1.827336 1.075147 H -0.191660 2.061517 -0.195164 O -1.395086 -1.033456 0.831346 O 0.608854 -0.681597 -0.161714 H 0.056025 0.017380 1.745386 N 1.849223 -0.026214 -0.088615 O 1.977844 0.798989 0.768679 O 2.606096 -0.401330 -0.915497 O -1.858843 -1.388304 -0.462069 H -2.240120 -0.537341 -0.767346 Rotational constants (GHz): 2.5871000 1.1037000 0.9502100 Vibrational harmonic frequencies (cm-1): i261.8394 35.6061 66.0901 84.0400 158.7982 196.4890 258.2887 279.0388 318.8592 401.9111 509.8676 556.6725 609.5360 652.7999 787.0559 798.7170 905.3246 928.7100 1008.2997 1129.5424 1150.5239 1239.4884 1247.2334 1352.0660 1427.3628 1477.3295 1504.3812 1659.9217 1791.3711 2967.8654 3046.6395 3196.0987 3539.5308 Zero-point correction (Hartree): 0.080386 2-ONO2-2-OOH-1-ethoxyl_ts1.pptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38075229 Electronic state : 2-A Cartesian coordinates (Angs): C -0.534816 1.717484 0.195490 C -0.686010 -0.384185 0.214145 O 0.353952 1.904118 -0.634931 H -1.597513 1.827186 -0.079577 H -0.318156 1.765469 1.274047 O -1.759519 -0.742178 -0.524986 O 0.403275 -0.838453 -0.471947 H -0.742786 -0.581903 1.280736 N 1.639700 -0.463707 0.118949 O 2.550122 -0.638681 -0.608659 O 1.590722 -0.083339 1.247480 O -2.893435 -0.568494 0.305629 H -3.455422 -0.028369 -0.266337 Rotational constants (GHz): 2.6874900 1.1343300 0.9515900 Vibrational harmonic frequencies (cm-1): i285.1834 73.6392 83.7306 104.1385 124.9442 179.1941 193.6442 228.4103 260.4317 376.0882 406.2763 443.1251 651.2729 680.3639 755.6970 785.3902 894.4270 999.4384 1071.8209 1134.0543 1187.9607 1228.4238 1244.5980 1335.9858 1418.3832 1454.6343 1477.7454 1635.2143 1814.9037 2940.8861 3011.6151 3153.8595 3812.4471 Zero-point correction (Hartree): 0.080107 2-ONO2-2-OOH-1-ethoxyl_ts1.pttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.39078881 Electronic state : 2-A Cartesian coordinates (Angs): C 2.143129 -1.027530 0.492803 C 0.352822 0.023407 0.774197 O 2.550667 -0.590715 -0.590600 H 2.545165 -0.628868 1.435993 H 1.652669 -2.009708 0.549205 O 0.695266 1.277419 0.449397 O -0.444519 -0.676921 -0.065329 H 0.169321 -0.052322 1.840808 N -1.860872 -0.246532 -0.048144 O -2.490188 -0.794132 -0.876380 O -2.146073 0.550404 0.782050 O 0.839844 1.428270 -0.946046 H 1.643262 0.886761 -1.115738 Rotational constants (GHz): 3.0140500 1.0569000 0.9689800 Vibrational harmonic frequencies (cm-1): i299.1387 41.6971 72.1642 78.2562 150.1949 209.5228 256.4326 309.0622 333.3394 445.2739 488.1188 510.6642 597.8803 662.4618 748.9993 784.8416 802.8918 906.0957 975.9171 1145.7324 1165.7694 1237.0798 1249.8535 1359.6056 1445.5873 1467.9099 1503.8854 1624.3163 1835.2564 2967.3107 3048.4274 3182.4645 3496.9110 Zero-point correction (Hartree): 0.079973 2-ONO2-2-OOH-1-ethoxyl_ts1.ptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37992013 Electronic state : 2-A Cartesian coordinates (Angs): C 2.320701 -0.759759 0.537163 C 0.491823 0.204200 0.383388 O 2.486960 -1.289772 -0.558902 H 2.806485 0.200222 0.779035 H 1.967639 -1.351021 1.399487 O 0.594684 1.109608 -0.609849 O -0.318315 -0.855295 0.069384 H 0.407542 0.617247 1.382102 N -1.715040 -0.500809 0.025831 O -2.404642 -1.403546 -0.279424 O -1.983159 0.632718 0.302857 O 0.434220 2.413327 -0.068069 H -0.529522 2.516243 -0.112724 Rotational constants (GHz): 2.1786100 1.2356400 0.8505300 Vibrational harmonic frequencies (cm-1): i394.0726 60.3519 69.1473 87.7485 101.7374 130.5414 205.2883 273.3778 333.4954 388.7754 450.1583 505.6777 608.8292 644.3039 720.7740 793.0097 813.1323 900.5153 1023.2658 1143.0994 1163.1730 1199.6092 1251.8309 1337.8142 1426.1052 1432.1544 1476.8077 1624.6195 1807.7234 2931.2701 3001.5494 3182.2899 3759.2186 Zero-point correction (Hartree): 0.079388 2-ONO2-2-OOH-1-ethoxyl_ts1.tmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38561028 Electronic state : 2-A Cartesian coordinates (Angs): C 1.782198 -0.960862 0.584940 C 0.485680 0.660558 0.938240 O 1.958175 -0.946044 -0.639607 H 2.539039 -0.514520 1.246568 H 1.098144 -1.686151 1.046369 O 0.859189 1.530005 -0.017214 O -0.842213 0.370002 1.062722 H 0.870120 0.971823 1.903149 N -1.480445 -0.412673 0.004704 O -2.557383 -0.005423 -0.239080 O -0.877072 -1.352473 -0.382760 O 0.365591 1.097214 -1.270665 H 0.998250 0.373135 -1.475255 Rotational constants (GHz): 2.5008500 1.3989400 1.2328000 Vibrational harmonic frequencies (cm-1): i281.4714 59.2415 98.6267 158.6599 186.8594 230.7800 245.8253 328.1648 341.0229 463.4787 542.1996 558.2986 636.9834 655.0622 739.2176 796.3013 847.7075 956.3114 1005.7119 1131.5574 1136.9093 1198.8931 1249.4679 1358.5977 1432.8295 1466.0705 1488.0505 1617.7779 1839.3705 2970.7037 3051.7247 3189.4151 3522.3947 Zero-point correction (Hartree): 0.080885 2-ONO2-2-OOH-1-ethoxyl_ts1.tmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37409408 Electronic state : 2-A Cartesian coordinates (Angs): C 1.500982 -1.156417 -0.622941 C 0.472801 -0.103381 0.881896 O 2.658869 -1.094085 -0.214692 H 0.883920 -2.050089 -0.426665 H 1.148736 -0.487568 -1.419770 O 0.722722 1.218311 0.867202 O -0.865061 -0.517988 0.903360 H 0.933903 -0.606383 1.723129 N -1.699699 -0.168344 -0.163363 O -1.226523 0.489743 -1.047832 O -2.797008 -0.587216 -0.038796 O 1.111382 1.740406 -0.401752 H 0.253576 1.887876 -0.826802 Rotational constants (GHz): 2.5759400 1.1440100 0.9997400 Vibrational harmonic frequencies (cm-1): i415.1243 42.2072 55.1716 100.3821 124.6610 167.4134 228.8026 289.8304 315.6622 326.3773 419.9295 533.6624 624.6774 638.9798 762.4554 805.4338 881.9339 908.2736 952.0262 1063.9129 1150.7970 1178.3594 1247.4906 1365.4882 1420.9123 1440.4146 1483.3089 1626.4866 1788.8849 2946.9052 3047.0361 3201.3749 3779.2612 Zero-point correction (Hartree): 0.079550 2-ONO2-2-OOH-1-ethoxyl_ts1.tmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38775151 Electronic state : 2-A Cartesian coordinates (Angs): C -1.270212 1.516737 0.166789 C -0.346011 -0.338136 0.649726 O -2.438161 1.146496 -0.012076 H -0.976549 1.985926 1.118168 H -0.601901 1.684395 -0.684679 O -0.692726 -1.116896 -0.392439 O 0.994151 -0.321612 0.917872 H -0.900771 -0.492822 1.568157 N 1.876708 0.100478 -0.138546 O 1.373209 0.494893 -1.138116 O 3.006915 -0.018065 0.178214 O -2.050806 -1.475580 -0.238973 H -2.501059 -0.626344 -0.446762 Rotational constants (GHz): 3.0432300 1.0374200 0.9074100 Vibrational harmonic frequencies (cm-1): i253.8924 55.2537 73.9085 120.7206 152.5084 195.0490 230.6365 334.9346 383.4066 430.4910 449.8818 551.7393 613.2281 633.5758 758.2185 798.7651 848.9048 980.2679 1064.2635 1135.7958 1155.5342 1233.4189 1251.0572 1344.4631 1424.8166 1478.5140 1521.3748 1628.6578 1821.3295 2976.6871 3086.1803 3186.4135 3488.3164 Zero-point correction (Hartree): 0.080666 2-ONO2-2-OOH-1-ethoxyl_ts1.tmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37889940 Electronic state : 2-A Cartesian coordinates (Angs): C 1.759544 -0.959760 -0.353009 C 0.596041 0.317818 0.780008 O 2.890032 -0.657592 0.042171 H 1.251965 -1.860241 0.027388 H 1.369092 -0.564167 -1.302192 O 0.691385 1.546386 0.226252 O -0.675377 -0.109376 1.089731 H 1.217927 0.275591 1.664579 N -1.514443 -0.548833 0.000570 O -0.987275 -1.159096 -0.866742 O -2.647459 -0.270985 0.185108 O -0.126459 1.574924 -0.939919 H -0.530176 2.448219 -0.848572 Rotational constants (GHz): 2.5971900 1.2154000 1.0328400 Vibrational harmonic frequencies (cm-1): i373.2338 49.3818 96.3249 123.9787 166.6109 180.0656 202.5621 220.0523 285.6534 352.3982 452.7541 554.6019 611.5322 664.1514 764.0513 812.9834 862.1334 957.0765 969.8506 1101.4299 1149.2730 1181.6656 1249.5715 1348.9633 1412.8563 1460.4684 1469.1923 1606.5903 1821.1268 2954.4922 3039.0790 3218.0003 3823.3978 Zero-point correction (Hartree): 0.080106 2-ONO2-2-OOH-1-ethoxyl_ts1.tmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37905283 Electronic state : 2-A Cartesian coordinates (Angs): C 1.738440 -1.003909 -0.327159 C 0.583142 0.300812 0.795076 O 2.874285 -0.698448 0.043463 H 1.219589 -1.883488 0.086816 H 1.343838 -0.648314 -1.291222 O 0.719685 1.537079 0.260279 O -0.697917 -0.102804 1.081347 H 1.189736 0.232974 1.689437 N -1.537772 -0.516634 -0.018619 O -2.671949 -0.271170 0.186081 O -1.004401 -1.083217 -0.914218 O -0.145394 1.672307 -0.854037 H 0.487286 1.703866 -1.585526 Rotational constants (GHz): 2.5826600 1.2074400 1.0280900 Vibrational harmonic frequencies (cm-1): i353.7412 41.1745 81.1205 132.7016 155.4491 191.1417 203.4851 230.7296 282.9329 346.6523 450.4748 551.1787 617.5515 658.8731 770.2914 814.4408 857.6777 962.3798 974.5975 1106.7971 1146.5685 1184.0032 1245.8805 1357.6087 1410.7780 1439.2330 1470.2206 1615.9597 1824.4946 2949.9540 3026.4454 3211.2542 3796.6728 Zero-point correction (Hartree): 0.079984 2-ONO2-2-OOH-1-ethoxyl_ts1.tpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38942172 Electronic state : 2-A Cartesian coordinates (Angs): C -1.010887 1.493179 -0.277446 C -0.334851 -0.232145 0.715143 O -2.227560 1.289378 -0.381897 H -0.624698 2.183463 0.484543 H -0.337751 1.290203 -1.124996 O -1.384988 -1.040878 0.779682 O 0.686392 -0.759959 -0.062564 H -0.044774 0.145325 1.688664 N 1.864402 0.003066 -0.057305 O 1.858193 1.001209 0.603668 O 2.714753 -0.469639 -0.728668 O -1.849663 -1.354483 -0.527931 H -2.346188 -0.531679 -0.731568 Rotational constants (GHz): 2.8216500 1.1068100 0.9190800 Vibrational harmonic frequencies (cm-1): i269.9105 59.8272 88.7373 91.8590 161.8762 221.8267 279.1158 291.5586 338.2165 414.1692 580.3549 590.1719 616.9864 680.9094 792.8939 802.3796 912.8265 930.9751 1011.0750 1120.6430 1149.2680 1237.3960 1245.5149 1354.6127 1425.2509 1465.3714 1497.5928 1619.2161 1790.2828 2964.0048 3050.9394 3193.7101 3517.4780 Zero-point correction (Hartree): 0.080868 2-ONO2-2-OOH-1-ethoxyl_ts1.tpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.37942446 Electronic state : 2-A Cartesian coordinates (Angs): C 1.352038 -1.576907 -0.521817 C 0.525615 0.213019 0.169951 O 2.299998 -1.781899 0.230717 H 0.388607 -2.092493 -0.367396 H 1.503239 -1.130447 -1.518582 O 1.436371 1.092331 -0.255879 O -0.659868 0.377454 -0.529153 H 0.432829 0.013135 1.229087 N -1.811184 -0.200965 0.056245 O -1.653465 -0.828841 1.057267 O -2.788583 0.028018 -0.569386 O 1.156410 2.355942 0.403730 H 0.760800 2.855850 -0.323994 Rotational constants (GHz): 1.9697100 1.1803200 0.8350300 Vibrational harmonic frequencies (cm-1): i401.9440 48.5244 56.7256 78.5346 90.7478 151.4953 220.1701 230.6334 286.2474 315.9313 416.3149 540.1113 609.7145 627.1596 777.1274 800.5533 834.0622 897.8960 914.6575 1108.9014 1150.3051 1213.8045 1247.3137 1343.5884 1378.2782 1414.2530 1481.6098 1630.0478 1798.5536 2935.4928 3008.7416 3217.3314 3804.7399 Zero-point correction (Hartree): 0.078892 2-ONO2-2-OOH-1-ethoxyl_ts1.tptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38939825 Electronic state : 2-A Cartesian coordinates (Angs): C -1.094764 1.514204 -0.420391 C -0.294861 -0.424532 0.207524 O -2.292077 1.399975 -0.160365 H -0.428239 2.092936 0.234581 H -0.712839 1.286493 -1.427762 O -1.209895 -1.241289 -0.335323 O 0.891769 -0.672422 -0.441495 H -0.280150 -0.317163 1.286673 N 1.999569 0.024329 0.083020 O 2.992460 -0.198992 -0.518238 O 1.796480 0.722431 1.030007 O -2.364257 -1.189372 0.476560 H -2.753854 -0.333244 0.193396 Rotational constants (GHz): 3.0165700 0.9702500 0.8218500 Vibrational harmonic frequencies (cm-1): i241.0971 51.0021 67.1597 87.5577 168.1577 200.4320 231.4999 296.1295 333.4657 388.6836 439.9585 573.6928 621.2329 680.2316 756.0572 792.7478 911.9717 960.4572 1069.9583 1132.6251 1168.7783 1252.1832 1255.4411 1341.8979 1409.7031 1489.7295 1514.6306 1656.8782 1798.4956 2965.9692 3048.8154 3177.5677 3522.0171 Zero-point correction (Hartree): 0.080568 2-ONO2-2-OOH-1-ethoxyl_ts1.ttmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -583.62863832 E(CCSD/Aug-CC-pVTZ) (Hartree): -583.52881761 T1 diagnostic: 0.025107 E(MP2/Aug-CC-pVTZ) (Hartree): -583.52489993 E(MP3/Aug-CC-pVTZ) (Hartree): -583.50226227 E(PMP2/Aug-CC-pVTZ) (Hartree): -583.53764073 E(PMP3/Aug-CC-pVTZ) (Hartree): -583.51101610 E(PUHF/Aug-CC-pVTZ) (Hartree): -581.55279703 E(UHF/Aug-CC-pVTZ) (Hartree): -581.53728317 E(UM062X/Aug-CC-pVTZ) (Hartree): -584.39329565 Electronic state : 2-A Cartesian coordinates (Angs): C 1.826872 -1.415841 0.109553 C 0.297337 -0.004500 0.214136 O 2.843979 -0.719320 0.228191 H 1.449330 -2.003370 0.959309 H 1.476470 -1.731587 -0.883278 O 0.704646 0.912255 -0.682414 O -0.763440 -0.705522 -0.225364 H 0.359279 0.284060 1.257501 N -2.082295 -0.062729 0.068296 O -2.034128 0.929417 0.710610 O -2.969743 -0.679815 -0.391611 O 1.727175 1.683376 -0.094339 H 2.477817 1.048918 -0.114320 Rotational constants (GHz): 3.3199500 0.9399400 0.7869100 Vibrational harmonic frequencies (cm-1): i271.5961 64.8343 72.9299 98.9733 136.4215 201.2531 253.3845 341.3936 387.6451 394.2715 425.1925 551.1687 554.0058 663.5691 701.8061 768.7550 792.3777 931.5093 1062.2192 1156.6786 1198.5170 1239.3968 1249.7801 1349.0952 1431.8361 1474.0442 1512.2801 1624.9362 1845.6743 2971.2639 3052.3548 3186.6301 3507.2436 Zero-point correction (Hartree): 0.080195 2-ONO2-2-OOH-1-ethoxyl_ts1.ttmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38969448 Electronic state : 2-A Cartesian coordinates (Angs): C 1.880811 -1.283301 0.051772 C 0.323348 -0.060875 0.573182 O 2.859079 -0.515645 0.078511 H 1.713666 -1.987171 0.879712 H 1.409858 -1.546958 -0.904133 O 0.771972 1.190599 0.452653 O -0.590124 -0.507446 -0.342044 H 0.122366 -0.287468 1.613431 N -1.973638 -0.153997 -0.025439 O -2.149185 0.404148 1.007510 O -2.715121 -0.503879 -0.870165 O 1.227000 1.426030 -0.869491 H 2.115656 1.014181 -0.816446 Rotational constants (GHz): 3.3168500 0.9648400 0.8910700 Vibrational harmonic frequencies (cm-1): i326.3006 40.9461 63.7462 75.3474 164.4098 193.2267 252.6140 305.4086 322.9425 459.9305 552.4374 569.6061 626.9672 666.0676 748.0670 790.8043 812.1565 918.8395 976.7047 1132.9580 1156.5500 1225.5359 1242.3715 1367.3520 1439.4717 1460.9836 1491.3392 1602.5951 1825.9013 2974.0207 3059.3122 3203.2805 3543.9221 Zero-point correction (Hartree): 0.080341 2-ONO2-2-OOH-1-ethoxyl_ts1.ttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -584.38190594 Electronic state : 2-A Cartesian coordinates (Angs): C -1.881636 -1.433059 0.028452 C -0.383794 -0.033027 -0.172529 O -2.892240 -0.838604 -0.350718 H -1.358470 -2.139447 -0.637312 H -1.662712 -1.546700 1.102407 O -0.627595 0.967217 0.704180 O 0.678934 -0.773703 0.225816 H -0.492377 0.220639 -1.219767 N 1.983208 -0.156567 -0.088580 O 2.880481 -0.793244 0.327051 O 1.940377 0.857908 -0.704403 O -1.466523 1.914358 0.072152 H -0.883777 2.686534 0.046572 Rotational constants (GHz): 2.8137500 1.0032200 0.7955400 Vibrational harmonic frequencies (cm-1): i370.0599 44.1904 67.0704 77.2160 104.3029 117.1455 204.8198 221.6796 301.9221 380.1663 410.5698 445.7999 550.8193 655.0971 707.1059 777.5849 797.3076 915.9593 1058.2805 1148.7377 1185.1335 1225.0669 1243.3821 1344.2374 1428.9317 1445.6544 1473.9768 1620.1791 1829.3136 2939.9887 3012.9394 3199.1168 3794.3760 Zero-point correction (Hartree): 0.079116 ################################################################################# 2-ONO2-2-OOCH3-1-ethoxy (beta -OOCH3) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 2-ONO2-2-OOCH3-1-ethoxyl.mtmpp 3.943e+42 0.00 0.00 3.943e+42 31.6 2-ONO2-2-OOCH3-1-ethoxyl.tttpt 5.328e+42 0.29 0.29 3.267e+42 26.1 2-ONO2-2-OOCH3-1-ethoxyl.ttmpp 4.482e+42 0.70 0.70 1.368e+42 10.9 2-ONO2-2-OOCH3-1-ethoxyl.mpttm 5.351e+42 0.84 0.84 1.286e+42 10.3 2-ONO2-2-OOCH3-1-ethoxyl.ttttp 5.531e+42 1.33 1.33 5.903e+41 4.72 2-ONO2-2-OOCH3-1-ethoxyl.ttmtm 5.620e+42 1.35 1.35 5.741e+41 4.59 2-ONO2-2-OOCH3-1-ethoxyl.mpmtm 4.484e+42 1.61 1.61 2.969e+41 2.38 2-ONO2-2-OOCH3-1-ethoxyl.mpttp 2.893e+42 1.36 1.36 2.887e+41 2.31 2-ONO2-2-OOCH3-1-ethoxyl.tpmtp 6.016e+42 2.15 2.15 1.598e+41 1.28 2-ONO2-2-OOCH3-1-ethoxyl.tmttm 3.319e+42 1.90 1.90 1.332e+41 1.07 2-ONO2-2-OOCH3-1-ethoxyl.ptmtm 4.099e+42 2.03 2.03 1.320e+41 1.06 2-ONO2-2-OOCH3-1-ethoxyl.tptpp 5.296e+42 2.39 2.39 9.291e+40 0.743 2-ONO2-2-OOCH3-1-ethoxyl.pttpp 4.130e+42 2.27 2.27 8.968e+40 0.718 2-ONO2-2-OOCH3-1-ethoxyl.tmptp 4.384e+42 2.50 2.50 6.404e+40 0.512 2-ONO2-2-OOCH3-1-ethoxyl.ppmtm 3.586e+42 2.44 2.44 5.806e+40 0.465 2-ONO2-2-OOCH3-1-ethoxyl.mmmmt 3.952e+42 2.50 2.50 5.763e+40 0.461 2-ONO2-2-OOCH3-1-ethoxyl.tptpt 3.228e+42 2.61 2.61 3.907e+40 0.313 2-ONO2-2-OOCH3-1-ethoxyl.pptpp 6.311e+42 3.36 3.36 2.166e+40 0.173 2-ONO2-2-OOCH3-1-ethoxyl.ptttp 2.913e+42 3.24 3.24 1.220e+40 0.0976 2-ONO2-2-OOCH3-1-ethoxyl.pttpt 4.502e+42 3.78 3.78 7.576e+39 0.0606 2-ONO2-2-OOCH3-1-ethoxyl.mpppp 3.598e+42 4.05 4.05 3.871e+39 0.031 2-ONO2-2-OOCH3-1-ethoxyl.ptmmm 3.644e+42 4.09 4.09 3.623e+39 0.029 2-ONO2-2-OOCH3-1-ethoxyl.ppmpt 9.811e+42 4.88 4.88 2.607e+39 0.0209 2-ONO2-2-OOCH3-1-ethoxyl.pttmt 4.262e+42 4.44 4.44 2.369e+39 0.019 2-ONO2-2-OOCH3-1-ethoxyl.tmtpt 5.046e+42 5.03 5.03 1.041e+39 0.00833 2-ONO2-2-OOCH3-1-ethoxyl.tmppt 1.685e+42 4.64 4.64 6.638e+38 0.00531 2-ONO2-2-OOCH3-1-ethoxyl.mmmpp 2.980e+42 5.19 5.19 4.691e+38 0.00375 2-ONO2-2-OOCH3-1-ethoxyl.pmptm 3.283e+42 5.46 5.46 3.262e+38 0.00261 2-ONO2-2-OOCH3-1-ethoxyl.mttpp 3.976e+42 5.85 5.85 2.037e+38 0.00163 2-ONO2-2-OOCH3-1-ethoxyl.mmtpt 2.231e+42 5.62 5.62 1.683e+38 0.00135 2-ONO2-2-OOCH3-1-ethoxyl.pmmmp 1.601e+43 7.46 7.46 5.373e+37 0.00043 2-ONO2-2-OOCH3-1-ethoxyl.mtmmm 3.691e+42 6.81 6.81 3.765e+37 0.000301 2-ONO2-2-OOCH3-1-ethoxyl.tmtmt 4.883e+42 6.99 6.99 3.653e+37 0.000292 2-ONO2-2-OOCH3-1-ethoxyl.mtttp 2.815e+42 6.94 6.94 2.298e+37 0.000184 2-ONO2-2-OOCH3-1-ethoxyl.tmttp 5.093e+42 7.63 7.63 1.293e+37 0.000103 2-ONO2-2-OOCH3-1-ethoxyl.tptmt 3.883e+42 7.61 7.61 1.018e+37 8.15e-05 2-ONO2-2-OOCH3-1-ethoxyl.mpmmm 7.437e+42 8.35 8.35 5.559e+36 4.45e-05 2-ONO2-2-OOCH3-1-ethoxyl.pmtmt 2.136e+42 8.31 8.31 1.709e+36 1.37e-05 2-ONO2-2-OOCH3-1-ethoxyl.pmmpt 1.240e+42 8.20 8.20 1.201e+36 9.61e-06 2-ONO2-2-OOCH3-1-ethoxyl.pmtmm 9.023e+42 10.16 10.16 3.168e+35 2.53e-06 2-ONO2-2-OOCH3-1-ethoxyl.pmtpt 3.639e+42 9.86 9.86 2.130e+35 1.7e-06 2-ONO2-2-OOCH3-1-ethoxyl.pmppt 9.925e+41 9.11 9.11 2.078e+35 1.66e-06 2-ONO2-2-OOCH3-1-ethoxyl.tmpmm 2.485e+42 12.08 12.08 3.419e+33 2.74e-08 Total 1.250e+43 100 2-ONO2-2-OOCH3-1-ethoxyl.mmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71093800 Electronic state : 2-A Cartesian coordinates (Angs): C -1.171391 1.651985 0.229040 C -0.003878 0.910441 -0.440180 O -2.397615 1.269276 -0.204765 H -1.142132 1.497060 1.316675 H -1.035683 2.732269 0.084693 O 1.059554 0.962964 0.436855 O -0.302759 -0.418895 -0.881699 H 0.263759 1.369859 -1.391417 N -0.806501 -1.307802 0.064003 O -0.967150 -0.909881 1.181014 O -0.999394 -2.389805 -0.385517 O 2.250199 0.700917 -0.301012 C 2.778803 -0.516184 0.192423 H 2.115140 -1.352027 -0.031872 H 2.959142 -0.447456 1.264433 H 3.721388 -0.639159 -0.337237 Rotational constants (GHz): 1.7420500 1.1947600 0.8274800 Vibrational harmonic frequencies (cm-1): 40.4274 70.1884 81.0896 89.3900 156.6733 181.8628 237.3736 283.9145 314.2725 395.6790 464.3994 497.5571 603.0400 619.8770 676.7699 816.7163 832.1861 907.9090 932.8925 956.4267 1090.0640 1094.7429 1129.1465 1143.7861 1183.6980 1210.9325 1250.9044 1336.1771 1375.2472 1388.1259 1399.6055 1441.7979 1460.6109 1482.7629 1514.0674 1772.6007 2997.3748 3026.5349 3060.0713 3121.0868 3138.2801 3162.9460 Zero-point correction (Hartree): 0.111492 2-ONO2-2-OOCH3-1-ethoxyl.mmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70665415 Electronic state : 2-A Cartesian coordinates (Angs): C 0.290746 1.734494 -0.413290 C -0.120481 0.877390 0.790530 O 1.631878 1.836349 -0.575183 H -0.101504 1.295566 -1.341326 H -0.190275 2.716933 -0.320952 O -1.473575 0.591503 0.834788 O 0.723279 -0.259155 1.041575 H 0.043412 1.434266 1.713250 N 1.177483 -1.028315 -0.025755 O 0.618054 -0.919412 -1.078822 O 2.074256 -1.742868 0.278401 O -1.949909 0.175922 -0.442793 C -2.404916 -1.154890 -0.292380 H -3.196140 -1.204417 0.454908 H -1.585738 -1.822517 -0.026578 H -2.796086 -1.422285 -1.271909 Rotational constants (GHz): 1.7391000 1.2425200 0.9201300 Vibrational harmonic frequencies (cm-1): 45.7708 53.9344 95.9212 126.8762 138.0048 185.0842 240.5306 282.7505 311.0037 364.0984 473.2319 513.4014 599.3271 662.4808 717.3252 810.1818 859.7192 874.4358 925.5037 945.4790 1071.5523 1091.3256 1120.4482 1161.1954 1181.5351 1194.1036 1235.6392 1339.6670 1367.6252 1376.6876 1393.7760 1435.4001 1461.9047 1476.4049 1511.1148 1772.2971 2997.8218 3032.7285 3063.5930 3120.3166 3141.1589 3163.5255 Zero-point correction (Hartree): 0.111482 2-ONO2-2-OOCH3-1-ethoxyl.mmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70601209 Electronic state : 2-A Cartesian coordinates (Angs): C -1.618689 -0.971242 -0.396583 C -0.595360 -0.777658 0.724499 O -2.766388 -0.261771 -0.219381 H -1.193156 -0.786542 -1.386459 H -1.892383 -2.038409 -0.392096 O 0.561302 -1.519969 0.510396 O -0.270474 0.566354 1.079305 H -0.998948 -1.161560 1.661029 N 0.087353 1.443277 0.040615 O 1.039096 2.105745 0.304780 O -0.613254 1.475603 -0.923127 O 1.172674 -0.989042 -0.668566 C 2.529898 -0.758913 -0.330570 H 3.016023 -1.694758 -0.057376 H 2.605981 -0.033541 0.479011 H 2.972269 -0.356618 -1.239748 Rotational constants (GHz): 1.7416000 1.3322400 0.9263700 Vibrational harmonic frequencies (cm-1): 54.1951 70.3837 93.6974 113.5651 131.0578 192.2130 232.7131 292.6791 313.7254 368.1556 464.7431 518.7224 576.4405 648.7748 709.4996 754.4100 855.5856 887.5063 918.0497 944.3966 1071.6041 1094.0226 1111.5026 1157.8342 1192.0873 1210.1691 1241.4453 1329.3230 1368.5438 1387.2798 1421.3229 1437.3407 1462.2069 1475.7643 1520.4343 1773.4863 2983.3602 3064.3301 3073.5452 3130.4767 3145.6972 3165.2781 Zero-point correction (Hartree): 0.111534 2-ONO2-2-OOCH3-1-ethoxyl.mpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70163336 Electronic state : 2-A Cartesian coordinates (Angs): C -0.097561 1.452009 -0.645014 C -0.252697 0.037296 -0.076619 O 0.195568 2.404159 0.281221 H 0.604546 1.458872 -1.489203 H -1.078364 1.745570 -1.055016 O -1.322420 -0.656791 -0.670688 O 0.821535 -0.831188 -0.453241 H -0.355374 0.072535 1.009681 N 2.029075 -0.536890 0.156402 O 2.045923 0.392643 0.913177 O 2.905274 -1.268904 -0.167905 O -2.491054 -0.005661 -0.192582 C -3.111054 -0.901658 0.712128 H -2.460129 -1.110920 1.562419 H -3.380199 -1.827101 0.205428 H -4.004751 -0.380675 1.049041 Rotational constants (GHz): 2.1697600 0.8486400 0.6846700 Vibrational harmonic frequencies (cm-1): 45.4273 56.5082 71.0328 89.8666 119.0491 162.5663 230.3533 298.3692 326.9095 373.5374 426.9220 458.0425 569.4214 667.5010 760.1668 813.1406 835.1678 943.8887 1001.3720 1041.3462 1068.5747 1102.5410 1114.3226 1179.2953 1192.2431 1202.9308 1236.9867 1315.3588 1352.5836 1371.8245 1401.3597 1427.7888 1461.7223 1479.0136 1517.0550 1768.7943 2970.9149 3031.6619 3057.9343 3102.0228 3136.0129 3165.5918 Zero-point correction (Hartree): 0.111510 2-ONO2-2-OOCH3-1-ethoxyl.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71219279 Electronic state : 2-A Cartesian coordinates (Angs): C -0.132052 1.897451 0.518187 C 0.220839 0.567375 -0.129797 O 0.419492 2.965748 -0.118870 H -1.224246 2.031981 0.495806 H 0.153533 1.889076 1.579424 O 1.535196 0.307795 0.163005 O -0.536893 -0.506639 0.498429 H 0.033013 0.558543 -1.200812 N -1.786323 -0.738481 -0.038160 O -2.201417 0.056416 -0.837823 O -2.308989 -1.717091 0.387315 O 1.964809 -0.747437 -0.694584 C 2.408652 -1.795575 0.147663 H 1.588538 -2.178106 0.754341 H 3.228012 -1.455317 0.780177 H 2.763193 -2.562655 -0.537914 Rotational constants (GHz): 1.4459300 1.1348100 0.6978300 Vibrational harmonic frequencies (cm-1): 59.9519 70.4571 79.2838 100.4507 108.2927 205.3804 232.3632 246.7080 281.1536 406.7309 452.9833 482.0785 528.9614 645.3019 691.3221 776.6296 821.6366 954.6781 966.1640 1013.4910 1029.7412 1100.1909 1105.4109 1165.7328 1187.5662 1219.9685 1282.0147 1324.5180 1358.5464 1376.8623 1414.3464 1424.1512 1460.1806 1479.0064 1520.2206 1757.3300 2989.7607 3026.8908 3062.7142 3142.0931 3148.5274 3163.4314 Zero-point correction (Hartree): 0.111319 2-ONO2-2-OOCH3-1-ethoxyl.mpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70871908 Electronic state : 2-A Cartesian coordinates (Angs): C 0.065408 1.555725 -0.559704 C -0.165353 0.500844 0.532772 O 0.915687 2.549700 -0.185446 H 0.372345 1.094201 -1.506119 H -0.896549 2.050625 -0.768476 O -1.485401 0.309892 0.873105 O 0.300943 -0.813292 0.116484 H 0.343065 0.792360 1.450492 N 1.669022 -0.923918 0.004649 O 2.319872 0.050232 0.268937 O 2.031569 -2.000283 -0.346916 O -2.216624 0.109407 -0.338951 C -2.816566 -1.170390 -0.239059 H -3.472293 -1.214368 0.629695 H -2.057823 -1.949912 -0.188222 H -3.401188 -1.267811 -1.151686 Rotational constants (GHz): 1.7696200 1.0590800 0.7242100 Vibrational harmonic frequencies (cm-1): 58.4782 75.8497 78.0655 99.1287 117.1597 178.1143 224.5260 281.9525 335.5492 389.3763 431.7751 484.6290 584.5182 687.6953 785.6014 815.7281 826.4438 908.9440 973.3027 1009.5590 1062.8679 1089.4204 1111.4621 1161.5792 1187.4026 1216.6565 1233.0400 1310.2389 1359.1215 1377.8986 1409.1803 1421.0988 1461.7424 1478.0739 1518.7358 1756.7911 2982.2268 3039.2352 3065.8660 3143.6792 3147.2558 3165.1135 Zero-point correction (Hartree): 0.111733 2-ONO2-2-OOCH3-1-ethoxyl.mpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71330805 Electronic state : 2-A Cartesian coordinates (Angs): C 2.194632 0.696516 -0.250837 C 0.786896 0.410316 0.252559 O 3.054469 -0.339447 -0.056109 H 2.169070 0.937397 -1.324077 H 2.590120 1.594340 0.243925 O 0.064942 1.584829 0.104418 O 0.245881 -0.595680 -0.597944 H 0.779284 0.054199 1.280016 N -0.660464 -1.483417 0.007011 O -1.400657 -1.975022 -0.782462 O -0.566901 -1.665858 1.180395 O -1.228634 1.338014 0.650363 C -2.157290 1.579506 -0.392529 H -2.000799 0.886709 -1.219855 H -2.082719 2.610141 -0.737982 H -3.129925 1.408418 0.064446 Rotational constants (GHz): 1.5901700 1.1965300 0.7983600 Vibrational harmonic frequencies (cm-1): 41.3498 71.1999 81.2890 91.2401 132.1559 162.1760 237.0121 239.1992 333.9036 383.4044 468.0435 503.7769 550.6795 624.9478 636.7814 769.6654 811.0854 921.5099 956.2141 977.4575 1092.0243 1105.1008 1118.4325 1155.4702 1191.5172 1216.8030 1246.4358 1321.9849 1370.8898 1376.5745 1422.1395 1433.0091 1460.7587 1478.4191 1522.8103 1782.0650 2991.4113 3024.7810 3059.6971 3138.3194 3153.7486 3163.6910 Zero-point correction (Hartree): 0.111218 2-ONO2-2-OOCH3-1-ethoxyl.mpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71259122 Electronic state : 2-A Cartesian coordinates (Angs): C 2.146845 0.725435 -0.154977 C 0.663575 0.439246 0.040768 O 2.950852 -0.044632 0.626357 H 2.420933 0.569612 -1.208892 H 2.351100 1.785808 0.048657 O -0.018244 1.418118 -0.675075 O 0.429596 -0.843215 -0.518081 H 0.390580 0.426362 1.093758 N -0.611735 -1.585525 0.061041 O -0.899180 -2.533753 -0.588570 O -1.051889 -1.217314 1.109445 O -1.410612 1.155091 -0.573028 C -1.920690 1.924085 0.499206 H -1.741910 2.984743 0.327262 H -1.492496 1.608778 1.452558 H -2.988631 1.716415 0.501000 Rotational constants (GHz): 1.4320300 1.2680900 0.7918200 Vibrational harmonic frequencies (cm-1): 52.4796 75.4271 86.6452 116.1934 147.5231 174.9063 232.0515 248.6682 331.9338 409.9402 432.7186 517.8222 548.1847 611.2987 656.3813 767.9930 812.7518 924.2644 955.2909 988.3322 1089.4474 1102.9508 1119.9484 1150.1610 1186.0825 1218.4468 1228.4788 1321.0726 1373.6501 1379.1978 1418.9265 1436.6696 1458.2917 1485.2357 1511.0035 1784.0765 2992.1442 3025.5129 3054.6244 3130.4427 3147.9738 3163.2374 Zero-point correction (Hartree): 0.111330 2-ONO2-2-OOCH3-1-ethoxyl.mtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70644899 Electronic state : 2-A Cartesian coordinates (Angs): C -0.659160 2.035729 -0.218498 C -0.245957 0.572687 0.016703 O -0.048288 2.794848 0.743583 H -0.319973 2.303681 -1.224758 H -1.751057 2.050412 -0.149935 O -0.977130 -0.274860 -0.830526 O 1.097809 0.474232 -0.386634 H -0.377177 0.278446 1.055749 N 1.759668 -0.685050 0.059181 O 1.186093 -1.381325 0.842820 O 2.836905 -0.799698 -0.417510 O -2.214239 -0.528107 -0.181749 C -2.161941 -1.865629 0.287861 H -1.361467 -1.991742 1.017136 H -2.024964 -2.553189 -0.545583 H -3.129894 -2.029692 0.756856 Rotational constants (GHz): 1.4719100 1.1686600 0.7327000 Vibrational harmonic frequencies (cm-1): 57.1612 68.7582 79.0102 98.7463 125.9988 216.0686 230.3933 237.4624 322.5024 405.7176 447.0883 486.0022 557.5058 669.3070 745.8506 815.4439 911.0154 952.6356 984.8081 1056.4112 1088.4612 1108.7039 1159.5436 1189.0796 1223.5785 1233.8181 1308.9126 1344.6439 1373.2436 1421.1002 1460.2107 1476.7461 1504.9483 1519.3860 1658.2448 1791.8464 3027.3608 3063.6733 3105.6758 3142.3618 3143.6064 3165.4360 Zero-point correction (Hartree): 0.113859 2-ONO2-2-OOCH3-1-ethoxyl.mtmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -622.88372001 E(CCSD/Aug-CC-pVTZ) (Hartree): -622.78292562 T1 diagnostic: 0.023735 E(MP2/Aug-CC-pVTZ) (Hartree): -622.75486453 E(MP3/Aug-CC-pVTZ) (Hartree): -622.75954250 E(PMP2/Aug-CC-pVTZ) (Hartree): -622.76354861 E(PMP3/Aug-CC-pVTZ) (Hartree): -622.76591891 E(PUHF/Aug-CC-pVTZ) (Hartree): -620.64262324 E(UHF/Aug-CC-pVTZ) (Hartree): -620.63270807 E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71489696 Electronic state : 2-A Cartesian coordinates (Angs): C 1.876873 -0.917585 -0.194620 C 0.599005 -0.427757 0.478521 O 1.907495 -2.267132 -0.362669 H 1.989012 -0.455484 -1.186107 H 2.745976 -0.580004 0.386049 O 0.681983 0.869607 0.960554 O -0.414092 -0.546468 -0.518524 H 0.350757 -1.037266 1.344331 N -1.726410 -0.531463 -0.031077 O -1.882556 -0.633301 1.148187 O -2.531480 -0.419913 -0.897474 O 1.177730 1.695813 -0.092948 C 0.148832 2.617168 -0.405347 H -0.136065 3.182078 0.481246 H -0.716557 2.108786 -0.831717 H 0.590849 3.282317 -1.144596 Rotational constants (GHz): 1.4620700 1.2123700 0.8014600 Vibrational harmonic frequencies (cm-1): 51.0579 64.9175 86.2082 96.9293 135.3336 193.3450 232.5318 240.3469 310.3452 374.9338 488.2233 510.4864 578.9945 652.3622 738.3439 773.8552 823.1520 905.7155 926.4768 997.5442 1076.3162 1094.8442 1105.9476 1154.6999 1184.4957 1208.6032 1237.4222 1320.3937 1360.6642 1374.8199 1410.3434 1434.1098 1462.7320 1482.7215 1515.4476 1779.4362 2996.1715 3030.1562 3059.9551 3138.9335 3154.7717 3161.7363 Zero-point correction (Hartree): 0.111461 2-ONO2-2-OOCH3-1-ethoxyl.mttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70950459 Electronic state : 2-A Cartesian coordinates (Angs): C 1.881702 -0.944647 -0.252670 C 0.606280 -0.450468 0.452908 O 1.770596 -2.311810 -0.330707 H 1.952704 -0.469552 -1.232455 H 2.711446 -0.643601 0.395251 O 0.716216 0.833784 0.950576 O -0.417036 -0.539884 -0.535812 H 0.365157 -1.069785 1.313081 N -1.723504 -0.489237 -0.027060 O -2.535327 -0.337459 -0.879736 O -1.864393 -0.607758 1.152335 O 1.214092 1.677113 -0.086164 C 0.192666 2.614683 -0.376510 H -0.087101 3.161739 0.522865 H -0.676731 2.124336 -0.815744 H 0.641983 3.292221 -1.099885 Rotational constants (GHz): 1.4667700 1.2349800 0.8100600 Vibrational harmonic frequencies (cm-1): 52.3312 65.2052 82.4140 88.1227 133.2764 199.5544 234.9676 247.0031 313.7188 366.5673 472.1924 514.2229 590.6332 731.5715 752.4159 820.9564 903.2859 922.6929 981.7587 1015.4054 1082.3901 1125.9902 1153.5163 1184.4052 1208.8959 1237.5627 1303.0304 1341.2404 1385.4336 1428.7157 1462.4414 1483.5713 1515.2833 1519.2217 1781.9617 2192.9797 3040.3815 3059.6514 3139.0074 3161.3279 3162.2666 3193.4574 Zero-point correction (Hartree): 0.115392 2-ONO2-2-OOCH3-1-ethoxyl.mtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70683564 Electronic state : 2-A Cartesian coordinates (Angs): C -2.176665 -0.695692 -0.202160 C -0.683768 -0.421251 0.019340 O -2.855481 0.103197 0.686965 H -2.409314 -0.452917 -1.242847 H -2.333458 -1.758887 0.001983 O -0.015733 -1.419287 -0.685661 O -0.414246 0.850576 -0.541399 H -0.423105 -0.415850 1.075005 N 0.633720 1.571946 0.058777 O 0.964682 2.501812 -0.594850 O 1.031965 1.205021 1.124075 O 1.377213 -1.172729 -0.557209 C 1.860535 -1.963271 0.512676 H 1.671421 -3.018774 0.322356 H 1.419972 -1.656344 1.463090 H 2.930621 -1.768301 0.534460 Rotational constants (GHz): 1.4272000 1.2927500 0.8067000 Vibrational harmonic frequencies (cm-1): 53.2074 72.7446 84.1500 115.9547 140.6497 177.8169 237.5854 256.7780 335.0016 386.4249 428.5816 536.6073 565.3872 643.7777 755.7004 810.7875 918.8703 954.7185 973.3597 1052.8978 1088.5042 1126.4022 1145.0436 1186.0908 1217.8955 1228.2370 1308.6089 1352.9281 1384.4882 1432.7165 1458.7309 1485.0109 1511.0661 1525.7866 1784.0486 1826.8155 3035.9964 3055.6034 3132.5985 3133.8984 3154.4586 3164.6427 Zero-point correction (Hartree): 0.114456 2-ONO2-2-OOCH3-1-ethoxyl.pmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70264996 Electronic state : 2-A Cartesian coordinates (Angs): C 0.211885 1.520307 0.181793 C 0.210274 0.302058 -0.761126 O -0.962229 2.201326 0.217714 H 0.508774 1.220804 1.194362 H 0.987658 2.225342 -0.152996 O 1.092522 -0.703436 -0.321123 O -1.043400 -0.303910 -0.965942 H 0.482760 0.598962 -1.775532 N -1.781716 -0.652100 0.175865 O -1.273066 -0.479885 1.242769 O -2.844588 -1.096696 -0.098715 O 2.381868 -0.096652 -0.439761 C 3.168194 -0.686093 0.574875 H 3.218287 -1.766060 0.438069 H 2.767524 -0.450338 1.561160 H 4.156039 -0.247608 0.451097 Rotational constants (GHz): 2.2463900 0.8960400 0.7654100 Vibrational harmonic frequencies (cm-1): 29.6455 46.6519 51.4599 85.2408 115.1160 195.6922 233.1923 278.6054 294.6554 388.0978 432.4011 478.8959 563.9635 617.0568 666.6758 810.7349 841.7979 895.0055 928.2967 991.2109 1101.0664 1111.6914 1133.6193 1175.4825 1187.5740 1198.0636 1261.2095 1329.7667 1369.0568 1379.9273 1416.7347 1437.3329 1460.7992 1474.7731 1520.8612 1789.3776 2987.7318 3033.7326 3059.2901 3099.3463 3134.4401 3164.9670 Zero-point correction (Hartree): 0.111109 2-ONO2-2-OOCH3-1-ethoxyl.pmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70247535 Electronic state : 2-A Cartesian coordinates (Angs): C -0.035640 1.844924 0.333675 C 0.073916 0.934756 -0.892100 O -0.459982 1.212914 1.463789 H 0.900249 2.393550 0.477633 H -0.828355 2.581227 0.123701 O 1.272784 0.253777 -0.981341 O -1.111936 0.141797 -1.045553 H 0.026888 1.527127 -1.806074 N -1.423683 -0.802327 -0.050003 O -0.525046 -1.442958 0.396358 O -2.590434 -0.882989 0.154237 O 1.781474 0.010029 0.334850 C 2.463973 -1.223523 0.256183 H 3.285711 -1.158893 -0.457527 H 1.779027 -2.024528 -0.012893 H 2.853875 -1.379701 1.259920 Rotational constants (GHz): 1.9488400 1.1868300 0.9957200 Vibrational harmonic frequencies (cm-1): 50.1574 90.1400 121.6536 131.1373 158.8088 204.4843 225.3045 271.6776 301.5628 379.1935 405.9311 518.3050 609.4269 682.2840 781.7769 826.0595 883.8354 903.9572 917.0752 951.9259 1053.7041 1085.4150 1111.7321 1158.4649 1186.4042 1234.3310 1237.9588 1345.0957 1367.1613 1393.4157 1397.5545 1438.5289 1458.1068 1474.4772 1518.6741 1783.6806 2976.5494 3066.3953 3069.3769 3118.9279 3147.0562 3171.5537 Zero-point correction (Hartree): 0.112107 2-ONO2-2-OOCH3-1-ethoxyl.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70102053 Electronic state : 2-A Cartesian coordinates (Angs): C -2.043285 -0.118055 0.178615 C -0.766694 -0.401958 0.982550 O -1.974015 -0.273476 -1.171409 H -2.762807 -0.892817 0.491662 H -2.466238 0.848119 0.475338 O -0.078385 -1.540417 0.577655 O 0.137540 0.686463 1.166226 H -1.059988 -0.617237 2.011110 N 0.541294 1.390867 0.013200 O -0.295549 1.660502 -0.789378 O 1.691591 1.686297 0.040827 O 0.600374 -1.225693 -0.638019 C 1.965587 -1.522829 -0.402169 H 2.089462 -2.579487 -0.166891 H 2.365302 -0.899959 0.398322 H 2.459122 -1.287047 -1.343127 Rotational constants (GHz): 1.6259900 1.4715100 1.0465000 Vibrational harmonic frequencies (cm-1): 68.6625 94.6879 103.0771 138.2364 140.8812 197.5673 230.4947 279.9515 310.2999 353.6241 459.6267 541.0043 597.9386 690.0614 793.5560 820.5288 870.9435 905.7745 913.4612 972.6186 1025.9139 1082.0804 1117.3531 1177.7174 1191.2981 1225.5554 1237.9477 1347.1263 1365.0929 1390.7289 1402.2107 1425.1267 1460.4055 1475.2289 1518.3784 1782.1392 2973.4237 3051.8019 3060.2024 3110.5352 3139.6118 3162.6099 Zero-point correction (Hartree): 0.112098 2-ONO2-2-OOCH3-1-ethoxyl.pmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70665777 Electronic state : 2-A Cartesian coordinates (Angs): C -1.601470 -1.292190 0.447275 C -0.192839 -0.759795 0.746232 O -1.924899 -1.464632 -0.862912 H -1.656489 -2.307703 0.870959 H -2.339568 -0.688064 0.987949 O 0.656647 -1.145244 -0.262440 O -0.111394 0.657821 1.007369 H 0.151313 -1.135964 1.710361 N -0.527227 1.506299 -0.016546 O -1.183533 1.035849 -0.896817 O -0.164040 2.627819 0.141157 O 1.987517 -1.021659 0.236090 C 2.629901 -0.036787 -0.552156 H 2.189905 0.947892 -0.387713 H 2.587683 -0.305613 -1.606735 H 3.661795 -0.041640 -0.206670 Rotational constants (GHz): 1.5068700 1.3720300 0.8750500 Vibrational harmonic frequencies (cm-1): 43.1153 71.8172 80.6487 122.3610 141.1065 184.8760 213.4467 247.9041 331.7605 355.8722 468.2431 531.4428 614.4487 666.5376 758.3449 815.3485 866.0494 917.6762 943.3662 972.1862 1029.5831 1099.7972 1123.8940 1182.8456 1189.2757 1216.9453 1247.8591 1355.6731 1382.6519 1392.1230 1398.1970 1434.6106 1460.0132 1484.3078 1514.6731 1770.5623 2981.9102 3046.0046 3058.2878 3110.9915 3137.1934 3163.2870 Zero-point correction (Hartree): 0.111920 2-ONO2-2-OOCH3-1-ethoxyl.pmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.69890418 Electronic state : 2-A Cartesian coordinates (Angs): C -0.100097 1.537000 0.741378 C -0.246927 0.003747 0.723761 O -0.119838 2.159147 -0.466083 H -0.989360 1.935211 1.255507 H 0.766510 1.815783 1.354705 O -0.938715 -0.475015 -0.396378 O 0.959169 -0.734328 0.808292 H -0.753523 -0.315495 1.638115 N 1.944733 -0.471220 -0.159112 O 2.868635 -1.209106 -0.064379 O 1.749798 0.426791 -0.917579 O -2.264391 0.019650 -0.241743 C -3.101488 -1.119467 -0.193220 H -2.863625 -1.743839 0.669529 H -3.009713 -1.697461 -1.111917 H -4.109606 -0.720460 -0.100693 Rotational constants (GHz): 2.2447400 0.9200200 0.7540900 Vibrational harmonic frequencies (cm-1): 33.4588 55.8643 64.1407 93.9488 118.5589 196.4640 216.8711 260.2264 322.0651 371.7843 416.2308 491.6863 642.2159 678.5004 776.1126 812.3557 827.1410 907.7924 961.5837 990.6621 1082.5768 1105.7971 1124.3258 1181.9375 1192.4999 1224.8828 1246.6346 1336.4388 1376.5001 1389.3842 1399.5768 1429.3796 1460.7459 1477.9058 1518.0759 1788.8014 2979.1751 3032.1637 3055.4418 3080.5015 3132.5016 3163.1450 Zero-point correction (Hartree): 0.111667 2-ONO2-2-OOCH3-1-ethoxyl.pmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70223973 Electronic state : 2-A Cartesian coordinates (Angs): C -0.332226 1.414809 0.754073 C -0.080853 -0.090224 0.966690 O -0.765801 1.784583 -0.480607 H -1.161870 1.703221 1.419006 H 0.543935 1.985773 1.085879 O -0.796374 -0.911788 0.090095 O 1.271975 -0.501012 0.887128 H -0.320417 -0.350584 2.000704 N 1.956713 -0.208812 -0.304006 O 3.039532 -0.691596 -0.326509 O 1.400362 0.471217 -1.110956 O -2.165066 -0.660560 0.404338 C -2.844316 -0.640616 -0.838223 H -2.740661 -1.602874 -1.339259 H -2.464064 0.164010 -1.464625 H -3.886567 -0.468429 -0.576824 Rotational constants (GHz): 2.4591800 0.9013300 0.8305200 Vibrational harmonic frequencies (cm-1): 53.7769 76.3740 108.6142 112.3722 133.3869 204.7011 226.1826 242.6380 322.3809 374.2612 408.1657 490.4088 635.5973 681.6470 767.5677 812.7653 828.9087 907.4987 962.7814 993.4592 1083.5512 1108.6352 1125.0971 1183.9197 1192.6150 1224.6533 1265.1579 1333.7722 1380.1084 1387.0764 1398.1385 1433.6398 1459.1915 1475.3765 1522.6447 1786.4944 2978.9195 3037.6710 3066.1438 3084.4985 3147.4534 3167.0013 Zero-point correction (Hartree): 0.112052 2-ONO2-2-OOCH3-1-ethoxyl.pmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.69936648 Electronic state : 2-A Cartesian coordinates (Angs): C -0.323032 1.660851 -0.126449 C -0.153172 0.622073 0.982730 O 0.165530 1.271293 -1.336704 H -1.365571 1.994982 -0.169197 H 0.296065 2.529599 0.150326 O -1.136429 -0.353876 0.988020 O 1.193647 0.150944 1.046904 H -0.239571 1.098380 1.960113 N 1.708449 -0.570199 -0.057153 O 2.848838 -0.313396 -0.270232 O 0.991153 -1.366484 -0.566093 O -1.561339 -0.634870 -0.345358 C -2.972220 -0.595569 -0.307620 H -3.333791 0.405104 -0.062784 H -3.356573 -1.318682 0.411312 H -3.280344 -0.871017 -1.313972 Rotational constants (GHz): 2.3443300 1.0108100 0.9383700 Vibrational harmonic frequencies (cm-1): 32.9825 66.5246 96.8165 119.1410 133.1394 189.7095 225.2779 257.5403 315.4568 343.8383 443.0369 530.5929 603.6310 680.2356 782.9695 829.6678 882.0758 912.3635 917.9905 949.2719 1066.5654 1076.0135 1109.7835 1160.2149 1184.2591 1221.7679 1236.6578 1327.1888 1363.2552 1387.8302 1401.3433 1434.7876 1458.2920 1475.8255 1518.2640 1792.0203 2976.2794 3050.1619 3053.9274 3112.1591 3124.5287 3164.0047 Zero-point correction (Hartree): 0.111647 2-ONO2-2-OOCH3-1-ethoxyl.ppmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70756226 Electronic state : 2-A Cartesian coordinates (Angs): C -0.344989 1.449371 0.312154 C -0.100634 -0.002886 0.733777 O -0.435500 1.644539 -1.029273 H -1.216308 1.825300 0.863703 H 0.525327 2.045347 0.628547 O -1.252687 -0.755069 0.764467 O 0.786513 -0.683324 -0.180182 H 0.306786 -0.060967 1.742134 N 2.109901 -0.331628 -0.069604 O 2.401800 0.474830 0.776715 O 2.816971 -0.892600 -0.839860 O -1.934126 -0.551355 -0.475558 C -3.304641 -0.459121 -0.147002 H -3.499574 0.414792 0.476252 H -3.638484 -1.365486 0.357766 H -3.809239 -0.357947 -1.105222 Rotational constants (GHz): 2.7305300 0.8174100 0.7503300 Vibrational harmonic frequencies (cm-1): 25.9947 42.4516 83.4299 85.0122 137.0243 211.1485 254.6324 266.2686 305.4393 326.2570 437.8585 550.3394 595.7829 748.0938 805.4041 820.7349 845.2147 916.8680 971.2204 991.0638 1055.0391 1090.9812 1111.2766 1178.4447 1185.8029 1230.0397 1238.0681 1318.1100 1355.5219 1382.9923 1402.8083 1429.0710 1459.9151 1477.1448 1517.6893 1756.8514 2983.2960 3036.1966 3056.1659 3130.3190 3132.8984 3167.6642 Zero-point correction (Hartree): 0.111896 2-ONO2-2-OOCH3-1-ethoxyl.ppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71119872 Electronic state : 2-A Cartesian coordinates (Angs): C -0.361517 1.973090 -0.244952 C 0.177981 0.571871 -0.495367 O -0.265052 2.386031 1.048097 H 0.130217 2.683244 -0.922286 H -1.430985 1.991821 -0.506209 O 1.516688 0.585958 -0.188419 O -0.421018 -0.388168 0.414660 H 0.003138 0.236792 -1.516441 N -1.637099 -0.891208 0.013431 O -2.155997 -0.388803 -0.949195 O -2.034087 -1.776297 0.698904 O 2.080587 -0.624113 -0.688483 C 2.628330 -1.305373 0.426822 H 1.847486 -1.575498 1.136299 H 3.389929 -0.693801 0.909178 H 3.082174 -2.198495 0.001915 Rotational constants (GHz): 1.5791800 1.0924800 0.7668700 Vibrational harmonic frequencies (cm-1): 57.8857 76.6274 80.9325 104.9421 106.9392 203.2369 242.4362 258.6123 291.7055 350.3204 473.7076 503.0191 582.6552 719.2722 750.2824 786.2208 822.3781 919.9124 973.2539 974.6696 1015.2781 1093.8239 1109.3038 1161.1685 1187.1917 1218.5654 1275.9620 1361.5183 1369.8842 1377.3398 1381.0151 1433.5860 1460.1014 1477.8588 1520.0641 1755.9704 2989.2096 3036.9516 3065.2223 3131.1521 3146.1195 3164.1803 Zero-point correction (Hartree): 0.111654 2-ONO2-2-OOCH3-1-ethoxyl.pptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71014277 Electronic state : 2-A Cartesian coordinates (Angs): C 0.307149 1.662604 0.115698 C 0.135398 0.438784 -0.783442 O 0.603888 1.365785 1.410688 H 1.038480 2.338134 -0.342259 H -0.654747 2.196809 0.155664 O 1.330990 -0.119759 -1.181506 O -0.584221 -0.617185 -0.093153 H -0.395512 0.682452 -1.702097 N -1.941589 -0.424192 0.019303 O -2.499110 -1.301556 0.593057 O -2.402509 0.575299 -0.467296 O 2.258428 -0.082479 -0.101884 C 2.349799 -1.388008 0.448193 H 2.629850 -2.103255 -0.323868 H 1.416277 -1.678096 0.926730 H 3.142975 -1.307817 1.188770 Rotational constants (GHz): 2.2149900 0.9477100 0.8366500 Vibrational harmonic frequencies (cm-1): 21.6711 65.1082 82.5961 98.0546 149.1873 209.0342 250.1030 270.5656 317.0036 353.4853 478.7937 511.9391 594.4955 746.2596 807.9952 821.2826 839.3989 906.9837 962.1147 979.8157 1030.3904 1077.2938 1104.8039 1171.2573 1188.0559 1229.5810 1232.3251 1332.9012 1358.3343 1380.9621 1397.8314 1426.7141 1460.6112 1484.1096 1515.8957 1756.4848 2990.7494 3055.8461 3070.3520 3136.6928 3154.9476 3167.5324 Zero-point correction (Hartree): 0.112062 2-ONO2-2-OOCH3-1-ethoxyl.ptmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70856174 Electronic state : 2-A Cartesian coordinates (Angs): C -0.976679 1.795950 0.618835 C -0.290236 0.456486 0.389788 O -0.987802 2.614450 -0.468826 H -2.028891 1.584993 0.868030 H -0.549623 2.310730 1.489580 O -0.873255 -0.259294 -0.672086 O 1.026344 0.752119 -0.014692 H -0.296984 -0.152517 1.294507 N 1.910099 -0.340166 0.030895 O 1.530309 -1.336631 0.570626 O 2.953314 -0.098653 -0.474933 O -2.038016 -0.865388 -0.130346 C -1.768449 -2.254890 -0.052625 H -0.926903 -2.451940 0.612633 H -1.563667 -2.655095 -1.044686 H -2.679596 -2.693097 0.349733 Rotational constants (GHz): 1.5598000 1.1564300 0.7258700 Vibrational harmonic frequencies (cm-1): 61.1168 72.3625 79.5614 101.8671 115.4502 194.8182 215.5136 280.2113 297.0666 388.4679 425.8298 497.5148 621.5859 692.3207 742.5898 801.3023 817.8483 918.4728 938.8783 984.7157 1056.1121 1097.6851 1107.3426 1177.4154 1194.9918 1217.0388 1236.3750 1356.6241 1371.2864 1375.8530 1403.0148 1429.1873 1462.1288 1477.3889 1520.5885 1788.5304 2984.2610 3031.5880 3060.6092 3111.2265 3138.8673 3163.1366 Zero-point correction (Hartree): 0.111650 2-ONO2-2-OOCH3-1-ethoxyl.ptmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71134084 Electronic state : 2-A Cartesian coordinates (Angs): C -2.250514 -0.614960 -0.304424 C -0.811584 -0.184249 -0.541951 O -2.727164 -0.351243 0.944407 H -2.900925 -0.126081 -1.043064 H -2.342751 -1.694744 -0.488125 O -0.769054 1.193770 -0.397926 O -0.009493 -0.798153 0.464982 H -0.449587 -0.492880 -1.521618 N 1.312034 -1.076944 0.079203 O 1.511852 -1.349580 -1.064831 O 2.068205 -1.048163 0.994970 O 0.576646 1.583025 -0.661158 C 1.030692 2.255739 0.501948 H 1.024059 1.586393 1.362301 H 0.416326 3.134026 0.696362 H 2.049132 2.555463 0.262725 Rotational constants (GHz): 1.6857500 1.1492500 0.8560000 Vibrational harmonic frequencies (cm-1): 52.5135 76.6221 85.8908 99.8724 102.1194 171.5842 221.2122 271.1532 314.5882 355.0200 459.4934 534.6378 563.3411 606.7257 663.4756 797.6278 810.7468 926.7605 953.5721 979.2570 1004.1192 1092.4214 1112.7687 1146.3389 1190.5324 1209.1276 1262.2109 1363.6025 1373.3271 1385.2857 1404.0786 1433.9770 1460.8233 1476.5446 1518.9060 1778.4742 2997.1471 3030.9291 3062.2108 3133.0729 3142.7644 3163.0181 Zero-point correction (Hartree): 0.111147 2-ONO2-2-OOCH3-1-ethoxyl.pttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70777572 Electronic state : 2-A Cartesian coordinates (Angs): C -0.928394 1.495718 0.689329 C -0.070915 0.248935 0.507817 O -1.342971 2.073894 -0.470648 H -1.842173 1.193202 1.226727 H -0.422157 2.221934 1.338357 O -0.660197 -0.689018 -0.357629 O 1.105360 0.665756 -0.139779 H 0.151614 -0.217882 1.468279 N 2.175593 -0.252950 -0.065575 O 3.085309 0.066342 -0.754157 O 2.049269 -1.186581 0.664046 O -1.773935 -1.209404 0.359815 C -2.885121 -1.080379 -0.507672 H -2.718393 -1.643978 -1.424887 H -3.073306 -0.031844 -0.745077 H -3.720840 -1.504335 0.045604 Rotational constants (GHz): 2.2222800 0.8723100 0.7028000 Vibrational harmonic frequencies (cm-1): 57.1696 63.9860 86.5258 96.4656 110.3399 201.8933 216.1265 277.1824 294.8969 385.0749 416.6029 496.5684 614.1047 677.0429 718.3812 799.3749 815.2302 910.3132 936.4640 991.8542 1052.6707 1097.3069 1113.4567 1180.1078 1193.1141 1212.6774 1253.5559 1348.5018 1362.8100 1373.8231 1395.8887 1431.9769 1461.2209 1474.9248 1522.5810 1795.6032 2978.6060 3032.2776 3055.2862 3109.3908 3131.9926 3161.1847 Zero-point correction (Hartree): 0.111413 2-ONO2-2-OOCH3-1-ethoxyl.pttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71181985 Electronic state : 2-A Cartesian coordinates (Angs): C 1.412222 -1.554162 0.098976 C 0.247396 -0.723453 0.628762 O 1.931647 -1.121530 -1.085949 H 2.172663 -1.631488 0.883828 H 1.044093 -2.571677 -0.104152 O 0.633103 0.496073 1.166588 O -0.636785 -0.553753 -0.480900 H -0.270070 -1.231180 1.440289 N -1.906777 -0.079258 -0.137783 O -2.526350 0.286779 -1.082516 O -2.218603 -0.108027 1.015332 O 1.671946 1.058877 0.373920 C 1.103822 2.048057 -0.470797 H 0.551922 2.776181 0.122476 H 0.466519 1.598262 -1.231169 H 1.962006 2.524697 -0.940227 Rotational constants (GHz): 1.9694500 1.0258800 0.9011200 Vibrational harmonic frequencies (cm-1): 40.9376 56.0020 71.9970 132.9027 146.7286 173.7426 226.9375 280.7819 289.0769 382.5450 465.3727 537.5374 604.8412 713.9248 815.3588 823.9859 854.7214 895.4164 932.1048 984.8065 1039.0471 1073.0841 1102.7023 1152.0413 1183.8368 1223.9981 1230.1726 1343.6057 1365.0259 1387.1416 1395.7079 1431.3659 1457.9725 1485.5265 1515.1916 1777.4632 2991.2303 3058.8344 3064.9295 3142.3008 3147.6921 3163.0011 Zero-point correction (Hartree): 0.111998 2-ONO2-2-OOCH3-1-ethoxyl.pttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70940718 Electronic state : 2-A Cartesian coordinates (Angs): C -1.029893 1.515929 0.629324 C -0.051490 0.345217 0.714023 O -1.490861 1.790905 -0.623148 H -1.832313 1.339091 1.356550 H -0.490609 2.423969 0.941515 O -0.662376 -0.890308 0.564389 O 0.932393 0.573641 -0.283925 H 0.409940 0.297391 1.698914 N 2.104949 -0.175071 -0.123669 O 2.836016 -0.078537 -1.052243 O 2.238960 -0.786330 0.895222 O -1.447744 -0.846602 -0.625548 C -2.734256 -1.307327 -0.264809 H -3.208166 -0.629365 0.446920 H -2.677677 -2.313194 0.150566 H -3.293080 -1.317463 -1.197992 Rotational constants (GHz): 2.2529000 0.8971300 0.7760500 Vibrational harmonic frequencies (cm-1): 47.2372 57.9873 76.8408 121.9931 127.4942 167.0191 224.1946 276.9919 285.6188 371.4790 437.9233 550.1909 603.3055 717.6893 813.1922 829.4239 876.0572 911.8443 938.1504 991.5493 1058.6299 1090.7578 1104.6887 1166.7572 1186.0746 1217.5409 1232.2421 1327.6047 1361.8306 1388.8403 1415.0832 1437.5486 1460.0968 1477.7014 1515.2537 1781.9844 2983.9924 3038.2472 3055.0775 3130.1346 3140.3251 3165.4743 Zero-point correction (Hartree): 0.111999 2-ONO2-2-OOCH3-1-ethoxyl.ptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70945968 Electronic state : 2-A Cartesian coordinates (Angs): C 2.177069 -0.322270 0.634442 C 0.720449 0.057713 0.406245 O 2.845982 -0.726864 -0.480299 H 2.706844 0.529380 1.083097 H 2.227912 -1.134388 1.373885 O 0.723470 1.147769 -0.457149 O 0.085857 -1.059090 -0.199210 H 0.218108 0.285892 1.345552 N -1.286682 -1.189318 0.061407 O -1.815393 -1.944389 -0.682074 O -1.745016 -0.586642 0.988104 O -0.626927 1.495263 -0.729218 C -0.991393 2.538375 0.153173 H -0.337666 3.399043 0.017444 H -0.977020 2.202577 1.192141 H -2.011936 2.791440 -0.126360 Rotational constants (GHz): 1.5566900 1.2176700 0.7961900 Vibrational harmonic frequencies (cm-1): 55.6463 73.7878 89.6664 119.9716 125.5975 176.5479 225.8024 285.9785 307.6820 337.3674 473.5945 533.0071 566.4758 616.4624 661.3622 800.7275 811.5363 928.7574 956.6806 977.5789 1011.9637 1096.4906 1111.3647 1138.9487 1184.7248 1222.3394 1237.0751 1362.2483 1367.1559 1385.9279 1402.1128 1431.0345 1459.4246 1484.9772 1510.3485 1782.1669 2994.8845 3029.9465 3052.9011 3124.5016 3129.6353 3162.6013 Zero-point correction (Hartree): 0.111191 2-ONO2-2-OOCH3-1-ethoxyl.tmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.69789911 Electronic state : 2-A Cartesian coordinates (Angs): C 0.417348 1.463461 0.260612 C 0.174777 0.184088 -0.581752 O 1.595957 1.984633 -0.224283 H -0.426250 2.138244 0.088493 H 0.502979 1.183772 1.310134 O 0.595560 -1.006235 0.043632 O -1.162047 -0.049497 -0.962298 H 0.657010 0.310484 -1.553703 N -2.096101 -0.182017 0.087491 O -1.752155 0.157195 1.177248 O -3.134327 -0.605909 -0.292652 O 1.817039 -0.769595 0.715049 C 2.873787 -1.079816 -0.176539 H 2.901742 -0.381739 -1.015025 H 2.785236 -2.106480 -0.528850 H 3.776292 -0.961293 0.419024 Rotational constants (GHz): 2.4621500 0.8718900 0.7562000 Vibrational harmonic frequencies (cm-1): 47.7351 59.2219 85.8138 143.2450 153.8750 207.3971 215.9191 299.5910 366.3395 390.9024 414.5617 498.5503 543.5737 654.8890 776.3260 818.3188 892.1054 919.9022 983.3102 1037.0987 1088.5140 1108.8369 1168.0256 1186.6504 1200.5367 1231.2713 1317.9645 1363.2097 1380.1770 1429.5328 1458.7892 1486.9588 1495.1168 1507.7897 1540.4791 1797.0116 3045.3853 3056.8374 3088.3549 3134.8880 3154.7761 3167.1191 Zero-point correction (Hartree): 0.113719 2-ONO2-2-OOCH3-1-ethoxyl.tmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70758568 Electronic state : 2-A Cartesian coordinates (Angs): C 1.781365 -0.570165 -0.368183 C 0.868044 -0.044365 0.745027 O 3.037490 -0.059698 -0.222401 H 1.823413 -1.665884 -0.374179 H 1.415139 -0.281733 -1.361341 O 0.529578 1.290546 0.582890 O -0.298149 -0.817128 1.054565 H 1.421216 -0.067584 1.683323 N -1.141977 -1.142460 -0.018156 O -0.631598 -1.561722 -1.012675 O -2.294161 -1.012157 0.240862 O -0.254045 1.369085 -0.610485 C -1.380750 2.161491 -0.279304 H -1.066283 3.158277 0.027589 H -1.968110 1.684733 0.505451 H -1.956409 2.216240 -1.201039 Rotational constants (GHz): 1.7851700 1.2196600 0.8846700 Vibrational harmonic frequencies (cm-1): 58.8155 72.3719 104.4969 120.0813 160.1071 206.7282 219.9139 272.2841 310.4550 390.5091 424.1695 507.3932 576.8404 691.5065 706.6878 764.0584 855.1358 901.1566 919.2666 992.7059 1018.6076 1091.9442 1099.2541 1173.1212 1191.6646 1208.1737 1240.2409 1314.4291 1359.0714 1382.4215 1404.4659 1424.1481 1462.0863 1476.0534 1520.5255 1773.0042 3018.6243 3048.4246 3062.0935 3134.1904 3142.2484 3164.6313 Zero-point correction (Hartree): 0.111548 2-ONO2-2-OOCH3-1-ethoxyl.tmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71098868 Electronic state : 2-A Cartesian coordinates (Angs): C 0.113014 1.823911 0.034627 C 0.279817 0.374457 -0.425763 O 1.241043 2.548713 -0.203500 H -0.758341 2.292906 -0.440565 H -0.074767 1.869461 1.116348 O 0.895019 -0.325925 0.590271 O -0.915977 -0.275605 -0.885034 H 0.882715 0.353991 -1.334408 N -1.946937 -0.394636 0.042475 O -1.862541 0.245258 1.051740 O -2.808800 -1.126487 -0.315946 O 1.481846 -1.495922 0.028242 C 2.880970 -1.288402 0.064961 H 3.222174 -1.161685 1.091757 H 3.162127 -0.419939 -0.534353 H 3.307129 -2.192335 -0.365243 Rotational constants (GHz): 1.7596300 1.0110700 0.7254300 Vibrational harmonic frequencies (cm-1): 49.9281 59.4681 71.7089 110.2450 142.2890 200.0287 216.5292 286.9198 312.2303 385.6164 417.7754 542.2837 553.7076 672.3995 733.0026 801.2851 844.4622 922.9149 963.4587 992.2301 1052.6028 1095.4037 1100.9580 1150.6182 1186.7772 1218.7322 1245.7896 1326.1359 1367.2246 1384.8421 1390.8986 1431.1571 1460.6058 1478.3648 1517.6807 1774.8609 3002.8271 3039.1864 3050.8114 3114.7412 3128.1711 3163.8374 Zero-point correction (Hartree): 0.111541 2-ONO2-2-OOCH3-1-ethoxyl.tmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70384710 Electronic state : 2-A Cartesian coordinates (Angs): C 0.491770 1.374955 0.485857 C 0.097614 0.454144 -0.678046 O 1.506633 2.221146 0.149252 H -0.361519 2.022932 0.745056 H 0.725821 0.806976 1.390878 O 0.647202 -0.836549 -0.574150 O -1.286903 0.257108 -0.899429 H 0.421288 0.929188 -1.606617 N -2.019251 -0.263017 0.176219 O -3.123749 -0.562092 -0.130685 O -1.475082 -0.323771 1.239314 O 2.054084 -0.622235 -0.513933 C 2.534904 -1.482324 0.499318 H 2.303020 -2.519793 0.259906 H 2.111006 -1.218120 1.468915 H 3.611936 -1.329560 0.502605 Rotational constants (GHz): 2.1210600 0.9092000 0.7652300 Vibrational harmonic frequencies (cm-1): 46.5806 59.0327 66.5019 104.2238 137.0199 201.8503 227.5345 271.5375 370.7836 385.6922 413.2888 479.2175 507.7349 667.7044 746.4754 808.8881 825.7737 913.8023 992.3186 1019.2147 1071.4681 1103.8084 1113.5412 1171.4157 1187.8765 1195.6282 1255.5215 1316.8992 1361.6243 1368.1725 1405.0092 1429.3900 1460.2098 1475.4749 1519.5272 1784.8140 2977.1185 3057.8392 3066.1397 3099.7299 3132.4310 3165.7623 Zero-point correction (Hartree): 0.111550 2-ONO2-2-OOCH3-1-ethoxyl.tmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70681757 Electronic state : 2-A Cartesian coordinates (Angs): C -0.691973 1.393240 -0.484229 C -0.193261 0.657044 0.762701 O -1.911350 1.953010 -0.254654 H 0.033354 2.142219 -0.824351 H -0.817552 0.701026 -1.327395 O -0.891962 -0.498536 1.059207 O 1.227784 0.460839 0.865506 H -0.370929 1.291170 1.631389 N 1.907605 -0.129260 -0.201832 O 2.965471 -0.560377 0.117121 O 1.393151 -0.100974 -1.281132 O -0.931741 -1.340710 -0.091128 C -2.300288 -1.620685 -0.315974 H -2.850142 -0.706944 -0.549261 H -2.737647 -2.107520 0.555102 H -2.308016 -2.298736 -1.167005 Rotational constants (GHz): 1.9798400 1.0113300 0.8386700 Vibrational harmonic frequencies (cm-1): 28.0274 59.8183 86.5397 112.2958 150.6726 209.1612 225.1392 284.7451 339.9295 361.8210 400.7724 520.8214 580.9097 688.9276 729.6073 799.0555 838.4254 893.2782 922.9996 981.9198 1027.0925 1092.5084 1100.2121 1172.7356 1190.3924 1206.1114 1236.7381 1327.1937 1367.6437 1379.0052 1393.2947 1426.6145 1462.3919 1475.9783 1522.3755 1777.7461 3008.2716 3042.3003 3051.5330 3128.2938 3128.6129 3162.6237 Zero-point correction (Hartree): 0.111390 2-ONO2-2-OOCH3-1-ethoxyl.tmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71183565 Electronic state : 2-A Cartesian coordinates (Angs): C -1.958409 -0.508713 0.159933 C -0.764254 0.230092 -0.448452 O -3.130872 0.135651 -0.092814 H -2.007835 -1.541346 -0.210054 H -1.854682 -0.589092 1.250291 O -0.309220 1.146030 0.474058 O 0.305129 -0.608190 -0.937370 H -1.071177 0.724124 -1.369919 N 0.934287 -1.408288 0.008403 O 1.977433 -1.836945 -0.366317 O 0.375366 -1.580762 1.053343 O 0.474726 2.112317 -0.221295 C 1.798259 2.000328 0.267570 H 2.243352 1.044052 -0.011620 H 1.818911 2.133438 1.348531 H 2.337351 2.811791 -0.217203 Rotational constants (GHz): 1.5197000 1.2447800 0.7851000 Vibrational harmonic frequencies (cm-1): 50.2096 71.2376 78.6206 107.3255 151.9661 198.8592 207.8442 277.5532 301.8604 388.9622 472.3356 492.0350 552.9126 668.1874 684.1420 795.9653 846.4560 925.4438 956.2429 972.0239 1046.3355 1100.8406 1104.9509 1152.9391 1182.5268 1212.1353 1261.1474 1326.6307 1365.8979 1380.4763 1399.0047 1430.3518 1459.7746 1484.1867 1513.4990 1767.3349 3005.7762 3037.7952 3056.4277 3129.3468 3134.4124 3162.0920 Zero-point correction (Hartree): 0.111434 2-ONO2-2-OOCH3-1-ethoxyl.tmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70470435 Electronic state : 2-A Cartesian coordinates (Angs): C 0.071789 1.840466 0.123802 C 0.280722 0.403985 -0.398903 O 1.200074 2.527045 -0.274233 H -0.818401 2.244395 -0.369123 H -0.049333 1.822921 1.205826 O 0.906497 -0.311876 0.601496 O -0.894443 -0.253250 -0.879964 H 0.885258 0.425036 -1.306022 N -1.937692 -0.413752 0.034659 O -2.774894 -1.158371 -0.353248 O -1.880154 0.208760 1.054343 O 1.489120 -1.466941 0.004463 C 2.890297 -1.277992 0.070796 H 3.214480 -1.181960 1.106220 H 3.193513 -0.399234 -0.501864 H 3.311887 -2.176571 -0.374683 Rotational constants (GHz): 1.7655800 1.0153600 0.7309200 Vibrational harmonic frequencies (cm-1): 46.6458 55.3966 70.0045 104.2318 133.1901 206.5650 219.6683 303.8775 315.1113 371.8797 421.1523 545.2461 560.6163 664.8478 798.6068 841.6529 913.8418 945.5490 965.4749 1011.2579 1063.3055 1094.8622 1151.5323 1185.6778 1209.5329 1242.7314 1306.8587 1355.7130 1386.0180 1419.2390 1449.5654 1460.5748 1478.6453 1517.4272 1541.8477 1781.3178 3042.9495 3052.3684 3116.9496 3130.0293 3141.8325 3164.7338 Zero-point correction (Hartree): 0.113427 2-ONO2-2-OOCH3-1-ethoxyl.tpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71121806 Electronic state : 2-A Cartesian coordinates (Angs): C -0.128215 1.792705 -0.382604 C -0.222569 0.306852 -0.071926 O -1.086663 2.523243 0.251284 H 0.852563 2.177161 -0.065754 H -0.183886 1.956534 -1.468266 O -1.331870 -0.173262 -0.722247 O 0.908522 -0.396381 -0.649989 H -0.259549 0.110251 0.997576 N 2.040225 -0.429488 0.136045 O 2.031729 0.219733 1.149061 O 2.907604 -1.105492 -0.311436 O -1.669425 -1.432395 -0.149671 C -2.864370 -1.222821 0.579547 H -3.662776 -0.890092 -0.082543 H -2.710981 -0.495188 1.378925 H -3.105192 -2.196228 1.001643 Rotational constants (GHz): 1.7834400 0.9247000 0.6943900 Vibrational harmonic frequencies (cm-1): 52.8899 60.5246 75.8750 88.0293 111.5956 211.9083 239.1422 264.6568 290.6650 386.7916 412.4462 520.6100 540.7690 644.0618 690.6953 777.4079 821.4654 953.4971 969.2467 1026.2641 1029.7875 1094.2433 1099.5988 1161.4809 1187.2023 1223.8274 1266.4227 1319.7647 1359.7645 1378.5044 1415.2946 1423.8416 1459.9922 1477.8897 1517.1216 1757.5373 2991.4517 3025.6889 3052.5639 3129.6889 3139.3559 3164.2123 Zero-point correction (Hartree): 0.111206 2-ONO2-2-OOCH3-1-ethoxyl.tptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.70297870 Electronic state : 2-A Cartesian coordinates (Angs): C -0.441945 1.198279 -0.628643 C -0.050182 -0.037527 0.182396 O -1.415226 1.927044 -0.014390 H 0.441073 1.858277 -0.657652 H -0.688568 0.901467 -1.655792 O -0.990245 -1.070841 0.046956 O 1.098352 -0.660007 -0.389887 H 0.107765 0.209558 1.230932 N 2.316857 -0.159522 0.052267 O 3.243569 -0.758538 -0.380986 O 2.292145 0.793071 0.779293 O -2.150311 -0.584773 0.710930 C -3.213024 -0.661533 -0.221351 H -3.351632 -1.688965 -0.555890 H -3.036458 -0.001961 -1.071344 H -4.085555 -0.324675 0.334138 Rotational constants (GHz): 2.9028300 0.7579100 0.6548200 Vibrational harmonic frequencies (cm-1): 53.6391 74.3099 76.3161 102.4393 134.0908 166.1628 233.4744 268.7382 327.1375 368.5788 411.2651 487.7851 494.0397 708.7348 755.7991 814.4349 872.2103 938.6336 1000.9472 1047.0973 1054.6388 1104.5678 1122.0520 1167.3137 1186.4055 1197.9754 1252.7077 1296.7011 1339.9119 1379.1018 1411.2196 1430.6180 1460.3780 1477.0216 1515.6727 1774.5008 2968.3090 3041.1666 3061.6830 3133.9754 3139.1227 3167.1643 Zero-point correction (Hartree): 0.111671 2-ONO2-2-OOCH3-1-ethoxyl.tptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71051640 Electronic state : 2-A Cartesian coordinates (Angs): C -0.321641 1.567091 -0.606348 C -0.168914 0.477816 0.448167 O -0.982980 2.660164 -0.138669 H 0.670397 1.887836 -0.956831 H -0.842459 1.173302 -1.488888 O -1.353825 -0.078917 0.867312 O 0.624132 -0.613587 -0.097590 H 0.302158 0.859500 1.351293 N 1.990765 -0.454140 -0.006321 O 2.601439 -1.393466 -0.401645 O 2.399920 0.583354 0.440273 O -2.082608 -0.513196 -0.282290 C -2.285761 -1.904983 -0.118693 H -2.833646 -2.103189 0.801812 H -1.335807 -2.438090 -0.122623 H -2.886728 -2.194742 -0.978405 Rotational constants (GHz): 1.7342900 1.0228600 0.7024800 Vibrational harmonic frequencies (cm-1): 63.0022 70.7267 71.8588 82.7416 110.2687 208.7183 237.9555 246.6495 297.6706 379.7788 414.4774 461.6795 489.5211 661.3377 697.0831 786.3907 818.5009 905.1379 968.3820 990.3145 1019.2816 1090.3740 1102.8091 1181.2428 1192.1773 1229.7777 1238.4841 1313.0946 1359.8971 1385.8200 1415.5264 1421.9987 1460.9063 1478.0045 1518.0974 1758.1239 2997.2565 3032.2498 3063.8810 3144.1214 3149.3012 3162.9718 Zero-point correction (Hartree): 0.110896 2-ONO2-2-OOCH3-1-ethoxyl.tptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71042000 Electronic state : 2-A Cartesian coordinates (Angs): C -0.464422 1.247369 -0.539840 C -0.064267 0.179355 0.470472 O -1.447348 2.068308 -0.077004 H 0.408237 1.878411 -0.768692 H -0.760489 0.787359 -1.490995 O -1.093347 -0.640325 0.868207 O 0.942422 -0.682248 -0.125304 H 0.324999 0.612650 1.389071 N 2.236578 -0.217381 -0.035179 O 3.042158 -0.975945 -0.465222 O 2.403587 0.873421 0.444439 O -1.767188 -1.131899 -0.290164 C -3.120025 -0.739537 -0.150503 H -3.217554 0.347723 -0.168023 H -3.537836 -1.138016 0.773291 H -3.623391 -1.180078 -1.008801 Rotational constants (GHz): 2.5639100 0.8197400 0.6763600 Vibrational harmonic frequencies (cm-1): 65.0063 75.7906 85.1353 95.3463 108.3154 217.3659 244.9710 265.5567 308.9004 349.5275 413.1549 485.3252 537.2366 665.7216 721.7780 791.7768 819.8524 902.9338 969.8529 990.2326 1024.1809 1090.4803 1093.2404 1183.9825 1192.2710 1230.1863 1235.2568 1314.3735 1360.0453 1381.6890 1414.9486 1420.9278 1460.9531 1475.6030 1520.0712 1756.6937 2991.4424 3033.6782 3052.6859 3130.7695 3149.9265 3161.8675 Zero-point correction (Hartree): 0.111150 2-ONO2-2-OOCH3-1-ethoxyl.ttmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71370824 Electronic state : 2-A Cartesian coordinates (Angs): C 1.725832 -1.044775 -0.606349 C 0.544080 -0.610376 0.257270 O 2.859007 -1.235666 0.119585 H 1.477406 -1.964100 -1.154173 H 1.932235 -0.286447 -1.374339 O 0.710157 0.616269 0.876389 O -0.569301 -0.594363 -0.638742 H 0.373067 -1.306199 1.075754 N -1.824112 -0.571122 -0.016603 O -1.868283 -0.817085 1.150137 O -2.702129 -0.309577 -0.773195 O 1.060207 1.577777 -0.117434 C 0.019602 2.536479 -0.134102 H -0.114575 2.969825 0.856147 H -0.913709 2.098435 -0.490653 H 0.360022 3.299519 -0.831346 Rotational constants (GHz): 1.8135000 1.0333000 0.7836500 Vibrational harmonic frequencies (cm-1): 51.5517 64.4426 71.4832 93.5055 148.1828 182.0442 218.8576 274.3256 311.7920 374.2137 448.2140 504.0719 559.4880 713.7519 725.8217 766.7930 823.1963 901.2448 922.6185 990.8682 1048.4970 1094.1993 1108.6638 1175.6149 1184.9786 1213.4666 1238.3437 1315.7582 1362.9384 1390.4335 1410.1002 1429.6644 1462.6964 1483.1214 1514.6611 1779.5572 2999.0289 3030.1725 3057.5827 3135.7524 3152.9853 3160.9669 Zero-point correction (Hartree): 0.111392 2-ONO2-2-OOCH3-1-ethoxyl.ttmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71251401 Electronic state : 2-A Cartesian coordinates (Angs): C 2.158608 -0.642170 -0.478853 C 0.832007 -0.201829 0.124190 O 3.237172 -0.298064 0.275727 H 2.158515 -1.735178 -0.600419 H 2.270301 -0.230746 -1.492426 O 0.762301 1.172254 -0.018850 O -0.194508 -0.814542 -0.659290 H 0.729166 -0.501992 1.164596 N -1.388142 -1.094280 0.028945 O -1.312305 -1.344062 1.191547 O -2.336392 -1.085252 -0.687150 O -0.423965 1.586224 0.657083 C -1.181570 2.322284 -0.286646 H -1.470643 1.691943 -1.128354 H -0.619748 3.188754 -0.634013 H -2.063284 2.645006 0.263317 Rotational constants (GHz): 1.7662400 1.0605700 0.7741700 Vibrational harmonic frequencies (cm-1): 45.4233 69.0891 78.3657 98.5609 111.1981 186.1084 201.1169 244.2978 332.4975 389.0557 468.5586 485.5989 553.1711 633.7540 674.5629 763.2335 814.2905 917.2431 956.1383 1017.2994 1046.7239 1103.2170 1108.1202 1149.4856 1190.4229 1214.2683 1273.1493 1329.6172 1368.9301 1385.6927 1412.9074 1434.6981 1460.1228 1476.5437 1522.1931 1781.4195 2991.8709 3024.4774 3058.3158 3136.1623 3153.5725 3163.2623 Zero-point correction (Hartree): 0.111231 2-ONO2-2-OOCH3-1-ethoxyl.tttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -622.88209504 E(CCSD/Aug-CC-pVTZ) (Hartree): -622.78119296 T1 diagnostic: 0.024007 E(MP2/Aug-CC-pVTZ) (Hartree): -622.75285666 E(MP3/Aug-CC-pVTZ) (Hartree): -622.75752025 E(PMP2/Aug-CC-pVTZ) (Hartree): -622.76165796 E(PMP3/Aug-CC-pVTZ) (Hartree): -622.76398790 E(PUHF/Aug-CC-pVTZ) (Hartree): -620.64056283 E(UHF/Aug-CC-pVTZ) (Hartree): -620.63051773 E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71370659 Electronic state : 2-A Cartesian coordinates (Angs): C -1.051343 1.479361 -0.436806 C -0.087481 0.564558 0.314554 O -2.181989 1.750358 0.268186 H -0.551642 2.418207 -0.711644 H -1.341894 1.015097 -1.390598 O -0.631072 -0.651275 0.688074 O 1.005581 0.402500 -0.586735 H 0.248730 1.006745 1.250105 N 2.181154 -0.093665 -0.007646 O 3.005161 -0.368147 -0.815980 O 2.222368 -0.164143 1.183558 O -1.239554 -1.247840 -0.456662 C -2.581541 -1.509754 -0.090804 H -3.119601 -0.581962 0.111659 H -2.617444 -2.160690 0.782074 H -3.007985 -2.018345 -0.953273 Rotational constants (GHz): 2.2974100 0.8507300 0.7276000 Vibrational harmonic frequencies (cm-1): 55.2260 60.0759 77.4116 93.3610 125.0944 190.0363 213.3257 268.6690 332.3262 365.7307 384.8113 420.0967 527.2886 690.3351 719.1787 751.6856 821.2780 899.1175 925.0410 980.7539 1050.8994 1092.0923 1104.0731 1173.8343 1188.8531 1212.1834 1235.7623 1314.3629 1361.9676 1387.9935 1406.6862 1429.4711 1461.8882 1474.1620 1520.7203 1783.6878 2994.1307 3023.4821 3052.4795 3130.2969 3145.9114 3160.0541 Zero-point correction (Hartree): 0.110732 2-ONO2-2-OOCH3-1-ethoxyl.ttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.71250226 Electronic state : 2-A Cartesian coordinates (Angs): C 1.663536 -1.492401 -0.086164 C 0.586794 -0.423520 0.047114 O 2.829020 -1.157012 0.531418 H 1.301334 -2.440056 0.337015 H 1.861777 -1.697759 -1.148315 O 0.970025 0.621408 -0.779041 O -0.623370 -1.008146 -0.422747 H 0.461795 -0.102839 1.079146 N -1.806785 -0.516807 0.155342 O -2.768609 -0.824067 -0.465007 O -1.720298 0.091266 1.179412 O 0.034149 1.677663 -0.608096 C 0.599762 2.601448 0.302151 H 1.541944 2.988026 -0.083701 H 0.748440 2.148737 1.284384 H -0.135673 3.399482 0.377969 Rotational constants (GHz): 1.6709800 1.0768100 0.7626200 Vibrational harmonic frequencies (cm-1): 41.4796 59.4085 79.9366 106.8076 128.8156 189.2624 214.9578 263.5352 331.3642 386.9316 418.5418 523.5488 550.0428 617.3129 682.4357 764.2534 813.0946 917.6334 950.0376 1019.4822 1060.1246 1097.2418 1105.1782 1139.4100 1185.3434 1227.0345 1247.3401 1324.1720 1366.5682 1386.8808 1412.3149 1432.4427 1461.0664 1482.7643 1512.2844 1785.9713 2992.6218 3024.6427 3055.0169 3131.4507 3147.3585 3165.5245 Zero-point correction (Hartree): 0.111178 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttmt 1.027e+43 0.00 0.00 1.027e+43 47.1 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttpt 8.637e+42 0.54 0.54 3.472e+42 15.9 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtmpp 2.156e+43 1.54 1.54 1.600e+42 7.33 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtmmt 3.353e+43 2.04 2.04 1.074e+42 4.92 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttmm 1.707e+43 1.66 1.66 1.033e+42 4.73 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mttmm 1.700e+43 1.66 1.66 1.028e+42 4.71 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttpp 2.522e+43 2.13 2.13 6.893e+41 3.16 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tppmt 4.593e+43 2.61 2.61 5.560e+41 2.55 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tpppt 8.793e+42 1.93 1.93 3.399e+41 1.56 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpppp 7.649e+42 1.99 1.99 2.678e+41 1.23 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmpt 9.903e+42 2.19 2.19 2.438e+41 1.12 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ttmmm 2.111e+43 2.64 2.64 2.437e+41 1.12 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpttt 3.988e+43 3.03 3.03 2.384e+41 1.09 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmmt 7.195e+42 2.11 2.11 2.044e+41 0.937 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpttm 1.475e+43 2.67 2.67 1.622e+41 0.743 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pptpp 3.073e+42 2.36 2.36 5.679e+40 0.26 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmmm 2.863e+43 3.70 3.70 5.554e+40 0.255 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmmmt 1.363e+43 3.27 3.27 5.456e+40 0.25 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mppmm 3.674e+43 3.90 3.90 5.082e+40 0.233 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mppmt 2.354e+43 3.71 3.71 4.502e+40 0.206 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmpmp 6.997e+42 3.12 3.12 3.630e+40 0.166 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ttttm 2.816e+43 4.19 4.19 2.365e+40 0.108 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmpp 2.508e+43 4.19 4.19 2.116e+40 0.097 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pptmt 7.993e+42 3.63 3.63 1.751e+40 0.0803 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmttm 1.556e+43 4.08 4.08 1.586e+40 0.0727 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtttp 8.591e+42 3.90 3.90 1.192e+40 0.0546 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmttm 9.480e+42 4.76 4.76 3.045e+39 0.014 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmtmp 9.905e+42 5.07 5.07 1.892e+39 0.00867 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmmpp 2.423e+43 5.65 5.65 1.739e+39 0.00797 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmtpt 5.702e+42 4.89 4.89 1.466e+39 0.00672 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmppt 3.540e+42 4.83 4.83 1.020e+39 0.00467 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmtpp 5.413e+42 5.62 5.62 4.110e+38 0.00188 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmtpm 2.844e+42 5.56 5.56 2.376e+38 0.00109 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmtmm 3.467e+42 6.21 6.21 9.673e+37 0.000443 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tpmmm 1.029e+43 7.02 7.02 7.340e+37 0.000336 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmtpt 2.308e+42 6.23 6.23 6.251e+37 0.000286 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmppt 2.785e+42 7.97 7.97 4.010e+36 1.84e-05 Total 2.182e+43 100 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68196480 Electronic state : 2-A Cartesian coordinates (Angs): C 0.021239 1.830273 0.252658 C 0.239277 0.066141 -0.876207 O -1.178570 2.069004 0.106981 H 0.393093 1.331626 1.161342 H 0.780252 2.371296 -0.333839 O 1.161718 -0.736241 -0.291243 O -0.971370 -0.521311 -1.006012 H 0.547747 0.542272 -1.800176 N -1.736718 -0.686073 0.226843 O -1.124642 -0.635613 1.239133 O -2.869758 -0.903819 -0.005067 O 2.417268 -0.094838 -0.481640 C 3.196292 -0.446508 0.648521 H 3.317915 -1.527266 0.705321 H 2.743080 -0.063380 1.561977 H 4.156933 0.031071 0.470436 Rotational constants (GHz): 2.1978400 0.8778200 0.7580300 Vibrational harmonic frequencies (cm-1): i277.9464 38.4100 49.9361 56.3749 103.7201 131.4529 152.5795 223.5092 239.2414 280.4251 356.0272 390.8620 422.8841 495.3198 575.6425 648.2719 744.2089 770.6839 838.4303 959.8643 1003.2803 1098.7142 1137.4131 1177.5516 1187.5513 1196.4293 1241.0672 1281.2988 1344.5322 1434.4786 1461.1955 1475.5395 1478.9366 1519.4942 1633.2830 1836.9203 2953.3607 3023.2556 3067.0895 3147.1591 3172.7735 3181.6764 Zero-point correction (Hartree): 0.108283 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67830966 Electronic state : 2-A Cartesian coordinates (Angs): C 1.007532 1.918500 -0.466970 C -0.065929 0.723580 0.881230 O 2.168298 1.575863 -0.235481 H 0.455311 1.521366 -1.329877 H 0.596608 2.841373 -0.026591 O -1.386884 0.812432 0.626892 O 0.478806 -0.515668 1.057062 H 0.163749 1.348442 1.735595 N 0.990357 -1.248119 -0.091408 O 0.798878 -0.797721 -1.165040 O 1.527260 -2.238115 0.264144 O -1.722689 -0.002477 -0.495077 C -3.079405 -0.356180 -0.301398 H -3.704587 0.534999 -0.256066 H -3.196931 -0.954876 0.600996 H -3.329191 -0.944388 -1.181371 Rotational constants (GHz): 1.6614300 1.1190300 0.8248700 Vibrational harmonic frequencies (cm-1): i326.7280 21.5742 28.6902 67.9476 119.6628 148.4887 173.4387 213.2215 252.6524 267.2632 322.9264 411.0410 427.0414 569.2296 633.7110 645.2606 756.7655 782.6220 830.7744 899.9509 978.0008 1088.9568 1128.9004 1157.6721 1185.6150 1200.8491 1243.7738 1252.7448 1367.9605 1435.9190 1460.6593 1476.0027 1482.5635 1519.8117 1632.4969 1832.9280 2955.8782 3039.5949 3065.0328 3144.1436 3171.0516 3199.1757 Zero-point correction (Hartree): 0.108423 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67904587 Electronic state : 2-A Cartesian coordinates (Angs): C 0.698359 1.945615 -0.535927 C -0.056657 0.742316 0.962851 O 1.899737 1.660062 -0.481714 H 0.055960 1.533484 -1.325905 H 0.317132 2.861138 -0.056219 O -1.411906 0.646433 0.905092 O 0.672243 -0.397299 1.086389 H 0.215678 1.432851 1.752476 N 0.977219 -1.144426 -0.116308 O 1.713771 -2.033483 0.120439 O 0.460880 -0.797717 -1.124879 O -1.832684 -0.570627 0.319039 C -2.529937 -0.239354 -0.870635 H -1.858671 0.214760 -1.598033 H -3.370770 0.415664 -0.647992 H -2.886780 -1.197311 -1.242836 Rotational constants (GHz): 1.6269200 1.2290600 0.9349400 Vibrational harmonic frequencies (cm-1): i304.5331 35.1702 68.1130 119.6222 136.2892 160.1341 196.9809 212.9736 260.3818 310.2194 345.7554 403.0732 456.6142 545.9548 641.6790 665.7047 779.9485 785.2068 839.6364 916.7444 989.1940 1076.5189 1144.3934 1160.8925 1183.5818 1205.5374 1236.6751 1238.9759 1358.1219 1437.1690 1459.5943 1470.6019 1478.9743 1510.7454 1618.4056 1827.2697 2957.3848 3038.6322 3069.1795 3152.7916 3168.3645 3189.1081 Zero-point correction (Hartree): 0.109016 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67845174 Electronic state : 2-A Cartesian coordinates (Angs): C -2.128099 -0.862741 -0.497824 C -0.497519 -0.707463 0.813729 O -2.921156 -0.025702 -0.068431 H -1.502983 -0.660885 -1.379338 H -2.235187 -1.927253 -0.230531 O 0.445585 -1.584063 0.389427 O -0.066960 0.554425 1.111405 H -1.031419 -1.119525 1.660636 N 0.260021 1.432541 -0.000956 O 1.206911 2.098567 0.248154 O -0.459214 1.407491 -0.934386 O 1.163990 -0.989875 -0.689275 C 2.526963 -0.960022 -0.289857 H 2.886576 -1.969007 -0.094482 H 2.656285 -0.323055 0.585056 H 3.045245 -0.533447 -1.146077 Rotational constants (GHz): 1.7415200 1.2053000 0.8665900 Vibrational harmonic frequencies (cm-1): i333.7764 43.1927 59.6701 93.9638 113.5912 119.9343 159.2484 212.0620 242.6237 311.1987 333.8803 399.1309 491.4252 563.7330 626.8485 649.2052 742.1667 798.5437 852.2143 899.5939 979.6879 1072.3701 1124.4103 1154.8764 1168.1576 1190.6490 1236.2669 1241.8017 1355.8293 1432.5199 1460.7466 1476.8760 1480.5557 1516.1595 1631.3859 1825.8834 2951.2285 3033.9927 3064.1082 3147.9778 3168.0200 3205.5521 Zero-point correction (Hartree): 0.108512 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68004690 Electronic state : 2-A Cartesian coordinates (Angs): C 1.487658 -1.798524 0.311411 C -0.121658 -0.783585 -0.527753 O 2.433531 -1.229663 -0.239786 H 1.183565 -1.528349 1.331927 H 1.128716 -2.773852 -0.052549 O -1.061124 -0.904367 0.422809 O 0.259710 0.476056 -0.914967 H -0.246837 -1.378798 -1.424612 N 0.824201 1.323579 0.095299 O 1.152410 2.366493 -0.352927 O 0.864387 0.896986 1.201721 O -2.355386 -0.771484 -0.236007 C -2.879301 0.481031 0.164257 H -2.274705 1.303294 -0.220709 H -2.957314 0.534485 1.249035 H -3.871255 0.512475 -0.284412 Rotational constants (GHz): 1.7219800 1.1048600 0.7852200 Vibrational harmonic frequencies (cm-1): i408.4518 30.0088 40.3121 69.0052 112.0582 133.8886 164.6907 208.1419 242.4248 272.4617 315.0800 437.0557 459.5627 563.5756 588.9516 630.0513 759.0930 796.4107 818.4929 850.8973 903.9671 1050.5473 1108.6958 1153.0737 1172.5155 1185.6848 1237.2912 1241.2768 1361.0094 1427.0166 1454.6647 1476.0246 1476.8061 1514.6253 1622.8472 1814.8612 2965.7863 3049.6322 3057.0357 3138.2261 3156.3815 3195.4525 Zero-point correction (Hartree): 0.107656 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68068576 Electronic state : 2-A Cartesian coordinates (Angs): C 0.043753 1.950160 -0.202189 C -0.298410 -0.139098 0.147187 O 1.256112 2.052618 -0.045100 H -0.391091 1.816323 -1.207110 H -0.665190 2.258526 0.582744 O -1.454448 -0.497954 -0.451685 O 0.709724 -0.712075 -0.568866 H -0.254466 -0.184561 1.229336 N 1.974400 -0.712516 0.094329 O 1.964123 -0.517803 1.266384 O 2.854429 -0.953532 -0.653815 O -2.483415 0.156586 0.288954 C -3.651106 -0.609781 0.056296 H -3.534382 -1.618597 0.449953 H -3.882833 -0.635861 -1.007633 H -4.430460 -0.078623 0.597665 Rotational constants (GHz): 2.3428400 0.7556900 0.6411500 Vibrational harmonic frequencies (cm-1): i286.1352 26.0017 55.7358 70.8190 75.5981 96.8445 143.2525 171.8471 243.0606 286.4405 309.3574 330.1740 383.8052 510.8491 616.4151 674.2705 743.7462 783.9234 879.0192 963.5307 1004.3273 1103.5334 1136.1998 1183.5101 1187.1571 1204.5010 1241.7717 1281.4926 1342.2902 1419.9502 1459.9557 1475.8667 1486.5496 1520.5301 1656.1738 1818.4736 2942.9670 3014.6019 3067.2791 3147.9262 3172.1064 3177.8179 Zero-point correction (Hartree): 0.108007 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68093136 Electronic state : 2-A Cartesian coordinates (Angs): C -0.285385 1.821364 -0.177537 C -0.275132 -0.324112 0.171980 O 0.878914 2.133077 0.030760 H -0.647047 1.613901 -1.199578 H -1.069440 1.987138 0.582048 O -1.377442 -0.882806 -0.375928 O 0.792625 -0.703516 -0.584952 H -0.179910 -0.355727 1.250238 N 2.061490 -0.523272 0.050022 O 2.052594 -0.358060 1.226154 O 2.946784 -0.602600 -0.725834 O -2.434567 -0.680173 0.553083 C -3.470694 -0.031465 -0.164155 H -3.794609 -0.644302 -1.003798 H -3.148059 0.951510 -0.508059 H -4.275358 0.068287 0.560983 Rotational constants (GHz): 2.3790800 0.7722900 0.6610200 Vibrational harmonic frequencies (cm-1): i259.0128 40.4496 52.3840 60.6977 82.6058 108.1201 146.3656 166.6976 247.7203 280.3313 301.3534 356.1686 420.1348 496.4679 600.9048 670.3172 740.6529 783.1790 873.2607 948.4354 998.7934 1096.2679 1122.3306 1181.6329 1186.2028 1208.0972 1250.4020 1275.1310 1342.5757 1421.4776 1459.4664 1475.7551 1493.0062 1516.3819 1667.4980 1820.2798 2926.6224 2993.5547 3063.1229 3143.1423 3170.0529 3195.3050 Zero-point correction (Hartree): 0.107947 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68391126 Electronic state : 2-A Cartesian coordinates (Angs): C 0.276870 2.072867 -0.378975 C -0.262786 0.329487 0.743501 O 1.460369 1.860867 -0.625680 H -0.510563 1.809845 -1.102048 H -0.023975 2.762202 0.426752 O -1.584212 0.271407 0.943799 O 0.201451 -0.676561 -0.072669 H 0.282023 0.510588 1.659985 N 1.600817 -0.925724 0.029954 O 2.148742 -0.513614 1.001166 O 2.000416 -1.558472 -0.883781 O -2.258343 0.239527 -0.321752 C -2.918322 -1.012921 -0.397635 H -3.612222 -1.128860 0.433758 H -2.197752 -1.829203 -0.421011 H -3.465189 -0.966337 -1.337124 Rotational constants (GHz): 1.8800500 0.9502600 0.7588000 Vibrational harmonic frequencies (cm-1): i311.3229 61.0719 68.5462 77.3531 96.1524 102.3745 142.9417 202.6895 241.6018 288.5655 310.9517 364.8695 482.3408 563.9979 589.9366 641.0709 778.8086 792.0441 837.7774 893.0246 954.8597 1072.8434 1131.8732 1148.8256 1186.9489 1203.8450 1237.3723 1243.7920 1352.6329 1427.9222 1459.7626 1478.3996 1488.7530 1516.6747 1651.9893 1812.6560 2951.1023 3027.6729 3066.4929 3149.3855 3167.1966 3219.5630 Zero-point correction (Hartree): 0.108183 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68207896 Electronic state : 2-A Cartesian coordinates (Angs): C 0.857106 2.132017 -0.299059 C -0.284060 0.514335 0.333910 O 2.001896 1.687286 -0.204204 H 0.327405 2.119216 -1.265449 H 0.445697 2.814463 0.460609 O -1.506814 0.880679 -0.051114 O 0.190386 -0.527350 -0.427331 H -0.046855 0.482681 1.389180 N 1.381196 -1.143516 0.062165 O 1.885365 -1.828435 -0.757564 O 1.676915 -0.922166 1.191736 O -2.460235 -0.003941 0.624307 C -3.069810 -0.775013 -0.394104 H -2.339006 -1.405812 -0.899488 H -3.581239 -0.131049 -1.108225 H -3.793902 -1.391520 0.137105 Rotational constants (GHz): 1.7999500 0.9458100 0.7104000 Vibrational harmonic frequencies (cm-1): i383.0369 45.1107 59.6151 71.1225 83.8400 103.2032 131.8406 221.3536 250.7275 263.2742 310.2906 412.4767 452.6933 522.7226 577.6855 648.3429 760.2764 780.1187 794.3672 880.0119 902.4800 1046.2027 1140.3568 1149.2956 1185.9662 1196.3354 1237.9144 1254.2462 1351.1232 1422.1785 1454.3348 1472.4121 1476.0882 1518.8186 1627.3132 1813.5693 2948.8787 3024.2897 3060.8291 3144.8359 3154.2326 3211.9047 Zero-point correction (Hartree): 0.107444 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68152202 Electronic state : 2-A Cartesian coordinates (Angs): C 0.332708 2.075146 -0.133993 C -0.317816 0.117566 0.107862 O 1.521690 2.003872 0.177526 H 0.024376 2.035261 -1.191687 H -0.415949 2.484952 0.562621 O -1.510459 0.124639 -0.480054 O 0.600222 -0.592423 -0.628605 H -0.274063 -0.003369 1.181689 N 1.831032 -0.851983 0.042833 O 2.682126 -1.170768 -0.711008 O 1.827669 -0.753509 1.228180 O -2.380077 -0.791104 0.257253 C -3.685976 -0.286387 0.072539 H -3.941128 -0.259614 -0.986289 H -3.789226 0.702789 0.518157 H -4.324095 -0.999744 0.590904 Rotational constants (GHz): 2.1510900 0.7798200 0.6437400 Vibrational harmonic frequencies (cm-1): i356.8615 23.8769 43.9070 67.4104 80.7481 110.4056 131.7275 219.9515 241.7270 292.1452 307.1883 325.2098 435.9539 543.7284 588.4790 669.7881 751.4751 793.5502 825.9956 881.0670 910.8897 1063.9124 1140.2942 1159.7462 1183.4851 1192.6507 1239.1383 1265.0064 1348.8402 1425.7660 1453.4145 1471.9673 1476.8527 1518.5857 1629.9154 1812.6506 2943.7879 3016.0641 3061.0009 3140.8531 3161.5058 3219.6488 Zero-point correction (Hartree): 0.107462 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68334425 Electronic state : 2-A Cartesian coordinates (Angs): C -1.049675 2.036822 -0.233582 C -0.104773 0.232683 0.182121 O -0.483616 2.869793 0.471030 H -0.810893 1.941581 -1.305500 H -2.010040 1.590971 0.080493 O -0.843524 -0.739088 -0.405048 O 1.071787 0.394276 -0.457700 H -0.129892 0.261035 1.264030 N 2.142170 -0.509247 0.015390 O 1.861778 -1.211111 0.929242 O 3.130819 -0.373220 -0.607464 O -1.884917 -1.079842 0.499872 C -3.008251 -1.387443 -0.306068 H -2.782937 -2.217729 -0.973832 H -3.326859 -0.513386 -0.873876 H -3.776989 -1.676573 0.406676 Rotational constants (GHz): 1.5835000 0.8916900 0.6279900 Vibrational harmonic frequencies (cm-1): i322.2054 35.6676 58.6666 64.0997 77.0574 82.1679 140.2626 178.0749 225.7163 277.4111 353.4131 409.6787 421.9978 501.9067 575.7381 646.7432 692.4378 776.9723 799.4209 919.5465 987.2041 1097.2829 1150.8008 1183.2444 1190.1902 1201.8622 1246.5144 1278.1177 1351.0322 1437.0698 1460.4375 1475.7043 1480.6620 1518.7334 1631.0600 1832.8790 2928.4641 3001.9256 3064.1283 3143.2529 3172.2486 3205.0169 Zero-point correction (Hartree): 0.107700 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68414077 Electronic state : 2-A Cartesian coordinates (Angs): C 2.356075 -0.751856 -0.298630 C 0.519799 -0.239411 0.568852 O 2.380471 -1.978270 -0.209036 H 2.063974 -0.257257 -1.238210 H 2.895266 -0.117840 0.423860 O 0.574402 1.054042 0.934899 O -0.326693 -0.552885 -0.454529 H 0.520884 -0.885128 1.436382 N -1.698418 -0.826068 -0.036000 O -1.908182 -0.805714 1.133437 O -2.405457 -1.030784 -0.957147 O 0.809365 1.855129 -0.224424 C -0.337326 2.668837 -0.398309 H -0.524295 3.260799 0.496398 H -1.208955 2.065012 -0.651855 H -0.080483 3.319323 -1.231658 Rotational constants (GHz): 1.3909300 1.1173200 0.7409100 Vibrational harmonic frequencies (cm-1): i369.7791 43.9539 52.8000 61.0936 80.3228 100.2739 152.9402 171.3975 221.9228 290.2081 299.9155 418.6091 490.9224 553.6738 611.6624 647.6426 727.8586 786.4237 801.0198 872.5645 921.5038 1078.9440 1141.3009 1153.7085 1180.1281 1183.4813 1237.2556 1240.7200 1363.1801 1438.2390 1459.8099 1478.3089 1479.6074 1512.2349 1633.5706 1816.0930 2950.0753 3026.9692 3062.1980 3142.6380 3166.7906 3224.8071 Zero-point correction (Hartree): 0.107704 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68409202 Electronic state : 2-A Cartesian coordinates (Angs): C -1.133788 2.231895 -0.214900 C -0.274020 0.361745 0.052842 O -0.662745 2.923129 0.687534 H -0.738303 2.293502 -1.241932 H -2.134156 1.777819 -0.118968 O -0.913191 -0.493030 -0.783273 O 0.990809 0.592892 -0.367111 H -0.462180 0.228961 1.111028 N 1.953636 -0.431673 0.059974 O 3.027938 -0.234030 -0.375883 O 1.527377 -1.285611 0.769555 O -2.100375 -0.923977 -0.137357 C -1.882192 -2.276617 0.239413 H -1.054323 -2.350665 0.944875 H -1.691319 -2.888353 -0.640867 H -2.813679 -2.576669 0.714204 Rotational constants (GHz): 1.3338500 1.1029500 0.6630400 Vibrational harmonic frequencies (cm-1): i342.1247 55.2562 58.1787 68.7615 71.7226 100.1081 138.7339 184.4586 224.3126 292.7321 400.9548 411.7749 421.0947 506.4618 577.5518 642.9830 705.1270 780.4396 800.8812 914.9408 979.4718 1082.5815 1155.8405 1181.3216 1194.7575 1204.6521 1243.0830 1244.3763 1343.6458 1433.6715 1459.8250 1476.7102 1478.1396 1518.5356 1630.3156 1824.9127 2939.9150 3012.9450 3064.1514 3146.4552 3170.2943 3197.8354 Zero-point correction (Hartree): 0.107848 2-ONO2-2-OOCH3-1-ethoxyl_ts1.mtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68125082 Electronic state : 2-A Cartesian coordinates (Angs): C -0.073346 1.737534 0.239407 C -0.256158 -0.362866 0.308363 O 0.755844 1.896621 -0.656113 H -1.152137 1.850065 0.041316 H 0.222566 1.802228 1.298349 O -1.379865 -0.703631 -0.350988 O 0.780337 -0.851397 -0.437090 H -0.244491 -0.538436 1.380475 N 2.056318 -0.485982 0.062139 O 2.915837 -0.694239 -0.718118 O 2.089339 -0.079157 1.182377 O -2.454287 -0.451409 0.549332 C -3.561085 -0.125956 -0.273598 H -3.795226 -0.954419 -0.940465 H -3.363081 0.781250 -0.843305 H -4.375955 0.034607 0.428432 Rotational constants (GHz): 2.6129500 0.7601500 0.6762300 Vibrational harmonic frequencies (cm-1): i280.5042 41.3093 70.8323 78.2531 100.2160 122.0507 158.7496 209.6765 235.0303 262.4837 321.8854 375.9241 428.6663 499.9877 649.9280 680.0592 751.0079 786.6721 892.3133 983.3860 1013.5957 1101.4614 1135.6942 1183.7132 1187.9983 1206.9724 1241.9750 1288.4585 1349.8020 1420.3709 1459.3305 1474.1898 1479.4993 1519.8245 1637.0863 1811.6303 2945.1975 3014.2104 3066.6417 3147.3072 3149.7812 3172.9205 Zero-point correction (Hartree): 0.108569 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67472070 Electronic state : 2-A Cartesian coordinates (Angs): C -2.361301 -0.097488 0.040711 C -0.592519 -0.346154 1.112307 O -2.114511 -0.408092 -1.124336 H -2.871123 -0.815830 0.703717 H -2.419673 0.960276 0.345578 O -0.011438 -1.476635 0.664206 O 0.218001 0.756407 1.210805 H -1.063469 -0.529534 2.071254 N 0.595459 1.406939 -0.040413 O -0.292924 1.718092 -0.748256 O 1.763348 1.589987 -0.104308 O 0.604595 -1.184994 -0.588339 C 1.953430 -1.608337 -0.470525 H 1.998463 -2.675301 -0.257043 H 2.472922 -1.033210 0.295746 H 2.380431 -1.401220 -1.449508 Rotational constants (GHz): 1.5949600 1.3496000 0.9874700 Vibrational harmonic frequencies (cm-1): i354.0205 59.9919 70.0145 92.9025 125.2702 137.4011 174.6706 204.4324 228.1941 295.1351 333.0074 405.3479 496.3462 560.6067 646.5103 686.7975 714.9226 796.5794 855.3419 898.0319 980.5320 1078.8263 1117.2989 1137.2626 1184.4351 1187.9783 1238.4122 1255.0908 1358.0563 1429.6037 1460.0650 1475.1091 1477.0731 1513.1650 1617.0405 1829.9756 2939.0259 3006.2785 3063.6684 3146.1126 3168.1818 3191.3917 Zero-point correction (Hartree): 0.108523 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67886044 Electronic state : 2-A Cartesian coordinates (Angs): C 0.247229 1.736420 -0.667468 C 0.198149 -0.395801 -1.003630 O -0.164568 1.884564 0.478130 H 1.325154 1.761054 -0.897492 H -0.426450 1.860741 -1.531715 O 0.995968 -1.051707 -0.129118 O -1.101575 -0.754675 -0.935355 H 0.548685 -0.342858 -2.030359 N -1.806749 -0.390386 0.323971 O -2.891697 0.005424 0.094070 O -1.225187 -0.614320 1.321989 O 2.321410 -0.604652 -0.365246 C 2.742641 0.005273 0.850362 H 2.768023 -0.732793 1.650307 H 2.081507 0.830919 1.114689 H 3.747393 0.363214 0.635415 Rotational constants (GHz): 2.1880200 0.9501000 0.8583300 Vibrational harmonic frequencies (cm-1): i255.6363 25.7838 60.1382 80.4945 122.4680 143.6561 169.5645 209.9829 229.0663 254.4154 334.9333 406.5744 450.8036 477.9547 522.6153 652.9129 703.0071 773.7480 842.5159 954.0346 990.7800 1079.3882 1125.4481 1169.0796 1192.4036 1204.9906 1256.5079 1267.8608 1335.9487 1430.9666 1462.4421 1475.2425 1492.7935 1530.6621 1660.5086 1850.9027 2941.8337 3010.6550 3063.3970 3147.5115 3156.8126 3167.6151 Zero-point correction (Hartree): 0.108050 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67775783 Electronic state : 2-A Cartesian coordinates (Angs): C -1.003046 1.940104 -0.019316 C -0.137782 0.495607 1.206884 O -1.517973 1.329777 -0.958787 H -1.632077 2.287673 0.815851 H -0.040856 2.460676 -0.141992 O -0.938307 -0.587136 1.161740 O 1.203161 0.287160 1.034316 H -0.290806 1.020203 2.143522 N 1.675476 -0.036413 -0.311460 O 2.513950 -0.865469 -0.282131 O 1.221250 0.603726 -1.192200 O -0.631440 -1.333901 -0.009621 C -1.876659 -1.698586 -0.590507 H -2.429949 -0.810934 -0.885202 H -2.442743 -2.318391 0.103790 H -1.592102 -2.280334 -1.464655 Rotational constants (GHz): 1.7061700 1.1905200 1.0012600 Vibrational harmonic frequencies (cm-1): i316.6516 54.3134 76.5190 101.4198 135.7962 166.1620 173.5083 206.8877 217.5608 308.5684 321.3415 402.8535 471.5015 551.5158 643.0930 679.4307 734.0430 799.5063 847.7750 901.0900 992.7810 1073.1163 1128.2038 1139.5155 1188.5944 1200.7389 1242.1734 1253.9274 1360.4404 1433.4354 1459.3614 1475.0440 1476.3044 1516.6156 1617.1885 1837.2132 2948.3050 3020.1677 3072.1484 3159.1823 3181.4590 3185.0129 Zero-point correction (Hartree): 0.108791 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68159597 Electronic state : 2-A Cartesian coordinates (Angs): C -0.577809 1.665531 0.456863 C -0.042084 -0.387399 0.246234 O -1.001126 1.991195 -0.648265 H -1.269673 1.389050 1.271397 H 0.445215 1.923373 0.775865 O -1.055709 -0.994701 -0.396019 O 1.038822 -0.463583 -0.597321 H 0.116762 -0.639833 1.290142 N 2.284991 -0.212174 0.008159 O 3.175586 -0.269327 -0.766821 O 2.283162 0.020644 1.179940 O -2.149174 -1.017142 0.511564 C -3.231114 -0.380106 -0.161729 H -3.501807 -0.946171 -1.051595 H -2.970088 0.645300 -0.419113 H -4.041801 -0.411342 0.563370 Rotational constants (GHz): 2.4626000 0.7536500 0.6681900 Vibrational harmonic frequencies (cm-1): i292.7929 51.4123 68.5099 79.7327 96.2845 127.7044 173.8826 180.9783 216.6511 244.5578 332.5740 404.7869 435.0796 498.0104 621.0534 696.9808 752.0349 793.0830 906.4082 973.5923 1007.4166 1081.6680 1123.7625 1170.6270 1194.1250 1215.1629 1250.2217 1277.6070 1343.8250 1412.0286 1461.0634 1473.7347 1485.2928 1530.6297 1649.6618 1796.9253 2935.7562 3005.0328 3067.0891 3154.7289 3159.4367 3169.6312 Zero-point correction (Hartree): 0.108483 2-ONO2-2-OOCH3-1-ethoxyl_ts1.pptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68379703 Electronic state : 2-A Cartesian coordinates (Angs): C -0.231930 1.978425 0.205505 C 0.238585 0.285909 -0.911659 O -0.688963 1.497175 1.246539 H 0.804700 2.344109 0.163596 H -0.913322 2.361159 -0.570861 O 1.566888 0.194778 -1.017659 O -0.285402 -0.775522 -0.200315 H -0.224185 0.504947 -1.866727 N -1.689302 -0.726377 -0.054378 O -2.083272 -1.475770 0.768740 O -2.274057 0.006940 -0.792080 O 2.145202 0.182057 0.294201 C 2.734476 -1.094464 0.475774 H 3.482772 -1.282661 -0.293073 H 1.975182 -1.874763 0.482714 H 3.210017 -1.024648 1.451873 Rotational constants (GHz): 2.0158200 0.9806400 0.8399700 Vibrational harmonic frequencies (cm-1): i334.6441 63.4387 79.0879 86.6673 112.5153 135.4260 166.5865 217.9722 264.3183 271.1367 313.7940 415.0677 484.5950 565.3616 631.9157 646.1750 783.8135 799.5811 854.2081 915.1851 974.0186 1072.9669 1134.8582 1147.6684 1185.4013 1210.9095 1236.7827 1245.8858 1352.8619 1423.6740 1458.6046 1473.1033 1477.3837 1515.2715 1617.3524 1803.7195 2953.0818 3030.9651 3066.7132 3149.6814 3168.7658 3194.7853 Zero-point correction (Hartree): 0.108672 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68076804 Electronic state : 2-A Cartesian coordinates (Angs): C 1.334366 -2.066973 0.582020 C 0.259640 -0.314828 0.348101 O 1.260155 -2.650121 -0.497501 H 2.225696 -1.469665 0.839958 H 0.703111 -2.375778 1.433244 O 0.851408 0.424938 -0.614706 O -0.945995 -0.779962 -0.065456 H 0.345287 0.075020 1.357391 N -2.018824 0.206610 0.032713 O -1.736077 1.242923 0.546308 O -3.030730 -0.195937 -0.413199 O 1.942779 1.106111 -0.016755 C 1.635171 2.489984 -0.101846 H 0.731843 2.718295 0.464059 H 1.521292 2.788227 -1.142803 H 2.497163 2.984908 0.339969 Rotational constants (GHz): 1.4118700 1.0924000 0.6633200 Vibrational harmonic frequencies (cm-1): i358.7078 37.2710 54.5330 68.6559 72.2284 88.7313 128.6153 183.7450 229.7686 281.0568 382.4695 419.8769 442.9141 503.2036 606.5760 653.6853 710.8337 785.3691 806.9935 925.8146 983.2446 1086.9777 1139.3297 1180.6146 1192.3258 1210.0470 1250.4341 1264.5502 1342.7545 1433.6220 1459.8402 1476.8150 1477.8349 1517.6912 1625.4900 1819.6733 2924.8094 2992.7684 3063.6623 3145.6832 3165.8192 3169.1028 Zero-point correction (Hartree): 0.107770 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68377487 Electronic state : 2-A Cartesian coordinates (Angs): C -1.258071 1.702286 0.685937 C -0.004599 0.090315 0.421118 O -1.668197 1.995996 -0.438957 H -1.886389 1.103869 1.368762 H -0.458710 2.288009 1.167515 O -0.613944 -0.782197 -0.405577 O 1.079948 0.638289 -0.178187 H 0.080022 -0.217693 1.458692 N 2.302485 -0.164473 -0.052419 O 2.219812 -1.141287 0.616838 O 3.199949 0.315484 -0.643592 O -1.677677 -1.376693 0.320247 C -2.857085 -1.123089 -0.437708 H -2.787033 -1.606490 -1.410831 H -3.015762 -0.051390 -0.550831 H -3.650116 -1.578809 0.151366 Rotational constants (GHz): 2.1683000 0.8156000 0.6509400 Vibrational harmonic frequencies (cm-1): i322.9619 59.8477 65.9965 84.6968 94.3799 118.8843 155.2977 184.9480 218.4172 286.1903 371.8157 415.1243 461.9212 491.3171 616.7592 651.5881 711.1398 781.1408 809.5738 947.2365 983.6066 1078.3805 1140.4348 1188.1461 1196.4346 1209.3113 1253.8124 1278.9339 1345.9787 1433.2563 1462.4966 1474.0996 1475.5661 1528.5811 1620.0739 1827.9605 2931.0555 3003.7145 3067.0927 3153.7288 3165.5940 3169.0730 Zero-point correction (Hartree): 0.108244 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67984420 Electronic state : 2-A Cartesian coordinates (Angs): C 2.069101 -1.529511 0.183867 C 0.350969 -0.466313 0.729955 O 2.428674 -1.082196 -0.900916 H 2.566377 -1.217380 1.117232 H 1.489335 -2.467405 0.238747 O 0.671719 0.799735 1.033227 O -0.441620 -0.663922 -0.367208 H 0.091312 -1.008707 1.631483 N -1.862316 -0.498866 -0.108997 O -2.178686 -0.307989 1.022254 O -2.504095 -0.588369 -1.094716 O 1.151171 1.464971 -0.133994 C 0.220355 2.488829 -0.431981 H 0.098496 3.158999 0.418085 H -0.740569 2.071234 -0.735113 H 0.671407 3.019452 -1.267677 Rotational constants (GHz): 1.6748500 1.0157400 0.7991800 Vibrational harmonic frequencies (cm-1): i371.7085 43.0653 47.9171 56.6491 77.7013 98.2894 138.3752 182.4722 219.5064 279.9768 307.0298 427.1845 496.9009 548.2417 639.3948 672.4127 725.7201 784.9441 808.8216 879.8841 921.6470 1079.2058 1136.3442 1145.4054 1178.9377 1196.2664 1241.6158 1257.3412 1362.1740 1438.9465 1458.4539 1479.0522 1479.7612 1509.3816 1630.7138 1809.6543 2929.4072 2999.6569 3058.8970 3136.3549 3167.0054 3194.2132 Zero-point correction (Hartree): 0.107632 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ptmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68347789 Electronic state : 2-A Cartesian coordinates (Angs): C -1.482533 1.881350 0.263445 C -0.016853 0.471385 0.738614 O -2.141335 1.370644 -0.641529 H -1.850480 1.857985 1.302725 H -0.716173 2.642003 0.044703 O -0.628163 -0.713442 0.879960 O 0.830010 0.630214 -0.312483 H 0.312336 0.832404 1.707277 N 2.127944 -0.029315 -0.142217 O 2.330790 -0.517885 0.921652 O 2.788923 0.045077 -1.114058 O -0.944282 -1.254456 -0.395527 C -2.286836 -1.707453 -0.305003 H -2.956511 -0.868708 -0.129497 H -2.377890 -2.469745 0.468056 H -2.477099 -2.141639 -1.284201 Rotational constants (GHz): 2.0341100 0.8951300 0.7541900 Vibrational harmonic frequencies (cm-1): i330.2145 38.3493 58.8394 67.5566 117.8579 140.5573 151.3786 196.3732 224.8544 286.0949 309.0762 409.8532 474.6832 524.2413 616.0846 682.1209 739.2383 785.0506 801.1390 889.3909 929.2446 1072.7346 1140.0116 1159.9296 1187.2274 1216.3185 1248.7367 1257.2708 1362.8523 1444.5357 1461.1963 1477.1459 1479.5974 1512.4372 1629.5254 1821.9496 2938.1645 3009.0618 3069.9322 3157.4210 3175.2775 3179.3079 Zero-point correction (Hartree): 0.108082 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68249733 Electronic state : 2-A Cartesian coordinates (Angs): C 0.572718 1.759624 0.244091 C 0.062949 -0.006097 -0.738092 O 1.667913 2.039062 -0.253546 H -0.348025 2.257229 -0.107885 H 0.505626 1.296503 1.237841 O 0.598332 -1.028162 -0.033856 O -1.285740 -0.148486 -0.957701 H 0.557499 0.232311 -1.670970 N -2.121593 -0.158578 0.202541 O -1.595552 0.050595 1.248253 O -3.248666 -0.376810 -0.074063 O 1.939736 -1.192717 -0.474589 C 2.781196 -0.902442 0.634900 H 2.535461 -1.553438 1.472277 H 2.711316 0.150388 0.903102 H 3.779908 -1.127318 0.266473 Rotational constants (GHz): 2.1890100 0.8435300 0.7205100 Vibrational harmonic frequencies (cm-1): i301.2374 52.3502 56.0669 80.9979 96.5829 130.3127 162.0117 211.3587 227.9274 302.7894 376.0648 388.4422 461.2352 504.7091 626.5695 651.8523 762.5005 801.6043 856.1548 951.2083 994.0135 1077.5009 1133.8945 1147.7431 1184.0948 1196.5362 1247.7011 1259.3133 1349.9112 1425.5417 1458.5615 1471.9717 1485.9399 1509.8059 1619.7242 1812.9189 2937.2595 3039.8043 3069.1632 3158.4251 3169.1278 3207.6432 Zero-point correction (Hartree): 0.108571 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67973824 Electronic state : 2-A Cartesian coordinates (Angs): C 2.175412 -0.442258 -0.503257 C 0.726289 0.166826 0.848313 O 3.145888 0.219682 -0.124878 H 2.072205 -1.502865 -0.224399 H 1.575448 -0.121869 -1.368242 O 0.317183 1.397551 0.479357 O -0.275465 -0.743279 1.118242 H 1.391301 0.236089 1.699094 N -0.996481 -1.264042 -0.016077 O -0.344768 -1.634628 -0.932529 O -2.162777 -1.303009 0.179525 O -0.554587 1.259157 -0.643035 C -1.732639 1.980096 -0.315500 H -1.495940 3.026154 -0.128076 H -2.229122 1.532034 0.545121 H -2.356683 1.886971 -1.201744 Rotational constants (GHz): 1.7517400 1.1397700 0.8380700 Vibrational harmonic frequencies (cm-1): i358.7007 52.6452 65.6518 102.6531 116.4997 148.2281 177.2724 190.4337 229.7923 289.5849 344.5930 413.9057 489.3263 562.0720 608.7278 662.0744 745.5398 812.2503 867.9166 899.9244 972.0134 1077.7225 1091.4996 1145.4068 1179.1574 1189.2360 1238.1742 1247.5937 1359.2865 1431.4195 1460.2779 1469.6098 1475.9111 1515.5737 1610.9084 1813.7119 2954.0178 3036.0298 3064.8669 3148.3008 3169.4039 3214.4387 Zero-point correction (Hartree): 0.108540 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67763385 Electronic state : 2-A Cartesian coordinates (Angs): C 0.660940 1.727441 0.213943 C 0.131811 -0.085921 -0.641242 O 1.753796 1.956218 -0.317706 H -0.255578 2.204997 -0.173159 H 0.600973 1.342664 1.239762 O 0.499387 -1.098569 0.189819 O -1.182692 -0.221763 -0.985399 H 0.712561 0.071988 -1.544039 N -2.131115 -0.100130 0.098486 O -3.197010 -0.495900 -0.216662 O -1.733265 0.383688 1.105388 O 1.760904 -0.837636 0.778357 C 2.785679 -1.118608 -0.163678 H 2.820642 -0.360094 -0.946148 H 2.660084 -2.119891 -0.573712 H 3.699575 -1.064527 0.423394 Rotational constants (GHz): 2.2856200 0.8604800 0.7318800 Vibrational harmonic frequencies (cm-1): i340.6407 54.7123 72.1736 83.5651 128.8305 131.4305 185.8022 226.8469 238.5009 307.0563 346.8008 415.1007 480.1429 513.6346 603.0793 643.6042 747.4312 805.5957 845.1975 960.4703 983.4636 1086.2885 1150.5655 1153.7035 1178.6806 1190.7538 1229.3532 1249.0068 1351.1346 1427.3822 1453.4105 1467.6198 1491.7298 1505.3802 1604.9941 1824.7233 2943.6955 3058.3874 3061.5042 3143.4214 3169.1107 3172.8491 Zero-point correction (Hartree): 0.108639 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67957496 Electronic state : 2-A Cartesian coordinates (Angs): C 1.281986 -1.442303 -0.589504 C 0.247300 -0.539398 0.987090 O 2.429624 -1.464277 -0.139688 H 0.632861 -2.332489 -0.549157 H 0.975227 -0.677808 -1.316498 O 0.741243 0.704011 1.116397 O -1.124692 -0.663172 0.945297 H 0.632587 -1.175622 1.773971 N -1.797154 -0.203743 -0.247286 O -2.754171 0.439596 -0.000338 O -1.354018 -0.589373 -1.277923 O 0.349599 1.480839 -0.015952 C 1.558610 1.982145 -0.571077 H 2.224020 1.163821 -0.845439 H 2.047825 2.648184 0.137967 H 1.239496 2.536445 -1.451234 Rotational constants (GHz): 1.8028200 1.0695000 0.8794700 Vibrational harmonic frequencies (cm-1): i342.3048 37.1772 57.9863 91.8440 112.0085 147.2813 185.8829 215.8578 225.7875 283.2762 345.9842 380.3071 495.1503 568.3510 605.3498 655.8407 744.2323 809.1444 865.4148 886.8362 975.2810 1061.9775 1091.6410 1138.4401 1183.0810 1194.4069 1238.8310 1248.2864 1359.5663 1433.4962 1459.5432 1473.0867 1478.9795 1527.0912 1625.7260 1820.8334 2956.8153 3046.1315 3064.5013 3147.5964 3168.6438 3211.2553 Zero-point correction (Hartree): 0.108484 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67895388 Electronic state : 2-A Cartesian coordinates (Angs): C 2.365986 0.244364 0.293846 C 0.570893 -0.403550 -0.523173 O 3.160513 -0.575961 -0.171568 H 2.258982 1.242732 -0.161672 H 1.990730 0.148159 1.322342 O 0.055233 -1.140367 0.471265 O -0.220326 0.636638 -0.986646 H 0.962880 -0.923289 -1.388300 N -0.706010 1.529942 0.011505 O -1.696026 2.082497 -0.329349 O -0.067584 1.620018 1.010270 O -0.889929 -2.070107 -0.134436 C -2.181150 -1.652692 0.265820 H -2.440705 -0.686373 -0.170386 H -2.254508 -1.620933 1.351975 H -2.844716 -2.420370 -0.129739 Rotational constants (GHz): 1.4926500 1.1624800 0.7477400 Vibrational harmonic frequencies (cm-1): i428.6827 45.6218 57.6477 67.8874 111.0780 129.6484 168.7943 182.9096 230.2022 275.8073 287.5333 443.9632 489.8589 588.9586 605.1084 618.0412 748.2494 809.1815 827.4115 867.8562 912.3522 1052.1637 1080.4957 1151.6796 1173.1859 1184.6718 1239.1363 1248.3514 1355.8396 1423.9202 1454.7717 1469.8407 1480.2830 1513.9251 1610.9253 1803.4247 2950.0914 3044.3843 3053.4395 3134.0560 3155.9066 3205.6640 Zero-point correction (Hartree): 0.107653 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67588053 Electronic state : 2-A Cartesian coordinates (Angs): C -0.653967 1.606060 -0.753969 C -0.080260 -0.280770 -0.001667 O -1.447164 2.043143 0.078092 H 0.399274 1.935953 -0.747562 H -1.006409 1.140165 -1.687302 O -0.933559 -1.228813 -0.454360 O 1.145841 -0.612915 -0.524367 H -0.098849 -0.002685 1.046415 N 2.266772 -0.125709 0.190932 O 2.049665 0.530193 1.162350 O 3.284806 -0.449318 -0.316013 O -2.266700 -0.738794 -0.461220 C -2.771957 -0.725658 0.865078 H -2.318830 0.074220 1.451398 H -2.637876 -1.700647 1.332129 H -3.830720 -0.512808 0.735882 Rotational constants (GHz): 2.3017300 0.7811000 0.6754900 Vibrational harmonic frequencies (cm-1): i299.3910 37.0045 58.3612 73.9155 111.3813 130.3490 160.8391 194.4023 259.8997 281.0198 344.4718 350.9225 446.9739 495.7412 631.4109 676.4346 747.9063 791.3492 891.4536 964.6100 974.6349 1082.5841 1142.3215 1160.5974 1179.7125 1217.6934 1228.9034 1243.3430 1339.5949 1411.4237 1451.5514 1476.7040 1490.8655 1504.0403 1628.3820 1801.1726 2936.7905 3016.5634 3061.3934 3143.5408 3168.3178 3173.7581 Zero-point correction (Hartree): 0.108173 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68275987 Electronic state : 2-A Cartesian coordinates (Angs): C -0.503243 1.832423 -0.420148 C -0.016955 -0.208469 0.088728 O -1.595113 2.031469 0.097503 H 0.426410 2.188888 0.055557 H -0.416565 1.549317 -1.482341 O -0.999170 -0.956909 -0.436747 O 1.144663 -0.502711 -0.590713 H 0.029235 -0.126917 1.166144 N 2.341790 -0.201732 0.098742 O 2.237707 0.241920 1.200818 O 3.298959 -0.434316 -0.556301 O -2.001530 -1.097717 0.566605 C -3.230599 -0.715476 -0.038312 H -3.452226 -1.368897 -0.881046 H -3.196884 0.330812 -0.333686 H -3.961838 -0.865829 0.753253 Rotational constants (GHz): 2.3540200 0.7344100 0.6284300 Vibrational harmonic frequencies (cm-1): i253.5895 18.0812 50.8865 63.9725 78.3510 135.3159 137.3234 169.8614 242.4199 293.4399 326.7583 343.2055 408.5782 499.0399 635.1304 667.5093 743.0973 783.0676 893.4064 924.2340 987.4566 1077.4274 1130.1254 1159.1116 1191.2816 1209.6594 1252.0757 1276.3813 1343.0127 1412.9912 1458.9045 1476.3089 1494.0157 1518.8995 1661.9176 1797.3486 2937.2589 3006.3626 3070.1946 3158.5771 3175.0446 3213.5914 Zero-point correction (Hartree): 0.108034 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68411260 Electronic state : 2-A Cartesian coordinates (Angs): C -0.652134 1.611261 -0.649493 C -0.008000 0.024573 0.629761 O -1.576959 2.142379 -0.042961 H 0.359733 2.049926 -0.637608 H -0.840921 0.864745 -1.438349 O -1.071440 -0.710838 0.943600 O 0.918308 -0.674300 -0.129524 H 0.374379 0.578200 1.476154 N 2.241879 -0.194804 -0.057905 O 2.450974 0.727475 0.671714 O 2.973403 -0.798666 -0.765064 O -1.645581 -1.265269 -0.247176 C -3.002927 -0.840120 -0.250364 H -3.064344 0.246675 -0.289081 H -3.521388 -1.229437 0.624813 H -3.411875 -1.287014 -1.154728 Rotational constants (GHz): 2.1897900 0.8157500 0.6720800 Vibrational harmonic frequencies (cm-1): i299.3211 44.3225 63.6894 80.1715 94.0016 128.0916 163.5685 196.9895 251.0801 284.6575 325.3909 336.2941 480.2227 555.9221 615.4720 655.2886 783.7804 795.7418 844.6333 917.1457 957.5230 1057.3753 1110.8446 1141.8447 1194.7268 1218.5356 1247.4312 1255.7421 1350.4017 1424.0221 1459.5324 1473.9822 1493.5262 1527.5257 1649.3823 1791.8896 2944.7525 3015.1801 3063.7959 3150.4232 3164.6639 3224.6756 Zero-point correction (Hartree): 0.108291 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ttmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68236201 Electronic state : 2-A Cartesian coordinates (Angs): C -1.460323 -2.054479 0.006359 C -0.252056 -0.394882 -0.151714 O -2.564450 -1.661640 -0.375063 H -0.805068 -2.634802 -0.664477 H -1.233219 -2.145216 1.080829 O -0.669589 0.521055 0.746513 O 0.932322 -0.941797 0.226724 H -0.408291 -0.144219 -1.194087 N 2.104399 -0.112246 -0.090799 O 1.891207 0.871303 -0.722541 O 3.098858 -0.576071 0.334468 O -1.691320 1.297294 0.142560 C -1.145761 2.594965 -0.041594 H -0.294618 2.563980 -0.722231 H -0.855590 3.025412 0.915843 H -1.961400 3.165804 -0.479880 Rotational constants (GHz): 1.6543300 0.9692300 0.6547400 Vibrational harmonic frequencies (cm-1): i361.2023 48.2242 60.1967 63.7640 73.9409 95.8029 117.0954 197.7326 227.7455 298.3170 382.0700 412.7087 418.3104 492.6901 564.6292 664.4471 701.1958 778.8232 799.3345 917.1525 980.7327 1083.1813 1147.3707 1176.1834 1188.4723 1210.1849 1241.3559 1256.7664 1346.3082 1432.7367 1458.7708 1473.8167 1477.6206 1517.6296 1619.7177 1824.7294 2938.2688 3011.1364 3062.3788 3143.1328 3168.3792 3193.4861 Zero-point correction (Hartree): 0.107681 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68409201 Electronic state : 2-A Cartesian coordinates (Angs): C -1.134201 2.231599 -0.214938 C -0.274001 0.361713 0.052933 O -0.663314 2.923023 0.687438 H -0.738714 2.293173 -1.241969 H -2.134489 1.777372 -0.118975 O -0.912952 -0.493239 -0.783184 O 0.990806 0.593082 -0.366997 H -0.462128 0.228905 1.111115 N 1.953751 -0.431375 0.060006 O 3.027934 -0.233804 -0.376186 O 1.527705 -1.285174 0.769879 O -2.100234 -0.924195 -0.137470 C -1.882053 -2.276823 0.239337 H -1.054722 -2.350771 0.945441 H -1.690389 -2.888419 -0.640863 H -2.813840 -2.577121 0.713376 Rotational constants (GHz): 1.3339200 1.1028800 0.6630400 Vibrational harmonic frequencies (cm-1): i342.1432 55.2797 57.9379 68.7260 71.7057 100.0783 138.7136 184.4613 224.1996 292.7410 400.9100 411.7707 421.1259 506.4939 577.6041 643.0132 705.1018 780.4573 800.9019 914.9656 979.4887 1082.6025 1155.8413 1181.3347 1194.7452 1204.6259 1243.0796 1244.3733 1343.6280 1433.6616 1459.7948 1476.6765 1478.1308 1518.5402 1630.2969 1824.9039 2939.9569 3012.9848 3064.1684 3146.4774 3170.3270 3197.8874 Zero-point correction (Hartree): 0.107848 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -622.85642309 E(CCSD/Aug-CC-pVTZ) (Hartree): -622.74940124 T1 diagnostic: 0.025385 E(MP2/Aug-CC-pVTZ) (Hartree): -622.72982267 E(MP3/Aug-CC-pVTZ) (Hartree): -622.71980625 E(PMP2/Aug-CC-pVTZ) (Hartree): -622.74452682 E(PMP3/Aug-CC-pVTZ) (Hartree): -622.73005665 E(PUHF/Aug-CC-pVTZ) (Hartree): -620.59554560 E(UHF/Aug-CC-pVTZ) (Hartree): -620.57779153 E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68689356 Electronic state : 2-A Cartesian coordinates (Angs): C -1.144771 1.974127 -0.014834 C 0.003261 0.275066 0.240203 O -2.266251 1.634131 0.369808 H -0.482733 2.573360 0.630691 H -0.898430 1.995268 -1.088336 O -0.583007 -0.701728 -0.476740 O 1.164821 0.675910 -0.325740 H -0.055488 0.169924 1.316524 N 2.333319 -0.165315 0.030834 O 3.301527 0.171343 -0.547093 O 2.131003 -1.016962 0.829065 O -1.548348 -1.323405 0.356397 C -2.750123 -1.388178 -0.400808 H -2.594610 -1.982279 -1.300419 H -3.103694 -0.386254 -0.632343 H -3.446442 -1.893213 0.265101 Rotational constants (GHz): 2.2386400 0.7898900 0.6327200 Vibrational harmonic frequencies (cm-1): i313.9663 57.8388 61.3062 71.3520 97.6073 109.8001 142.5037 194.6326 217.7737 309.5394 357.0851 402.7430 418.6730 485.5883 560.8887 670.6832 688.1698 773.4883 795.3052 922.6461 982.9400 1082.0274 1151.0057 1182.5068 1193.8504 1205.5205 1242.7927 1282.0097 1351.4862 1434.2143 1459.4554 1476.3952 1478.9742 1514.7124 1626.0948 1834.3769 2947.5838 3019.5044 3070.9014 3158.8948 3175.6863 3198.8930 Zero-point correction (Hartree): 0.108002 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68313741 Electronic state : 2-A Cartesian coordinates (Angs): C 2.074596 -1.218365 -0.626039 C 0.446139 -0.469647 0.429020 O 2.980486 -1.218773 0.207467 H 1.534544 -2.146439 -0.874066 H 1.981649 -0.401892 -1.359323 O 0.717100 0.775316 0.841308 O -0.521358 -0.609131 -0.529333 H 0.424999 -1.150899 1.269132 N -1.885971 -0.648759 -0.007841 O -2.685462 -0.707764 -0.872932 O -1.998895 -0.621002 1.174272 O 0.921832 1.613380 -0.296053 C -0.054425 2.635732 -0.220569 H 0.027900 3.174343 0.722374 H -1.058453 2.227806 -0.343728 H 0.183684 3.295874 -1.051801 Rotational constants (GHz): 1.6714300 0.9630000 0.7261600 Vibrational harmonic frequencies (cm-1): i368.9325 44.5228 47.9050 50.8613 78.1226 115.9058 140.0106 182.3663 226.7754 290.6271 304.0921 419.3476 482.5166 530.9569 596.0378 655.9694 731.6510 783.6486 798.8707 877.5216 920.8917 1082.7664 1128.6472 1150.7961 1183.9796 1197.7269 1242.4753 1246.9907 1363.1744 1438.9754 1461.7203 1478.7153 1479.8320 1512.8045 1624.8627 1815.9969 2949.6815 3024.7094 3060.4892 3139.6121 3167.3183 3220.1416 Zero-point correction (Hartree): 0.107643 2-ONO2-2-OOCH3-1-ethoxyl_ts1.tttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.68600064 Electronic state : 2-A Cartesian coordinates (Angs): C -1.404633 1.675291 -0.462505 C -0.029277 0.435448 0.488680 O -2.381754 1.676394 0.288171 H -0.696211 2.518418 -0.472046 H -1.373136 1.020088 -1.348160 O -0.638694 -0.714943 0.793245 O 0.915044 0.409542 -0.495364 H 0.196686 0.991509 1.389708 N 2.244393 -0.015341 -0.047256 O 3.006581 -0.082846 -0.942768 O 2.365125 -0.213302 1.116963 O -1.046421 -1.379533 -0.401920 C -2.443720 -1.604500 -0.255400 H -2.975147 -0.658625 -0.159172 H -2.634347 -2.246663 0.603390 H -2.721858 -2.117267 -1.174190 Rotational constants (GHz): 2.1399200 0.8182400 0.6964000 Vibrational harmonic frequencies (cm-1): i339.3400 46.4267 65.3797 75.1363 109.3069 126.5140 158.2277 183.5738 224.4218 295.6018 299.3164 400.2484 486.9162 523.7091 611.1003 650.1946 739.5289 785.1136 795.8987 876.4765 926.8004 1060.6056 1130.8028 1151.9960 1194.5082 1209.6997 1244.9894 1249.6491 1363.5845 1440.2952 1462.9194 1475.3290 1480.1967 1528.7033 1626.8867 1823.6220 2951.6731 3025.1671 3065.3114 3152.1352 3166.1513 3208.6976 Zero-point correction (Hartree): 0.107969 2-ONO2-2-OOCH3-1-ethoxyl_ts1.ttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -623.67949291 Electronic state : 2-A Cartesian coordinates (Angs): C -0.439167 -2.216951 -0.610838 C 0.199441 -0.425005 0.242283 O 0.025887 -3.087845 0.119705 H -1.491603 -1.900734 -0.509526 H 0.052347 -1.949297 -1.560666 O 1.491634 -0.435186 -0.074996 O -0.461732 0.578011 -0.455563 H -0.101936 -0.562434 1.272245 N -1.726010 0.954045 0.047945 O -2.200965 1.847680 -0.566266 O -2.144517 0.343151 0.983009 O 2.125595 0.635665 0.695328 C 2.660194 1.536159 -0.255803 H 1.869427 1.993971 -0.849819 H 3.380838 1.031404 -0.897780 H 3.162968 2.291758 0.346338 Rotational constants (GHz): 1.3148800 1.0833400 0.6623100 Vibrational harmonic frequencies (cm-1): i395.8310 48.6891 50.7032 55.5774 75.0128 87.1378 140.4848 206.4808 243.5204 255.4282 312.3682 412.0718 450.6226 531.0357 610.2566 632.3195 777.3166 787.2446 801.5823 883.7802 914.5282 1049.7370 1102.4292 1150.5384 1185.2718 1197.4756 1246.8207 1262.3321 1341.1850 1412.3132 1453.6090 1472.6070 1481.1527 1517.7618 1628.6659 1794.3121 2937.2943 3010.2764 3059.8789 3142.7203 3155.2796 3215.0509 Zero-point correction (Hartree): 0.107285 ################################################################################# 2-ONO2-2-oxo-1-ethoxy (beta =O) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-2-oxo-1-ethoxyl.cctm 1.082e+41 0.00 0.00 1.082e+41 98.9 2-ONO2-2-oxo-1-ethoxyl.hmpt 2.422e+40 1.79 1.79 1.178e+39 1.08 2-ONO2-2-oxo-1-ethoxyl.gmmt 1.388e+41 4.94 4.94 3.294e+37 0.0301 2-ONO2-2-oxo-1-ethoxyl.tttp 9.406e+40 4.92 4.92 2.334e+37 0.0213 2-ONO2-2-oxo-1-ethoxyl.lmpt 5.529e+40 4.89 4.89 1.436e+37 0.0131 2-ONO2-2-oxo-1-ethoxyl.hmpp 2.803e+40 8.39 8.39 1.978e+34 1.81e-05 Total 1.094e+41 100 2-ONO2-2-oxo-1-ethoxyl.cctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -507.40205835 E(CCSD/Aug-CC-pVTZ) (Hartree): -507.31843665 T1 diagnostic: 0.019747 E(MP2/Aug-CC-pVTZ) (Hartree): -507.32274800 E(MP3/Aug-CC-pVTZ) (Hartree): -507.30099055 E(PMP2/Aug-CC-pVTZ) (Hartree): -507.32514230 E(PMP3/Aug-CC-pVTZ) (Hartree): -507.30241465 E(PUHF/Aug-CC-pVTZ) (Hartree): -505.64173746 E(UHF/Aug-CC-pVTZ) (Hartree): -505.63778664 E(UM062X/Aug-CC-pVTZ) (Hartree): -508.07665614 Electronic state : 2-A Cartesian coordinates (Angs): C 1.979417 -0.613392 0.000096 C 0.652492 0.133458 -0.000124 O 3.064947 0.195010 0.000037 H 2.017803 -1.286102 0.869825 H 2.017966 -1.286311 -0.869465 O 0.476265 1.302350 -0.000144 O -0.362935 -0.796214 -0.000009 N -1.667269 -0.142973 0.000023 O -2.098839 0.052815 1.080540 O -2.098982 0.052643 -1.080468 Rotational constants (GHz): 5.9417300 1.1618100 1.1426000 Vibrational harmonic frequencies (cm-1): 52.5618 70.1247 78.7048 160.7256 269.8801 359.8018 372.8310 552.7934 650.2596 650.3202 697.4802 800.8296 852.3333 977.9657 1119.8627 1129.0045 1164.2674 1350.0850 1394.2909 1427.1338 1842.6130 1933.8117 2992.4280 3018.4421 Zero-point correction (Hartree): 0.054490 2-ONO2-2-oxo-1-ethoxyl.gmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.06885082 Electronic state : 2-A Cartesian coordinates (Angs): C 1.454135 -0.693396 0.426505 C 0.705676 0.576504 0.074737 O 2.727700 -0.734091 -0.029265 H 1.438135 -0.817700 1.520411 H 0.901084 -1.561615 0.037751 O 1.100661 1.531125 -0.478022 O -0.615855 0.591390 0.647371 N -1.547173 -0.163027 -0.068939 O -2.624450 -0.167676 0.417302 O -1.146542 -0.693016 -1.067766 Rotational constants (GHz): 4.6348800 1.3321500 1.2134100 Vibrational harmonic frequencies (cm-1): 29.8869 76.8337 78.9460 204.0594 258.6021 415.5273 429.4522 490.9544 592.5870 746.7292 760.8253 805.4014 874.9090 911.7683 1059.1470 1125.3765 1180.5424 1348.1245 1389.6967 1406.2973 1778.1023 1980.6654 2988.5891 3016.6088 Zero-point correction (Hartree): 0.054561 2-ONO2-2-oxo-1-ethoxyl.hmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.06633308 Electronic state : 2-A Cartesian coordinates (Angs): C -1.297131 1.028609 0.184093 C -1.106246 -0.476810 -0.045071 O -0.382789 1.736998 -0.555313 H -2.311673 1.222994 -0.176144 H -1.223728 1.211008 1.260036 O -1.972791 -1.272486 0.032641 O 0.150155 -0.905320 -0.459122 N 1.273560 -0.236127 0.117513 O 1.128494 0.135984 1.240032 O 2.207024 -0.206665 -0.600814 Rotational constants (GHz): 3.4109800 1.8809700 1.5084200 Vibrational harmonic frequencies (cm-1): 69.6954 82.7067 136.0722 222.4672 290.5205 435.8468 475.0541 594.7624 656.2926 727.6525 806.1172 845.7640 892.4525 1061.5351 1123.3457 1191.0251 1292.4826 1408.1563 1459.0288 1579.8681 1815.9850 1934.7442 3040.6440 3112.3355 Zero-point correction (Hartree): 0.057534 2-ONO2-2-oxo-1-ethoxyl.hmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.07483512 Electronic state : 2-A Cartesian coordinates (Angs): C -1.288099 1.018864 0.095779 C -1.106299 -0.489577 -0.031319 O -0.351647 1.776859 -0.526687 H -2.299724 1.254657 -0.257113 H -1.279838 1.284540 1.163986 O -1.987952 -1.271385 0.057037 O 0.151580 -0.954875 -0.406197 N 1.264998 -0.243078 0.115401 O 2.203747 -0.264051 -0.596688 O 1.120642 0.211780 1.209853 Rotational constants (GHz): 3.3711600 1.9046900 1.4892300 Vibrational harmonic frequencies (cm-1): 82.2365 93.0951 128.8470 221.3437 290.8193 436.0104 467.9759 586.0126 604.8139 735.6974 769.9675 818.0082 867.9478 900.5415 1109.6576 1158.6775 1207.1438 1341.2132 1362.1470 1415.9334 1804.6026 1935.0285 2992.8845 3040.9381 Zero-point correction (Hartree): 0.055522 2-ONO2-2-oxo-1-ethoxyl.lmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.06981108 Electronic state : 2-A Cartesian coordinates (Angs): C 1.246088 -0.830536 -0.123195 C 0.764753 0.606939 0.087040 O 2.572358 -0.885020 -0.386494 H 1.080501 -1.399015 0.804188 H 0.654337 -1.345510 -0.890368 O 1.448646 1.528826 0.341328 O -0.593290 0.891268 -0.188068 N -1.545480 -0.117491 0.032292 O -2.522075 0.015398 -0.620474 O -1.278329 -0.936904 0.863342 Rotational constants (GHz): 4.2864400 1.4106600 1.1838800 Vibrational harmonic frequencies (cm-1): 51.9948 73.8121 116.7940 217.4206 297.0573 412.8152 451.3638 506.9730 716.7448 749.6526 802.7733 829.3157 866.6566 917.8685 1099.1871 1132.2029 1172.6198 1356.2317 1370.3311 1412.3174 1785.8876 1958.9991 2994.8700 3039.9126 Zero-point correction (Hartree): 0.055436 2-ONO2-2-oxo-1-ethoxyl.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.07169605 Electronic state : 2-A Cartesian coordinates (Angs): C 2.161183 0.229025 0.000706 C 0.662506 0.539673 -0.000472 O 2.381206 -1.123401 -0.000050 H 2.553650 0.718144 -0.897200 H 2.552404 0.717394 0.899579 O 0.206760 1.633849 -0.001777 O -0.073992 -0.602213 0.000931 N -1.512252 -0.286379 0.000263 O -1.973275 -0.208408 -1.080890 O -1.973502 -0.205213 1.081083 Rotational constants (GHz): 4.3831600 1.3985100 1.2677200 Vibrational harmonic frequencies (cm-1): 45.2400 64.0626 99.0763 163.4139 234.6196 470.6901 530.5433 548.1234 647.5747 698.8234 772.6369 840.1848 969.3818 1109.9735 1155.8265 1177.9416 1298.9945 1421.1918 1501.5260 1562.1576 1853.8965 1899.8214 3025.1885 3088.9686 Zero-point correction (Hartree): 0.057364 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- 2-ONO2-2-oxo-1-ethoxyl_ts1.hmtt 6.451e+41 0.00 0.00 6.451e+41 97.7 2-ONO2-2-oxo-1-ethoxyl_ts1.hmpp 3.081e+40 0.41 0.41 1.538e+40 2.33 2-ONO2-2-oxo-1-ethoxyl_ts1.lpmm 1.038e+41 5.91 5.91 4.768e+36 0.000722 Total 6.605e+41 100 2-ONO2-2-oxo-1-ethoxyl_ts1.hmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -507.37385171 E(CCSD/Aug-CC-pVTZ) (Hartree): -507.28367721 T1 diagnostic: 0.036582 E(MP2/Aug-CC-pVTZ) (Hartree): -507.27424881 E(MP3/Aug-CC-pVTZ) (Hartree): -507.24832251 E(PMP2/Aug-CC-pVTZ) (Hartree): -507.29908519 E(PMP3/Aug-CC-pVTZ) (Hartree): -507.26722974 E(PUHF/Aug-CC-pVTZ) (Hartree): -505.60600942 E(UHF/Aug-CC-pVTZ) (Hartree): -505.57784063 E(UM062X/Aug-CC-pVTZ) (Hartree): -508.04875793 Electronic state : 2-A Cartesian coordinates (Angs): C -1.128160 1.451892 0.193894 C -1.107677 -0.624602 0.020866 O -0.209931 1.756104 -0.570157 H -2.176798 1.503260 -0.128803 H -0.962911 1.404131 1.282127 O -2.143354 -1.167285 -0.030071 O 0.068695 -1.113182 -0.347267 N 1.255376 -0.298535 0.121458 O 1.185696 0.034795 1.246947 O 2.069782 -0.233106 -0.710964 Rotational constants (GHz): 2.9825800 1.9029300 1.4429100 Vibrational harmonic frequencies (cm-1): i329.7102 103.4386 108.1553 136.4321 184.2342 245.1542 303.3000 353.2061 452.0938 578.4455 672.6188 725.5393 789.9857 821.4697 1082.8041 1156.6675 1238.7336 1409.3880 1479.6391 1632.2758 1892.1373 1954.4174 2966.1358 3051.2409 Zero-point correction (Hartree): 0.053167 2-ONO2-2-oxo-1-ethoxyl_ts1.hmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -507.37460252 E(CCSD/Aug-CC-pVTZ) (Hartree): -507.28165181 T1 diagnostic: 0.038967 E(MP2/Aug-CC-pVTZ) (Hartree): -507.26811531 E(MP3/Aug-CC-pVTZ) (Hartree): -507.24042600 E(PMP2/Aug-CC-pVTZ) (Hartree): -507.30229429 E(PMP3/Aug-CC-pVTZ) (Hartree): -507.26728415 E(PUHF/Aug-CC-pVTZ) (Hartree): -505.61434440 E(UHF/Aug-CC-pVTZ) (Hartree): -505.57599687 E(UM062X/Aug-CC-pVTZ) (Hartree): -508.04797347 Electronic state : 2-A Cartesian coordinates (Angs): C -2.421557 -0.381183 -0.333534 C -0.624648 0.415545 -0.374139 O -2.546592 -0.594163 0.887297 H -2.897534 0.495138 -0.796127 H -2.193423 -1.215000 -1.015913 O -0.540522 1.584410 -0.432094 O 0.177269 -0.572487 -0.240663 N 1.748069 -0.178146 0.122746 O 2.462907 -0.913876 -0.427970 O 1.838401 0.716205 0.863287 Rotational constants (GHz): 4.4035900 1.1831600 1.0762000 Vibrational harmonic frequencies (cm-1): i614.3128 26.9323 52.0739 64.9612 145.5044 189.4807 241.8895 337.7301 432.4919 557.7595 648.7442 687.2022 717.7822 803.0563 1042.9737 1190.5863 1238.0748 1403.2776 1446.6361 1587.1357 1921.5127 1974.4978 2957.1691 3038.0706 Zero-point correction (Hartree): 0.051727 2-ONO2-2-oxo-1-ethoxyl_ts1.lpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -508.03941048 Electronic state : 2-A Cartesian coordinates (Angs): C -1.359617 -1.130699 0.091340 C -0.665034 0.795236 0.102697 O -2.440782 -0.994527 -0.483798 H -0.497102 -1.556260 -0.448620 H -1.302015 -1.180588 1.190390 O -1.409448 1.676590 0.237209 O 0.609735 0.932837 -0.367664 N 1.514243 -0.127083 0.036484 O 1.297300 -0.600499 1.102157 O 2.361610 -0.309501 -0.758075 Rotational constants (GHz): 3.4566000 1.4523100 1.2043800 Vibrational harmonic frequencies (cm-1): i422.4159 54.1706 67.5214 115.4268 175.1001 238.0271 269.2130 426.1190 478.9743 587.1476 655.7685 754.0574 801.2086 849.4826 1010.8700 1106.1929 1249.2443 1401.2824 1466.7424 1598.4451 1832.9177 1996.5496 2938.2760 3011.6213 Zero-point correction (Hartree): 0.052590 ################################################################################# 2-ONO2-2-propene-1-oxy (beta =C) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- 2-ONO2-2-ene-1-propoxyl.ccpm 5.489e+40 0.00 0.00 5.489e+40 79.3 2-ONO2-2-ene-1-propoxyl.hpmm 3.364e+40 0.87 0.87 7.755e+39 11.2 2-ONO2-2-ene-1-propoxyl.hmmt 5.120e+40 1.22 1.22 6.575e+39 9.5 2-ONO2-2-ene-1-propoxyl.gpmm 9.256e+40 6.08 6.08 3.228e+36 0.00466 Total 6.922e+40 100 2-ONO2-2-ene-1-propoxyl.ccpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.48002566 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.39935562 T1 diagnostic: 0.025737 E(MP2/Aug-CC-pVTZ) (Hartree): -471.37851653 E(MP3/Aug-CC-pVTZ) (Hartree): -471.38109444 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.38686143 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.38719414 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.77540456 E(UHF/Aug-CC-pVTZ) (Hartree): -469.76584500 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.12920171 Electronic state : 2-A Cartesian coordinates (Angs): C 1.399126 -0.798333 -0.353969 C 0.692073 0.511882 -0.131333 O 2.712322 -0.799722 -0.006943 H 0.916662 -1.599860 0.231658 H 1.285386 -1.118785 -1.401700 C 1.211049 1.607132 0.380396 O -0.604739 0.560496 -0.660974 N -1.568751 -0.149587 0.082365 O -1.202570 -0.670838 1.093724 O -2.642185 -0.123728 -0.419207 H 2.242243 1.605231 0.699588 H 0.620844 2.506780 0.470544 Rotational constants (GHz): 4.4819500 1.3218400 1.1885600 Vibrational harmonic frequencies (cm-1): 73.1172 76.5741 95.3424 211.1852 271.2569 428.2687 437.0337 455.0900 628.0830 656.1227 709.2823 804.8718 829.4366 893.1785 903.0318 975.8608 995.7496 1103.7477 1168.9173 1219.2536 1359.6320 1392.4417 1413.1488 1416.7564 1769.4773 1784.4903 2957.0101 2986.7058 3196.5923 3295.5689 Zero-point correction (Hartree): 0.078613 2-ONO2-2-ene-1-propoxyl.gpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.12232671 Electronic state : 2-A Cartesian coordinates (Angs): C -1.501671 -0.629880 0.566817 C -0.778467 0.529027 -0.074833 O -2.136094 -1.343845 -0.434272 H -0.803352 -1.243877 1.141059 H -2.263900 -0.211832 1.233391 C -1.197653 1.776355 -0.136824 O 0.378537 0.180855 -0.777227 N 1.491739 -0.100115 0.046583 O 1.359343 0.083588 1.219353 O 2.428747 -0.480850 -0.569555 H -2.140019 2.057523 0.308536 H -0.612428 2.527996 -0.646427 Rotational constants (GHz): 3.5955800 1.4797700 1.3153900 Vibrational harmonic frequencies (cm-1): 35.5556 83.3628 93.9147 200.0712 282.2822 372.5845 460.8043 566.9657 643.3108 736.0555 803.8553 822.6366 883.4093 895.9349 982.9828 999.8854 1035.2551 1101.9426 1246.9180 1310.3565 1404.0872 1429.8358 1455.6836 1697.2262 1784.3900 1799.4058 3036.8602 3094.8562 3192.0106 3288.4728 Zero-point correction (Hartree): 0.081424 2-ONO2-2-ene-1-propoxyl.hmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.12780376 Electronic state : 2-A Cartesian coordinates (Angs): C 1.565735 0.900226 -0.161844 C 0.995248 -0.494729 -0.186552 O 0.653196 1.878739 0.093855 H 2.442634 0.959076 0.492283 H 1.924047 1.148204 -1.179889 C 1.614313 -1.595733 0.187161 O -0.260718 -0.573191 -0.776503 N -1.314403 -0.147784 0.080457 O -2.327283 0.029800 -0.506003 O -1.061480 -0.063445 1.240519 H 2.618534 -1.548077 0.582898 H 1.134096 -2.558522 0.093982 Rotational constants (GHz): 3.1940100 1.8823900 1.4719400 Vibrational harmonic frequencies (cm-1): 55.2371 76.0208 127.3438 183.2116 290.1040 373.8097 456.7437 570.2309 601.7427 683.6834 797.7315 813.8549 854.8407 882.4983 898.8099 968.8621 1001.0683 1109.7250 1164.6520 1269.0586 1338.7407 1372.4742 1406.3168 1437.2321 1768.3128 1796.1536 2923.2834 3047.3259 3190.1763 3284.4458 Zero-point correction (Hartree): 0.079152 2-ONO2-2-ene-1-propoxyl.hpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.12835685 Electronic state : 2-A Cartesian coordinates (Angs): C 1.371498 0.972409 0.168202 C 1.018110 -0.478922 -0.070026 O 0.626015 1.861853 -0.536873 H 1.185069 1.233117 1.224934 H 2.446719 1.128395 0.014051 C 1.843039 -1.497673 0.070905 O -0.237131 -0.730570 -0.610930 N -1.314100 -0.190352 0.114236 O -1.083425 0.188873 1.224785 O -2.332210 -0.216465 -0.488978 H 2.871259 -1.323723 0.352875 H 1.513780 -2.509739 -0.110036 Rotational constants (GHz): 3.1930800 1.8635900 1.4513300 Vibrational harmonic frequencies (cm-1): 72.5445 94.9324 105.3342 245.2859 278.8573 383.3943 458.3406 576.6649 614.3227 694.6123 780.0732 797.3829 810.5621 883.3187 900.1264 950.7720 1002.6313 1101.9386 1158.0387 1279.3130 1341.8379 1366.0572 1410.7145 1433.5731 1756.0948 1790.6399 2950.0716 3027.0246 3192.4744 3287.1653 Zero-point correction (Hartree): 0.079153 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- 2-ONO2-2-ene-1-propoxyl_ts1.cctm 4.844e+41 0.08 0.08 4.229e+41 67.3 2-ONO2-2-ene-1-propoxyl_ts1.lpmm 2.138e+41 0.35 0.35 1.190e+41 19 2-ONO2-2-ene-1-propoxyl_ts1.hmpt 8.606e+40 0.00 0.00 8.606e+40 13.7 Total 6.280e+41 100 2-ONO2-2-ene-1-propoxyl_ts1.cctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.43709134 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.34947618 T1 diagnostic: 0.038531 E(MP2/Aug-CC-pVTZ) (Hartree): -471.32095444 E(MP3/Aug-CC-pVTZ) (Hartree): -471.31304683 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.35127398 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.33710060 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.72966427 E(UHF/Aug-CC-pVTZ) (Hartree): -469.69591613 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.08457649 Electronic state : 2-A Cartesian coordinates (Angs): C -2.155512 -0.992909 0.161166 C -0.535726 0.303332 -0.441782 O -3.060171 -0.216777 0.426278 H -2.105358 -1.504634 -0.812897 H -1.503418 -1.400507 0.951767 C -0.832990 1.577753 -0.407929 O 0.522471 -0.427278 -0.690490 N 1.775880 -0.115434 0.134910 O 1.716727 0.840422 0.816402 O 2.602525 -0.923358 -0.071933 H -1.829815 1.872388 -0.113344 H -0.099610 2.327652 -0.680687 Rotational constants (GHz): 4.4697600 1.1001600 0.9792400 Vibrational harmonic frequencies (cm-1): i328.8068 37.2037 55.6054 70.7909 156.7717 199.5757 279.7454 298.8728 390.0105 443.1591 556.8850 596.7751 721.8477 744.0601 796.0700 919.9533 1002.0116 1048.9533 1146.6184 1244.1473 1376.6918 1422.3766 1495.7965 1670.1019 1740.5363 1870.3942 2945.7361 3015.2762 3154.6485 3264.2671 Zero-point correction (Hartree): 0.074416 2-ONO2-2-ene-1-propoxyl_ts1.hmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.43781717 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.35149897 T1 diagnostic: 0.033633 E(MP2/Aug-CC-pVTZ) (Hartree): -471.32966676 E(MP3/Aug-CC-pVTZ) (Hartree): -471.32024903 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.35246781 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.33791801 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.72629778 E(UHF/Aug-CC-pVTZ) (Hartree): -469.70051331 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.08541068 Electronic state : 2-A Cartesian coordinates (Angs): C -1.327456 1.461462 0.173844 C -0.990991 -0.663133 -0.154496 O -0.390570 1.950372 -0.441420 H -2.328639 1.388523 -0.280517 H -1.271017 1.298211 1.260770 C -1.969607 -1.504858 0.058925 O 0.206465 -0.840853 -0.683482 N 1.297678 -0.268347 0.139325 O 2.285166 -0.153561 -0.485533 O 1.023684 -0.061979 1.270246 H -2.947938 -1.149472 0.346411 H -1.805794 -2.571484 -0.050069 Rotational constants (GHz): 2.7158300 1.8852700 1.3719300 Vibrational harmonic frequencies (cm-1): i333.2431 67.8712 97.0932 122.4060 160.5864 200.0007 279.8664 341.7707 378.5964 510.8291 549.9524 583.6710 737.6418 772.0952 821.3017 900.7338 983.8122 1083.3318 1168.9296 1251.2460 1377.9546 1425.5006 1499.5379 1662.3680 1750.0185 1852.9677 2955.1047 3027.6452 3151.4138 3260.5858 Zero-point correction (Hartree): 0.075122 2-ONO2-2-ene-1-propoxyl_ts1.lpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.08496291 Electronic state : 2-A Cartesian coordinates (Angs): C -1.630000 -1.148590 -0.069887 C -0.532502 0.733643 -0.023228 O -2.751130 -0.760151 -0.359022 H -0.945720 -1.541096 -0.842136 H -1.341734 -1.346310 0.972645 C -1.252058 1.745006 0.390036 O 0.688924 0.738713 -0.566414 N 1.621848 -0.192335 0.055878 O 1.213954 -0.794821 0.992548 O 2.663886 -0.191864 -0.494708 H -2.295213 1.590137 0.623239 H -0.807979 2.728245 0.494347 Rotational constants (GHz): 3.7908500 1.2757500 1.0811200 Vibrational harmonic frequencies (cm-1): i347.4723 53.5442 59.9111 101.5034 148.7240 194.8568 262.2061 356.8432 407.4361 550.0621 571.4444 631.1333 741.9936 792.2388 833.1906 932.9598 984.8313 1072.8201 1160.3558 1248.8784 1373.8032 1414.5991 1495.7752 1668.7550 1733.8279 1827.0484 2942.2908 3031.5827 3158.6842 3269.6563 Zero-point correction (Hartree): 0.075227 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 2-ONO2-2-ene-1-propoxyl_ts2.pp 2.009e+40 0.00 0.00 2.009e+40 65.8 2-ONO2-2-ene-1-propoxyl_ts2.mt 1.676e+40 0.28 0.28 1.045e+40 34.2 Total 3.054e+40 100 2-ONO2-2-ene-1-propoxyl_ts2.mt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.46473784 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.38036299 T1 diagnostic: 0.027224 E(MP2/Aug-CC-pVTZ) (Hartree): -471.36218482 E(MP3/Aug-CC-pVTZ) (Hartree): -471.35640085 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.38049734 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.37011134 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.75535898 E(UHF/Aug-CC-pVTZ) (Hartree): -469.73406291 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.11126975 Electronic state : 2-A Cartesian coordinates (Angs): C -1.338645 -1.001046 0.465384 C -0.833429 0.328548 0.036623 O -1.951639 -0.848538 -0.755055 H -0.570562 -1.773045 0.515408 H -1.989022 -0.993478 1.340876 C -1.477604 1.510262 0.241795 O 0.335673 0.354336 -0.703213 N 1.489643 -0.014856 0.035447 O 2.451333 -0.098176 -0.648618 O 1.355431 -0.170382 1.210641 H -2.435544 1.514526 0.736472 H -1.060684 2.431485 -0.133735 Rotational constants (GHz): 4.2029800 1.4885500 1.4278600 Vibrational harmonic frequencies (cm-1): i598.1209 79.9820 94.4303 198.7185 233.4593 362.0542 429.6479 465.9675 569.8886 586.3500 757.0697 804.9394 852.3337 863.6614 894.9962 995.0064 1028.7280 1130.0577 1159.0373 1262.3250 1312.3166 1370.6141 1424.2667 1519.3395 1543.3155 1795.8593 3063.7027 3133.3137 3196.2426 3306.7111 Zero-point correction (Hartree): 0.078447 2-ONO2-2-ene-1-propoxyl_ts2.pp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.46423625 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.37972008 T1 diagnostic: 0.033930 E(MP2/Aug-CC-pVTZ) (Hartree): -471.35094036 E(MP3/Aug-CC-pVTZ) (Hartree): -471.35023509 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.37748121 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.37097269 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.76300538 E(UHF/Aug-CC-pVTZ) (Hartree): -469.73317257 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.11164934 Electronic state : 2-A Cartesian coordinates (Angs): C 1.940708 -0.830663 -0.175924 C 0.881066 0.183946 -0.446471 O 1.477035 -0.608263 1.094439 H 1.713928 -1.808521 -0.602332 H 2.959159 -0.497700 -0.382490 C 1.090337 1.527246 -0.427600 O -0.324458 -0.386247 -0.767613 N -1.450282 -0.034589 0.055033 O -1.293276 0.807348 0.873886 O -2.404062 -0.670104 -0.239196 H 2.073095 1.896494 -0.181722 H 0.291222 2.226805 -0.610856 Rotational constants (GHz): 4.1316200 1.5922600 1.4666400 Vibrational harmonic frequencies (cm-1): i575.9697 62.2351 87.3704 203.6485 263.2611 359.8162 411.8785 458.3464 570.0049 582.0556 753.6139 797.4307 852.4517 860.9956 891.6615 994.8546 1014.4015 1124.7116 1168.9992 1268.7214 1304.7875 1368.0818 1435.4196 1516.7792 1545.9433 1815.1364 3056.7255 3127.4094 3200.6881 3307.9338 Zero-point correction (Hartree): 0.078381 ################################################################################# 2-ONO2-2-NO-1-ethoxy (beta -NO) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-2-NO-1-ethoxyl.mppt 2.043e+41 0.00 0.00 2.043e+41 43.1 2-ONO2-2-NO-1-ethoxyl.pttt 1.634e+41 0.31 0.31 9.720e+40 20.5 2-ONO2-2-NO-1-ethoxyl.tttt 1.820e+41 0.65 0.65 6.030e+40 12.7 2-ONO2-2-NO-1-ethoxyl.mptm 3.157e+41 1.11 1.11 4.885e+40 10.3 2-ONO2-2-NO-1-ethoxyl.ttmm 2.385e+41 1.46 1.46 2.015e+40 4.25 2-ONO2-2-NO-1-ethoxyl.ptmm 3.384e+41 1.92 1.92 1.322e+40 2.79 2-ONO2-2-NO-1-ethoxyl.tttm 6.095e+41 2.43 2.43 9.992e+39 2.11 2-ONO2-2-NO-1-ethoxyl.tmpm 3.410e+41 2.28 2.28 7.233e+39 1.53 2-ONO2-2-NO-1-ethoxyl.tmpt 1.406e+41 2.03 2.03 4.540e+39 0.959 2-ONO2-2-NO-1-ethoxyl.pmtt 2.486e+41 2.56 2.56 3.292e+39 0.695 2-ONO2-2-NO-1-ethoxyl.mmtm 2.618e+41 2.93 2.93 1.853e+39 0.391 2-ONO2-2-NO-1-ethoxyl.tptm 2.732e+41 3.53 3.53 7.026e+38 0.148 2-ONO2-2-NO-1-ethoxyl.ppmt 3.304e+41 3.66 3.66 6.832e+38 0.144 2-ONO2-2-NO-1-ethoxyl.mmmm 1.918e+41 3.35 3.35 6.739e+38 0.142 2-ONO2-2-NO-1-ethoxyl.tptt 3.996e+41 4.01 4.01 4.550e+38 0.0961 2-ONO2-2-NO-1-ethoxyl.mpmt 6.076e+41 5.36 5.36 7.143e+37 0.0151 2-ONO2-2-NO-1-ethoxyl.pmpt 1.216e+41 4.84 4.84 3.425e+37 0.00723 2-ONO2-2-NO-1-ethoxyl.ppmm 5.754e+41 9.08 9.08 1.259e+35 2.66e-05 Total 4.736e+41 100 2-ONO2-2-NO-1-ethoxyl.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33511885 Electronic state : 2-A Cartesian coordinates (Angs): C -0.985447 1.316865 -0.100173 C -0.725470 0.033458 0.722762 O 0.079809 2.152352 -0.162482 H -1.254673 1.047436 -1.132773 H -1.859614 1.854814 0.286198 N -1.344782 -1.200891 0.137932 O 0.627943 -0.219271 1.005737 H -1.163888 0.107092 1.719512 N 1.426342 -0.399788 -0.131886 O 0.862262 -0.437071 -1.187735 O 2.574954 -0.508475 0.125191 O -2.398374 -0.975851 -0.362060 Rotational constants (GHz): 2.5568500 1.4548800 1.1498500 Vibrational harmonic frequencies (cm-1): 60.2592 82.8761 86.2005 188.4590 202.3439 280.8525 330.4264 434.6781 532.8195 552.9150 659.8990 690.7040 808.9400 837.8264 850.1443 914.3796 998.9554 1106.1753 1128.6757 1185.6177 1263.4674 1342.9607 1348.3294 1387.0515 1427.8253 1754.4769 1790.8896 2987.7582 3027.8054 3103.6976 Zero-point correction (Hartree): 0.071460 2-ONO2-2-NO-1-ethoxyl.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33583133 Electronic state : 2-A Cartesian coordinates (Angs): C -1.297685 -0.868518 0.503749 C -0.644542 -0.017905 -0.581477 O -1.688728 -2.092246 0.056578 H -0.675518 -0.950419 1.400730 H -2.214420 -0.344420 0.825434 N -0.728604 1.472922 -0.386856 O 0.698475 -0.345792 -0.886335 H -1.154275 -0.204422 -1.529118 N 1.620733 -0.014619 0.113116 O 2.732901 -0.293043 -0.177648 O 1.188025 0.492161 1.109575 O -1.749090 1.815129 0.108516 Rotational constants (GHz): 2.3209800 1.3739700 1.0296800 Vibrational harmonic frequencies (cm-1): 41.6859 82.0481 102.8818 183.7357 225.3858 276.0272 331.5010 431.8553 447.2880 612.8565 640.4925 712.6426 811.4935 830.0137 895.2620 914.2707 1003.4051 1106.8308 1165.4318 1195.3213 1209.9415 1330.7691 1371.4450 1376.3012 1418.5099 1764.1838 1784.4587 2963.7243 3059.2467 3101.2021 Zero-point correction (Hartree): 0.071512 2-ONO2-2-NO-1-ethoxyl.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33174759 Electronic state : 2-A Cartesian coordinates (Angs): C 0.908979 1.311268 0.571444 C 0.715574 0.058152 -0.298545 O 0.537383 2.474802 -0.024345 H 0.424070 1.166527 1.545406 H 1.986772 1.435412 0.777437 N 2.009299 -0.694256 -0.314342 O -0.299999 -0.806078 0.171638 H 0.542778 0.362694 -1.332114 N -1.597297 -0.333361 -0.034692 O -1.706754 0.738170 -0.558081 O -2.428047 -1.082434 0.354879 O 1.949299 -1.822940 0.032799 Rotational constants (GHz): 2.1057000 1.4898400 0.9325400 Vibrational harmonic frequencies (cm-1): 45.6267 62.2940 86.0618 106.9383 186.8000 270.8061 352.7060 389.3064 453.1341 587.8120 700.1232 769.6725 812.8795 826.5215 919.1846 948.3082 994.9135 1106.8681 1136.6777 1199.6576 1210.8400 1326.6045 1365.7878 1376.7628 1418.0720 1768.2794 1778.5714 2955.4818 3031.6342 3106.4382 Zero-point correction (Hartree): 0.071295 2-ONO2-2-NO-1-ethoxyl.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -562.58906251 E(CCSD/Aug-CC-pVTZ) (Hartree): -562.49556729 T1 diagnostic: 0.038343 E(MP2/Aug-CC-pVTZ) (Hartree): -562.46348550 E(MP3/Aug-CC-pVTZ) (Hartree): -562.46066314 E(PMP2/Aug-CC-pVTZ) (Hartree): -562.48387601 E(PMP3/Aug-CC-pVTZ) (Hartree): -562.47739025 E(PUHF/Aug-CC-pVTZ) (Hartree): -560.61849590 E(UHF/Aug-CC-pVTZ) (Hartree): -560.59641118 E(UM062X/Aug-CC-pVTZ) (Hartree): -563.34025580 Electronic state : 2-A Cartesian coordinates (Angs): C -2.112294 0.145232 -0.212103 C -0.720315 -0.203721 0.306583 O -2.549322 1.374208 0.174480 H -2.144751 0.064823 -1.307786 H -2.830424 -0.599531 0.163731 N -0.538079 -1.684568 0.165643 O 0.190312 0.544032 -0.451471 H -0.644397 0.005462 1.373924 N 1.502794 0.561409 0.058762 O 1.671960 0.077065 1.137369 O 2.265772 1.090370 -0.674309 O 0.404057 -1.992888 -0.482016 Rotational constants (GHz): 2.4773100 1.3177800 1.0004300 Vibrational harmonic frequencies (cm-1): 68.5323 88.2561 103.6939 145.3172 217.9527 250.1208 337.7844 423.2927 453.9094 546.8299 595.4620 751.1916 798.1969 826.8022 860.5907 918.6308 1013.8908 1100.1634 1136.4233 1188.5772 1239.6307 1340.4650 1368.5446 1390.6745 1424.1535 1771.1823 1795.9416 2985.3332 3020.4955 3119.1918 Zero-point correction (Hartree): 0.071264 2-ONO2-2-NO-1-ethoxyl.mptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33840258 Electronic state : 2-A Cartesian coordinates (Angs): C -1.830022 0.759081 -0.213819 C -0.590505 -0.051596 0.164892 O -1.928655 1.944621 0.442937 H -1.850385 0.946741 -1.297270 H -2.723940 0.157594 0.007811 N -0.662445 -1.392352 -0.501793 O 0.509481 0.650115 -0.360598 H -0.518026 -0.188279 1.242285 N 1.754254 0.141016 0.043795 O 2.664906 0.733817 -0.424918 O 1.738836 -0.794540 0.788489 O -1.487963 -2.084214 -0.002570 Rotational constants (GHz): 2.3347200 1.2912900 0.9082600 Vibrational harmonic frequencies (cm-1): 61.3373 78.9069 108.3977 120.2328 215.5365 235.8153 323.7113 433.8191 456.6979 550.4354 566.8165 717.2789 757.9500 814.5386 923.3115 975.5267 1020.3251 1099.1772 1106.3574 1209.2612 1249.0035 1339.8546 1367.1155 1389.5186 1424.2393 1760.7928 1790.8408 2988.2498 3021.1673 3134.7886 Zero-point correction (Hartree): 0.071172 2-ONO2-2-NO-1-ethoxyl.pmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33335019 Electronic state : 2-A Cartesian coordinates (Angs): C 1.567721 -0.885216 0.546153 C 0.711971 0.357747 0.837073 O 1.841836 -1.124580 -0.767567 H 2.557822 -0.727879 1.001653 H 1.128608 -1.754497 1.049307 N 1.049005 1.424370 -0.161262 O -0.671722 0.161611 1.025627 H 1.010775 0.783864 1.796458 N -1.379097 -0.389040 -0.056808 O -0.735276 -0.883577 -0.932557 O -2.551517 -0.306817 0.081592 O 0.108589 1.855364 -0.734630 Rotational constants (GHz): 2.5052900 1.5435200 1.2749300 Vibrational harmonic frequencies (cm-1): 62.8310 107.4762 123.1936 160.8787 196.2069 281.4817 331.3840 356.3996 571.9158 609.1507 683.1155 765.3730 800.9774 806.3952 909.0675 938.6191 987.9584 1078.6383 1141.6928 1226.1087 1240.5370 1356.7296 1385.6132 1388.5780 1418.0591 1775.8872 1791.3073 2988.2547 3049.3122 3103.1117 Zero-point correction (Hartree): 0.072073 2-ONO2-2-NO-1-ethoxyl.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33613081 Electronic state : 2-A Cartesian coordinates (Angs): C -1.768413 -0.274387 0.458785 C -0.772831 0.423333 -0.469957 O -2.473945 -1.258397 -0.161825 H -1.282264 -0.699124 1.345119 H -2.470833 0.477768 0.848664 N -0.425640 1.782970 0.053262 O 0.331368 -0.338271 -0.900694 H -1.297471 0.637496 -1.405150 N 1.268792 -0.667464 0.089466 O 2.229703 -1.194525 -0.354052 O 0.988844 -0.403689 1.223688 O 0.723526 2.055086 -0.022204 Rotational constants (GHz): 2.2534100 1.5245400 1.1049100 Vibrational harmonic frequencies (cm-1): 39.2609 71.9657 145.1278 173.9637 221.3496 263.9875 331.4035 422.4456 439.7937 544.3124 617.9300 704.2687 804.0403 853.3893 871.0261 909.4732 971.2513 1098.7550 1160.1546 1188.9630 1230.6696 1341.8211 1367.2169 1391.2427 1419.9901 1772.5042 1789.0717 2991.4822 3037.9091 3087.0104 Zero-point correction (Hartree): 0.071220 2-ONO2-2-NO-1-ethoxyl.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.32942763 Electronic state : 2-A Cartesian coordinates (Angs): C -1.045608 1.182270 0.492315 C -0.511352 -0.244023 0.313681 O -1.364030 1.667262 -0.749088 H -1.919820 1.104633 1.146739 H -0.246517 1.762131 0.966275 N -1.518473 -1.195051 -0.288251 O 0.579080 -0.320525 -0.578053 H -0.248669 -0.658253 1.287783 N 1.836375 -0.136451 0.008267 O 1.867840 0.073345 1.187318 O 2.718643 -0.213210 -0.775534 O -2.610100 -1.021557 0.130746 Rotational constants (GHz): 3.1206600 1.0673900 0.9646300 Vibrational harmonic frequencies (cm-1): 51.9409 56.6279 77.4440 112.3658 214.3957 254.7543 303.0057 385.4702 482.8415 637.7153 707.2551 742.7516 810.5930 847.7955 915.7972 957.6718 1050.0296 1107.5953 1196.6320 1255.9656 1307.1952 1345.3242 1413.1124 1516.5842 1770.9648 1787.1802 2271.6289 3025.5813 3109.4221 3165.1583 Zero-point correction (Hartree): 0.074908 2-ONO2-2-NO-1-ethoxyl.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33425833 Electronic state : 2-A Cartesian coordinates (Angs): C 1.017200 1.422617 -0.212331 C 0.574710 0.008523 -0.581182 O 1.516168 1.522880 1.050502 H 1.759417 1.785757 -0.936067 H 0.161208 2.108705 -0.294362 N 1.791408 -0.856855 -0.532027 O -0.401218 -0.501641 0.305756 H 0.233358 -0.033585 -1.616559 N -1.706176 -0.106497 0.024107 O -1.867613 0.639017 -0.903301 O -2.500867 -0.572998 0.766672 O 1.715771 -1.800291 0.175808 Rotational constants (GHz): 2.5119900 1.2580600 1.0217200 Vibrational harmonic frequencies (cm-1): 62.8255 70.9421 90.3162 136.9324 204.1935 269.3259 275.3873 358.9440 565.1005 604.0681 656.1967 714.9353 811.1460 824.4123 859.9592 910.6118 959.8927 1069.5441 1124.4175 1197.8880 1253.7507 1343.1098 1360.4589 1383.0626 1421.2160 1774.3115 1776.2386 2992.9521 3028.1810 3109.0183 Zero-point correction (Hartree): 0.071100 2-ONO2-2-NO-1-ethoxyl.ptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33699913 Electronic state : 2-A Cartesian coordinates (Angs): C 1.715826 -0.866190 0.605024 C 0.505310 0.048889 0.468832 O 2.125012 -1.437153 -0.562478 H 2.557528 -0.265727 0.983174 H 1.525415 -1.637974 1.361646 N 0.763556 1.109992 -0.571346 O -0.559455 -0.757331 0.024363 H 0.273363 0.550186 1.408043 N -1.799545 -0.099513 0.001908 O -1.827922 1.016683 0.430687 O -2.666448 -0.772936 -0.440263 O 1.624912 1.848733 -0.228550 Rotational constants (GHz): 2.7974100 1.2156200 0.9359500 Vibrational harmonic frequencies (cm-1): 56.6285 79.4832 92.4354 121.9451 209.2815 281.0779 290.1563 407.3295 477.3036 555.2536 641.9182 698.6878 782.7008 813.1950 877.7766 928.6701 996.6535 1083.8591 1115.2355 1212.2830 1259.1092 1339.3369 1370.4120 1382.6063 1421.2386 1766.1582 1790.3246 2991.3986 3033.1400 3119.3740 Zero-point correction (Hartree): 0.071067 2-ONO2-2-NO-1-ethoxyl.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33975154 Electronic state : 2-A Cartesian coordinates (Angs): C 1.982761 -0.676930 0.534952 C 0.632153 0.023794 0.630794 O 2.499380 -0.708833 -0.725720 H 2.706859 -0.148969 1.172708 H 1.910546 -1.696307 0.934868 N 0.816968 1.421955 0.115919 O -0.273411 -0.734318 -0.124987 H 0.313876 0.134996 1.668287 N -1.619920 -0.355488 0.028159 O -2.334377 -0.898716 -0.742256 O -1.869963 0.415634 0.906358 O 0.103358 1.696712 -0.785756 Rotational constants (GHz): 2.9620600 1.2407500 1.0742000 Vibrational harmonic frequencies (cm-1): 77.3166 93.4556 103.1399 145.7347 208.3080 286.2815 303.5667 357.5059 522.7250 577.9514 622.2041 736.9328 798.9659 817.6750 827.9937 922.5118 980.4144 1072.3383 1112.8030 1217.3375 1255.7935 1342.1966 1364.7390 1391.9006 1419.3071 1777.0433 1794.4084 2996.3655 3037.1074 3111.1654 Zero-point correction (Hartree): 0.071250 2-ONO2-2-NO-1-ethoxyl.tmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33637858 Electronic state : 2-A Cartesian coordinates (Angs): C -1.195806 -0.978073 0.398086 C -0.528698 -0.077200 -0.641625 O -2.468665 -1.326195 0.060452 H -0.611989 -1.905155 0.507829 H -1.200561 -0.511165 1.390098 N -0.660627 1.398838 -0.367275 O 0.831164 -0.344338 -0.931269 H -1.018941 -0.225021 -1.605559 N 1.701473 -0.091318 0.133400 O 1.202168 0.233189 1.174111 O 2.839066 -0.249340 -0.149666 O -1.667159 1.664227 0.197121 Rotational constants (GHz): 2.9743900 1.1870500 1.0225900 Vibrational harmonic frequencies (cm-1): 38.4567 77.7781 96.3215 155.3394 220.8856 286.5817 380.9746 396.8725 447.2370 484.6719 617.8337 694.0893 764.4474 813.5436 906.2226 924.1100 1037.0802 1091.2488 1113.5467 1186.0608 1260.9164 1323.8683 1360.1523 1388.3315 1416.0657 1767.6041 1785.1222 2988.9048 3041.6641 3109.3679 Zero-point correction (Hartree): 0.071023 2-ONO2-2-NO-1-ethoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33723069 Electronic state : 2-A Cartesian coordinates (Angs): C -1.569687 -0.791408 0.263757 C -0.727515 0.200010 -0.558243 O -2.889977 -0.740432 -0.055238 H -1.186224 -1.811772 0.126368 H -1.487181 -0.595514 1.341664 N -0.719069 1.527556 0.136593 O 0.548297 -0.230619 -0.975581 H -1.254608 0.382682 -1.495690 N 1.451137 -0.505471 0.060264 O 1.001032 -0.579845 1.168111 O 2.558289 -0.659789 -0.324531 O 0.355703 2.012984 0.239311 Rotational constants (GHz): 2.7549900 1.3039600 1.0667900 Vibrational harmonic frequencies (cm-1): 65.1934 90.5248 136.9623 166.7021 189.8668 293.0101 355.6770 398.6595 447.7730 595.1646 640.6141 696.8416 802.0772 805.8678 905.1537 924.0173 1021.7664 1094.2648 1123.4258 1169.3319 1267.3525 1322.3939 1356.3850 1389.2103 1418.8996 1768.6411 1789.3726 2999.1962 3028.1162 3113.3667 Zero-point correction (Hartree): 0.071479 2-ONO2-2-NO-1-ethoxyl.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33505720 Electronic state : 2-A Cartesian coordinates (Angs): C 1.065857 0.977399 0.606014 C 0.443877 -0.135025 -0.221290 O 2.138855 1.536375 -0.016737 H 0.314568 1.781477 0.684905 H 1.288131 0.633369 1.623206 N 1.319847 -1.362799 -0.315960 O -0.743529 -0.641346 0.356853 H 0.285726 0.178131 -1.254582 N -1.920252 0.005894 -0.045305 O -2.889199 -0.471857 0.437671 O -1.805386 0.935363 -0.789922 O 2.456259 -1.127144 -0.091992 Rotational constants (GHz): 3.3732500 1.0434600 0.8690100 Vibrational harmonic frequencies (cm-1): 61.3224 80.6736 93.4940 133.9850 220.3102 264.1600 354.5339 388.1794 416.7649 581.5439 732.4797 739.5874 811.4863 834.3525 923.8651 935.4379 1060.4619 1095.2830 1154.7021 1184.1606 1248.6445 1307.2824 1363.4289 1392.9412 1414.5739 1764.9464 1788.1485 2968.5466 3045.5245 3108.6733 Zero-point correction (Hartree): 0.071693 2-ONO2-2-NO-1-ethoxyl.tptt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33380923 Electronic state : 2-A Cartesian coordinates (Angs): C -1.190466 -1.098125 0.577736 C -0.589124 0.032670 -0.258113 O -2.263939 -1.683116 -0.013167 H -0.429668 -1.889517 0.684105 H -1.419573 -0.753432 1.595051 N -1.615171 1.118448 -0.328637 O 0.595586 0.540020 0.320139 H -0.439500 -0.295561 -1.286613 N 1.765463 -0.136395 -0.036413 O 2.736524 0.348494 0.435545 O 1.649376 -1.097645 -0.742339 O -1.228268 2.199356 -0.044545 Rotational constants (GHz): 2.4118700 1.2529600 0.8962900 Vibrational harmonic frequencies (cm-1): 55.8411 76.6434 90.9282 128.1454 193.3867 246.1694 306.8670 416.8685 443.1624 612.7444 678.5854 714.5787 809.4238 822.3444 871.5194 945.3007 1055.1041 1094.8655 1119.0897 1157.8112 1267.8682 1316.3906 1368.9411 1382.6174 1415.3754 1768.7424 1780.7788 2970.6248 3025.5504 3123.0802 Zero-point correction (Hartree): 0.071214 2-ONO2-2-NO-1-ethoxyl.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33781559 Electronic state : 2-A Cartesian coordinates (Angs): C 1.624273 -1.153396 -0.079058 C 0.495887 -0.158011 0.220740 O 2.842772 -0.731574 0.338797 H 1.383235 -2.129371 0.364679 H 1.680323 -1.334575 -1.164570 N 0.706748 1.033597 -0.657386 O -0.677509 -0.821809 -0.186739 H 0.475836 0.143819 1.266662 N -1.858442 -0.104612 0.075051 O -1.735582 0.949739 0.622862 O -2.828891 -0.673545 -0.292950 O 1.374397 1.862899 -0.137034 Rotational constants (GHz): 3.2747400 1.1031200 0.8833400 Vibrational harmonic frequencies (cm-1): 79.8246 81.0598 103.0818 136.1132 160.2601 280.7082 361.0306 402.7261 444.2296 498.0249 615.6965 729.4125 747.5609 812.7132 907.7768 934.4520 1054.4985 1109.1237 1136.8818 1178.9972 1290.5472 1317.1269 1355.2667 1390.2909 1420.7033 1766.7425 1793.2060 2976.6798 3017.9047 3131.2449 Zero-point correction (Hartree): 0.071156 2-ONO2-2-NO-1-ethoxyl.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33667742 Electronic state : 2-A Cartesian coordinates (Angs): C 1.590431 -1.097515 -0.176659 C 0.453609 -0.145603 0.176753 O 2.715769 -0.826424 0.536851 H 1.277553 -2.110259 0.125702 H 1.762415 -1.121176 -1.258931 N 0.681161 1.217937 -0.429618 O -0.726217 -0.661959 -0.390812 H 0.372793 -0.004639 1.253858 N -1.913028 -0.068479 0.083479 O -2.872353 -0.461939 -0.487250 O -1.808086 0.715527 0.976973 O 1.809146 1.565867 -0.348040 Rotational constants (GHz): 3.4951900 1.0248200 0.8891100 Vibrational harmonic frequencies (cm-1): 27.6407 74.5229 110.3536 132.3654 166.9280 254.1417 357.9698 428.5037 444.4747 534.5898 711.0178 736.4458 809.8019 840.1748 909.4159 921.9349 1083.7070 1101.0897 1152.3589 1170.8776 1231.1702 1326.8363 1360.9576 1397.5903 1417.5050 1762.0359 1795.5214 2975.6397 3049.0252 3128.7658 Zero-point correction (Hartree): 0.071565 2-ONO2-2-NO-1-ethoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.33941355 Electronic state : 2-A Cartesian coordinates (Angs): C 1.929784 -0.758274 -0.343356 C 0.669797 -0.117476 0.244085 O 3.052209 -0.475890 0.365767 H 1.805745 -1.852610 -0.339766 H 2.055496 -0.481219 -1.399032 N 0.794657 1.364557 0.042011 O -0.418339 -0.676632 -0.440047 H 0.623258 -0.271096 1.321655 N -1.678746 -0.374207 0.115759 O -2.572430 -0.714419 -0.580451 O -1.684267 0.141152 1.192079 O -0.113843 1.841660 -0.548801 Rotational constants (GHz): 3.2237100 1.1136100 0.9682900 Vibrational harmonic frequencies (cm-1): 72.6973 88.2622 116.6948 156.1134 165.9149 271.4740 350.8662 383.0991 471.6977 602.2258 665.6188 733.8300 780.1438 799.7920 843.7635 917.0151 1084.2921 1104.3208 1133.1541 1154.4572 1266.8118 1327.7569 1362.1030 1394.1448 1422.9599 1767.3228 1797.8996 2982.7014 3022.7256 3129.0582 Zero-point correction (Hartree): 0.071464 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 2-ONO2-2-NO-1-ethoxyl_ts1.tttm 2.355e+41 0.00 0.00 2.355e+41 47.7 2-ONO2-2-NO-1-ethoxyl_ts1.mptm 5.734e+41 0.63 0.63 1.967e+41 39.8 2-ONO2-2-NO-1-ethoxyl_ts1.mptp 3.101e+41 1.42 1.42 2.809e+40 5.69 2-ONO2-2-NO-1-ethoxyl_ts1.mmmm 2.201e+41 1.31 1.31 2.392e+40 4.85 2-ONO2-2-NO-1-ethoxyl_ts1.tmmm 1.866e+41 1.99 1.99 6.457e+39 1.31 2-ONO2-2-NO-1-ethoxyl_ts1.ptpm 1.212e+42 4.35 4.35 7.788e+38 0.158 2-ONO2-2-NO-1-ethoxyl_ts1.pptp 2.555e+41 3.45 3.45 7.498e+38 0.152 2-ONO2-2-NO-1-ethoxyl_ts1.ptpp 2.827e+41 3.64 3.64 6.007e+38 0.122 2-ONO2-2-NO-1-ethoxyl_ts1.tptp 6.711e+41 4.32 4.32 4.563e+38 0.0925 2-ONO2-2-NO-1-ethoxyl_ts1.mmpp 2.104e+41 4.09 4.09 2.096e+38 0.0425 2-ONO2-2-NO-1-ethoxyl_ts1.tmpp 1.375e+41 4.06 4.06 1.449e+38 0.0294 2-ONO2-2-NO-1-ethoxyl_ts1.pmtp 6.949e+40 6.75 6.75 7.844e+35 0.000159 Total 4.936e+41 100 2-ONO2-2-NO-1-ethoxyl_ts1.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31851283 Electronic state : 2-A Cartesian coordinates (Angs): C 1.125521 1.351249 0.356952 C 0.658269 -0.110180 -0.725181 O 0.313007 2.216509 -0.048707 H 1.008926 0.915095 1.356801 H 2.165170 1.352276 -0.013560 N 1.255322 -1.223738 -0.056441 O -0.670275 -0.241345 -0.992175 H 1.155330 0.159443 -1.652597 N -1.537537 -0.320462 0.152601 O -1.012209 -0.401089 1.214884 O -2.671580 -0.309184 -0.165054 O 2.408974 -1.147869 0.221753 Rotational constants (GHz): 2.4634400 1.3726500 1.0833700 Vibrational harmonic frequencies (cm-1): i735.5000 50.4836 89.8645 111.4563 171.8897 220.7916 271.4999 288.2755 425.6031 442.8687 489.7051 611.6247 737.8160 786.5245 798.7907 856.8259 867.8959 1013.5045 1149.8151 1218.4505 1228.4699 1333.7918 1420.8183 1433.0557 1567.0945 1693.7695 1827.0298 2942.1036 3050.4349 3170.7787 Zero-point correction (Hartree): 0.068962 2-ONO2-2-NO-1-ethoxyl_ts1.mmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31425584 Electronic state : 2-A Cartesian coordinates (Angs): C 1.978706 -0.425629 -0.399774 C 0.698583 0.482825 0.735837 O 1.862039 -1.580436 0.070497 H 1.565913 -0.190306 -1.387028 H 2.816515 0.212999 -0.078928 N 0.637130 1.760161 0.055107 O -0.448222 -0.167814 1.029503 H 1.320173 0.521161 1.621671 N -1.288668 -0.558896 -0.092928 O -0.759181 -0.639797 -1.147381 O -2.389417 -0.777954 0.261686 O -0.415916 2.004016 -0.452722 Rotational constants (GHz): 2.2013700 1.6230300 1.1761200 Vibrational harmonic frequencies (cm-1): i638.6486 41.5923 100.9427 127.0614 180.4370 214.2560 252.9983 307.0347 346.8845 427.8439 554.2674 647.4563 726.0682 770.6308 813.1015 840.9048 914.0050 1000.3823 1134.1409 1194.7789 1232.6891 1347.0667 1421.1103 1430.1565 1574.3045 1662.3077 1840.4675 2963.7479 3068.0129 3211.3106 Zero-point correction (Hartree): 0.069133 2-ONO2-2-NO-1-ethoxyl_ts1.mptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31914362 Electronic state : 2-A Cartesian coordinates (Angs): C -1.286941 1.412788 -0.279386 C -0.605478 -0.278483 0.144118 O -0.328870 2.134855 0.082339 H -1.476373 1.259937 -1.353670 H -2.172313 1.293910 0.367924 N -1.649512 -1.158630 -0.262343 O 0.500355 -0.485682 -0.618267 H -0.442723 -0.189100 1.213206 N 1.759290 -0.305367 0.058952 O 2.657558 -0.341036 -0.701634 O 1.721700 -0.163911 1.236584 O -2.716059 -1.009551 0.251964 Rotational constants (GHz): 2.6784800 1.1430100 0.9351800 Vibrational harmonic frequencies (cm-1): i739.1168 33.5933 66.8328 132.5671 135.7087 205.2970 237.8605 278.9909 380.7482 406.7945 494.4794 622.1242 724.0766 770.8946 792.3663 863.4300 913.6376 1007.4100 1170.6086 1212.5046 1232.9279 1323.8728 1424.5990 1431.0123 1571.8626 1669.6333 1832.2977 2934.4462 3018.7644 3182.3241 Zero-point correction (Hartree): 0.068508 2-ONO2-2-NO-1-ethoxyl_ts1.mptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31850009 Electronic state : 2-A Cartesian coordinates (Angs): C -1.150549 1.489195 -0.341541 C -0.660346 -0.065890 0.538070 O -0.053527 2.104793 -0.306664 H -1.445623 0.953983 -1.260757 H -1.989820 1.836421 0.279732 N -1.924289 -0.738391 0.599582 O 0.242883 -0.688056 -0.265854 H -0.299760 0.266233 1.501483 N 1.628569 -0.381721 0.023073 O 2.330882 -0.749243 -0.846821 O 1.852330 0.148805 1.058599 O -2.288740 -1.285759 -0.396537 Rotational constants (GHz): 2.4879100 1.2915300 1.0155900 Vibrational harmonic frequencies (cm-1): i719.4471 54.9835 73.7363 117.9307 154.7612 187.1047 256.3025 299.7122 321.5000 438.5329 552.3994 638.7864 764.2102 788.8908 809.0351 850.6216 950.5138 1045.4790 1165.1698 1193.3915 1239.1533 1344.9212 1413.0706 1423.5566 1561.7905 1663.4630 1837.4637 2937.7102 3025.3983 3230.9072 Zero-point correction (Hartree): 0.069121 2-ONO2-2-NO-1-ethoxyl_ts1.pmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31028479 Electronic state : 2-A Cartesian coordinates (Angs): C -0.926767 1.493032 -0.010094 C -0.801790 0.032846 1.048850 O -0.582415 1.130607 -1.170001 H -1.961349 1.821424 0.170094 H -0.180917 2.026120 0.609497 N -1.678567 -0.831291 0.315714 O 0.493392 -0.361522 1.197604 H -1.210131 0.261531 2.027445 N 1.394914 -0.218299 0.003969 O 1.422163 -1.166119 -0.687774 O 2.009951 0.784095 0.034422 O -1.379427 -1.126713 -0.783919 Rotational constants (GHz): 2.5260300 1.6401700 1.4610500 Vibrational harmonic frequencies (cm-1): i710.2378 78.1343 103.5602 169.6258 184.3432 213.6255 262.4443 321.9611 440.7493 506.1530 556.2132 589.5922 648.5898 760.5514 823.4557 885.4066 903.8671 1047.4709 1125.1635 1193.1582 1240.4260 1353.5303 1400.9448 1423.6556 1533.8895 1725.9892 1860.8279 2918.2542 3000.6154 3186.3914 Zero-point correction (Hartree): 0.069390 2-ONO2-2-NO-1-ethoxyl_ts1.pptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31538833 Electronic state : 2-A Cartesian coordinates (Angs): C -1.247281 1.409537 0.086421 C -0.413175 -0.101959 0.698701 O -1.799303 1.100249 -0.999128 H -1.864930 1.670526 0.960444 H -0.277869 1.941666 0.054241 N -1.514719 -0.987083 0.769507 O 0.490020 -0.510874 -0.260169 H 0.016638 0.144138 1.661419 N 1.823492 -0.058612 -0.065829 O 2.558051 -0.497700 -0.876637 O 2.015092 0.684433 0.848002 O -2.022925 -1.311350 -0.251141 Rotational constants (GHz): 3.0363200 1.1145800 1.0098800 Vibrational harmonic frequencies (cm-1): i784.4278 52.5243 72.9656 118.3346 166.6332 187.2330 263.2145 327.1755 387.7610 503.2126 557.2672 648.0862 734.2978 798.4442 831.9640 891.7332 925.8133 1042.0647 1140.7730 1181.1044 1233.5082 1342.6965 1406.1242 1413.0131 1544.8605 1697.6725 1810.1180 2913.8978 2991.5916 3211.3858 Zero-point correction (Hartree): 0.069246 2-ONO2-2-NO-1-ethoxyl_ts1.ptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31251207 Electronic state : 2-A Cartesian coordinates (Angs): C 1.719648 -1.046755 0.717835 C 0.412134 0.236972 0.246756 O 2.002701 -1.689520 -0.314964 H 2.409521 -0.260905 1.074766 H 1.100591 -1.527132 1.494507 N 1.067644 1.161252 -0.621664 O -0.597325 -0.428687 -0.376971 H 0.173793 0.649596 1.224103 N -1.931493 -0.025610 0.007287 O -2.016727 0.846323 0.812098 O -2.750771 -0.653217 -0.558200 O 2.058665 1.681056 -0.222000 Rotational constants (GHz): 2.7334300 1.0667000 0.8651200 Vibrational harmonic frequencies (cm-1): i792.2454 22.7591 76.1657 78.7526 135.1877 192.3736 232.1474 279.1164 408.8652 439.1851 498.2302 631.3317 688.7990 727.8554 795.8381 804.6617 856.7255 982.6775 1139.1191 1205.0589 1256.3748 1331.3794 1418.9846 1427.6091 1551.9396 1701.9084 1825.6437 2909.5169 2989.3014 3154.4943 Zero-point correction (Hartree): 0.067803 2-ONO2-2-NO-1-ethoxyl_ts1.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31542192 Electronic state : 2-A Cartesian coordinates (Angs): C 1.841717 -0.945748 0.673060 C 0.381569 0.132213 0.675276 O 2.344224 -0.905394 -0.482647 H 2.406154 -0.526907 1.521638 H 1.223270 -1.820260 0.944051 N 0.966526 1.313994 0.160324 O -0.477626 -0.506757 -0.195750 H 0.004992 0.261483 1.681759 N -1.856890 -0.132549 -0.051992 O -2.098961 0.725983 0.736753 O -2.555577 -0.756473 -0.767439 O 1.445242 1.279738 -0.915390 Rotational constants (GHz): 3.3026600 1.0891900 0.9887400 Vibrational harmonic frequencies (cm-1): i844.7656 38.6510 80.6985 108.4193 155.8562 230.7050 290.1966 298.8219 435.5585 519.4342 549.0117 697.9751 719.3285 800.9455 852.7074 869.7723 912.1728 1053.6961 1133.2181 1191.7958 1236.1150 1358.0048 1399.8207 1417.3534 1527.7210 1724.1704 1815.5063 2923.1762 2989.0336 3213.9978 Zero-point correction (Hartree): 0.069584 2-ONO2-2-NO-1-ethoxyl_ts1.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31782602 Electronic state : 2-A Cartesian coordinates (Angs): C -1.238021 -1.311280 0.117041 C -0.413236 0.119466 -0.741570 O -2.459056 -1.012309 0.143297 H -0.876998 -1.988836 -0.678254 H -0.678893 -1.385244 1.057191 N -0.818262 1.235181 0.026946 O 0.934191 0.006963 -0.980631 H -0.919343 0.067332 -1.701816 N 1.792193 -0.038701 0.168571 O 1.272865 0.023456 1.234937 O 2.925573 -0.128903 -0.147067 O -1.977916 1.371077 0.212143 Rotational constants (GHz): 3.4244900 1.0850400 0.9954600 Vibrational harmonic frequencies (cm-1): i761.7274 52.4923 83.8000 129.7615 162.8909 203.4317 308.5220 349.6910 402.6226 442.3874 524.8348 622.7105 738.2384 793.2153 806.0244 863.8285 911.8313 1081.6233 1154.6971 1183.2822 1228.8334 1334.3451 1410.7796 1428.1100 1558.0341 1706.1509 1818.7154 2922.1008 3057.0186 3163.5115 Zero-point correction (Hartree): 0.069355 2-ONO2-2-NO-1-ethoxyl_ts1.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31406484 Electronic state : 2-A Cartesian coordinates (Angs): C 1.772846 -0.836110 -0.378611 C 0.625824 0.278901 0.723798 O 2.903918 -0.572593 0.086657 H 1.241057 -1.740675 -0.037771 H 1.492629 -0.486294 -1.379145 N 0.691324 1.504470 -0.046691 O -0.591146 -0.217637 1.061572 H 1.259132 0.310314 1.600933 N -1.484694 -0.504571 -0.049818 O -0.962276 -0.844314 -1.058993 O -2.613469 -0.410102 0.265108 O -0.340933 1.827222 -0.551792 Rotational constants (GHz): 2.8704300 1.2438600 1.0682100 Vibrational harmonic frequencies (cm-1): i628.5933 63.2413 111.5217 147.6492 172.7235 204.6158 245.7529 302.9667 365.9099 412.7669 567.2929 624.9189 650.4841 765.8660 839.1209 843.7702 928.1781 995.9044 1131.5174 1160.4187 1233.2721 1339.4131 1414.1775 1427.0336 1558.6388 1669.9511 1836.3353 2946.8619 3059.7276 3218.7880 Zero-point correction (Hartree): 0.068889 2-ONO2-2-NO-1-ethoxyl_ts1.tptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -563.31316341 Electronic state : 2-A Cartesian coordinates (Angs): C 1.378768 -1.136033 -0.695992 C 0.464035 0.088906 0.434079 O 2.335983 -1.593507 -0.033975 H 0.468605 -1.752114 -0.810612 H 1.556178 -0.416743 -1.511561 N 1.492995 1.062286 0.627317 O -0.617623 0.554010 -0.256159 H 0.264801 -0.515440 1.307915 N -1.862971 -0.109869 0.017014 O -2.748498 0.370755 -0.593177 O -1.828690 -1.021044 0.779963 O 1.514258 1.977303 -0.137224 Rotational constants (GHz): 2.5661200 1.1299100 0.8800200 Vibrational harmonic frequencies (cm-1): i694.3482 41.4861 69.1324 93.8181 143.7140 188.4899 206.5833 305.3673 347.4813 401.0219 556.2288 646.0989 698.0595 779.2171 794.8794 854.8256 931.3719 1029.7913 1150.6058 1169.6415 1233.8146 1339.1276 1411.3670 1419.8193 1556.3175 1674.6389 1823.4804 2918.5870 3004.7544 3234.6487 Zero-point correction (Hartree): 0.068401 2-ONO2-2-NO-1-ethoxyl_ts1.tttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -562.56854786 E(CCSD/Aug-CC-pVTZ) (Hartree): -562.46679985 T1 diagnostic: 0.044133 E(MP2/Aug-CC-pVTZ) (Hartree): -562.43140904 E(MP3/Aug-CC-pVTZ) (Hartree): -562.42256081 E(PMP2/Aug-CC-pVTZ) (Hartree): -562.46995618 E(PMP3/Aug-CC-pVTZ) (Hartree): -562.45662337 E(PUHF/Aug-CC-pVTZ) (Hartree): -560.59299670 E(UHF/Aug-CC-pVTZ) (Hartree): -560.55215223 E(UM062X/Aug-CC-pVTZ) (Hartree): -563.32115840 Electronic state : 2-A Cartesian coordinates (Angs): C 1.661100 -1.275054 0.053231 C 0.351715 -0.006206 0.148995 O 2.731336 -0.722576 0.424826 H 1.120645 -1.913313 0.774265 H 1.553347 -1.611021 -0.989105 N 0.933384 1.048320 -0.584395 O -0.766799 -0.521700 -0.444884 H 0.275824 0.212042 1.209990 N -2.019529 -0.016955 0.066634 O -2.941827 -0.554428 -0.432374 O -1.949786 0.840850 0.886430 O 1.999115 1.430391 -0.257020 Rotational constants (GHz): 3.7814800 0.9527800 0.8390300 Vibrational harmonic frequencies (cm-1): i816.2522 48.6580 78.8963 113.7774 171.5991 209.0416 305.5399 336.2201 433.1612 466.3556 536.5552 669.4641 714.3625 790.0533 801.1726 858.2789 943.7800 1086.3233 1168.1507 1194.9431 1227.8133 1337.3348 1398.4326 1427.7267 1542.0903 1720.0759 1824.0642 2929.8688 3008.6770 3170.2442 Zero-point correction (Hartree): 0.069513 ################################################################################# 2-ONO2-2-NO2-1-ethoxy (beta -NO2) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- 2-ONO2-2-NO2-1-ethoxyl.mttt 9.150e+41 0.00 0.00 9.150e+41 44.6 2-ONO2-2-NO2-1-ethoxyl.tttt 7.960e+42 1.33 1.33 8.495e+41 41.4 2-ONO2-2-NO2-1-ethoxyl.pttm 6.629e+41 0.51 0.51 2.808e+41 13.7 2-ONO2-2-NO2-1-ethoxyl.mmmt 6.376e+41 2.84 2.84 5.303e+39 0.259 2-ONO2-2-NO2-1-ethoxyl.pmpm 4.156e+41 4.93 4.93 1.014e+38 0.00494 2-ONO2-2-NO2-1-ethoxyl.mtmm 9.176e+41 5.64 5.64 6.686e+37 0.00326 2-ONO2-2-NO2-1-ethoxyl.ttmm 7.792e+41 7.19 7.19 4.175e+36 0.000204 2-ONO2-2-NO2-1-ethoxyl.mmmm 7.182e+41 8.97 8.97 1.889e+35 9.21e-06 2-ONO2-2-NO2-1-ethoxyl.tmtm 4.639e+41 9.12 9.12 9.548e+34 4.66e-06 Total 2.051e+42 100 2-ONO2-2-NO2-1-ethoxyl.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54486194 Electronic state : 2-A Cartesian coordinates (Angs): C 0.662968 1.634269 0.292939 C 0.541455 0.406031 -0.635316 O -0.359449 2.469960 -0.103167 H 0.558363 1.327543 1.333464 H 1.648011 2.067840 0.111024 N 1.422500 -0.725469 -0.102723 O -0.735767 -0.051751 -0.928686 H 0.953491 0.637263 -1.616005 N -1.525297 -0.453891 0.182602 O -0.995283 -0.439892 1.250514 O -2.616989 -0.758623 -0.139967 O 2.453856 -0.373128 0.413897 O 1.045278 -1.848930 -0.284262 Rotational constants (GHz): 1.8612200 1.3370900 0.9341200 Vibrational harmonic frequencies (cm-1): 41.6972 58.5929 93.9978 151.5637 210.3521 278.8584 336.2422 370.8932 448.7580 473.7503 609.1257 661.1325 746.7481 805.3995 841.3930 884.6483 908.6639 982.2207 1105.7420 1180.4539 1197.6547 1297.6450 1332.5124 1357.7320 1421.6779 1478.7648 1538.5149 1711.3366 1731.9950 1817.7385 3068.0778 3141.1491 3188.7628 Zero-point correction (Hartree): 0.080815 2-ONO2-2-NO2-1-ethoxyl.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55170024 Electronic state : 2-A Cartesian coordinates (Angs): C 0.517248 1.676854 0.114986 C 0.545604 0.360801 -0.702997 O -0.671057 2.318345 0.032874 H 0.732282 1.484100 1.174156 H 1.324289 2.338898 -0.222452 N 1.497072 -0.634762 -0.054781 O -0.681861 -0.220818 -0.979484 H 0.974503 0.526178 -1.689757 N -1.486656 -0.508480 0.151981 O -0.999679 -0.307417 1.223082 O -2.545692 -0.928399 -0.150830 O 1.184305 -1.791052 -0.018502 O 2.528847 -0.142208 0.341075 Rotational constants (GHz): 1.9570200 1.3168100 0.9403000 Vibrational harmonic frequencies (cm-1): 50.7376 62.2217 88.9725 152.5813 199.0036 267.5645 335.8435 360.4268 449.9133 494.2195 623.3990 630.8547 681.8220 778.9279 806.5195 864.9434 892.2825 918.0080 982.0905 1108.6243 1186.8140 1202.8594 1309.9989 1344.5910 1356.3527 1392.3803 1436.1472 1486.1941 1722.0236 1813.7974 3009.3969 3034.6455 3138.8961 Zero-point correction (Hartree): 0.077875 2-ONO2-2-NO2-1-ethoxyl.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54905733 Electronic state : 2-A Cartesian coordinates (Angs): C -1.783746 1.020770 -0.300968 C -0.576532 0.241510 0.234507 O -1.669938 2.286994 0.227848 H -1.716897 1.035328 -1.393963 H -2.680276 0.500565 0.043456 N -0.794131 -1.237394 -0.104780 O 0.550094 0.719475 -0.410244 H -0.508022 0.278079 1.317933 N 1.777679 0.246254 0.137528 O 1.697854 -0.428402 1.116965 O 2.709776 0.616134 -0.481297 O -1.695961 -1.766611 0.494508 O -0.069071 -1.733799 -0.922516 Rotational constants (GHz): 1.7650800 1.2168700 0.8416000 Vibrational harmonic frequencies (cm-1): 43.0202 75.8984 100.9022 115.8687 182.5128 230.3851 316.1614 358.2704 432.9111 459.3450 660.1948 685.2853 742.7461 793.4602 812.2853 893.8845 936.5764 990.7711 1096.7242 1145.3649 1226.0766 1295.8062 1333.4585 1350.6090 1390.6303 1438.6258 1479.6890 1530.0477 1730.2949 1819.4196 3035.6321 3116.3984 3166.3323 Zero-point correction (Hartree): 0.079703 2-ONO2-2-NO2-1-ethoxyl.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -637.71465495 E(CCSD/Aug-CC-pVTZ) (Hartree): -637.60518586 T1 diagnostic: 0.026819 E(MP2/Aug-CC-pVTZ) (Hartree): -637.60645830 E(MP3/Aug-CC-pVTZ) (Hartree): -637.57756695 E(PMP2/Aug-CC-pVTZ) (Hartree): -637.61676872 E(PMP3/Aug-CC-pVTZ) (Hartree): -637.58521514 E(PUHF/Aug-CC-pVTZ) (Hartree): -635.46617232 E(UHF/Aug-CC-pVTZ) (Hartree): -635.45449989 E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55618797 Electronic state : 2-A Cartesian coordinates (Angs): C 1.783106 -0.983916 -0.267896 C 0.567468 -0.211330 0.245663 O 1.825069 -2.257839 0.196998 H 1.797340 -0.985661 -1.367137 H 2.697649 -0.465509 0.054526 N 0.753599 1.263148 -0.100715 O -0.542583 -0.721042 -0.405627 H 0.489378 -0.246431 1.328365 N -1.789230 -0.294324 0.134769 O -2.703851 -0.692232 -0.494209 O -1.742128 0.375780 1.118900 O -0.001209 1.763778 -0.888702 O 1.684902 1.792469 0.457548 Rotational constants (GHz): 1.7633200 1.1941200 0.8254700 Vibrational harmonic frequencies (cm-1): 46.0913 73.9349 106.5035 114.5329 174.3832 226.9282 322.8180 364.2605 441.0152 465.3308 620.3726 680.4609 704.5289 766.2037 802.0454 822.5811 897.5943 957.8445 1041.4496 1109.0101 1149.3967 1237.8719 1282.8093 1347.0872 1370.8130 1391.3848 1429.6793 1487.7952 1724.0525 1817.7884 2994.3497 3031.2230 3166.8425 Zero-point correction (Hartree): 0.077843 2-ONO2-2-NO2-1-ethoxyl.pmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54897040 Electronic state : 2-A Cartesian coordinates (Angs): C -0.911125 1.468609 0.524028 C -0.492792 0.033705 0.899973 O -1.132436 1.693063 -0.797867 H -1.882562 1.662711 1.001980 H -0.191930 2.171671 0.958814 N -1.158294 -0.933131 -0.066543 O 0.863004 -0.258342 1.035468 H -0.896412 -0.228536 1.875292 N 1.708318 0.042096 -0.070561 O 1.262929 0.753955 -0.913360 O 2.769582 -0.460042 0.043684 O -2.363631 -0.909275 -0.036690 O -0.456418 -1.617169 -0.758781 Rotational constants (GHz): 2.2124100 1.2072800 0.9900500 Vibrational harmonic frequencies (cm-1): 52.5839 77.0207 130.7417 143.8600 192.9323 232.4851 318.5669 354.0645 450.8281 524.8279 635.8678 650.1897 720.5606 803.6675 829.5193 884.2962 888.6628 948.9810 1005.8138 1103.2944 1151.8947 1248.7646 1292.8321 1360.1976 1382.5452 1391.6659 1426.7465 1489.7713 1731.7863 1816.2275 3000.0433 3058.5036 3147.0216 Zero-point correction (Hartree): 0.078476 2-ONO2-2-NO2-1-ethoxyl.pttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55555147 Electronic state : 2-A Cartesian coordinates (Angs): C -1.619512 -1.211593 -0.544407 C -0.440565 -0.244113 -0.585766 O -2.081029 -1.458422 0.710298 H -2.453070 -0.772016 -1.111421 H -1.344536 -2.143821 -1.052778 N -0.843672 1.031205 0.150352 O 0.621443 -0.855115 0.062177 H -0.197638 0.078366 -1.595250 N 1.868694 -0.184497 -0.092251 O 2.712942 -0.660451 0.579011 O 1.895653 0.720778 -0.866812 O -1.786498 1.607767 -0.337142 O -0.214943 1.351036 1.119191 Rotational constants (GHz): 2.1917600 1.0909500 0.8812200 Vibrational harmonic frequencies (cm-1): 57.7619 82.1635 89.1112 124.8800 155.8856 275.6336 291.3868 351.6309 452.3207 544.7957 626.8748 651.5053 719.0983 779.4771 807.6759 867.4831 897.0335 929.9212 998.4992 1104.0339 1127.3668 1238.8730 1309.2814 1344.6703 1371.1165 1383.0548 1426.4894 1487.7503 1730.8468 1817.7415 2999.6416 3048.8744 3152.7202 Zero-point correction (Hartree): 0.078017 2-ONO2-2-NO2-1-ethoxyl.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54471120 Electronic state : 2-A Cartesian coordinates (Angs): C -1.116380 -1.280145 0.381364 C -0.532881 -0.225696 -0.583373 O -2.303984 -1.673567 -0.201972 H -0.400402 -2.105373 0.428496 H -1.275598 -0.838430 1.364810 N -0.794382 1.194393 -0.070105 O 0.801543 -0.373451 -0.940529 H -1.063259 -0.262627 -1.534399 N 1.717403 -0.305673 0.142985 O 2.838505 -0.346960 -0.217442 O 1.243747 -0.230996 1.236177 O -1.886735 1.371980 0.401013 O 0.078635 2.005549 -0.221875 Rotational constants (GHz): 2.0632500 1.1719900 0.8893800 Vibrational harmonic frequencies (cm-1): 58.3279 72.7095 96.7140 153.3419 190.0607 292.2589 340.5217 383.1313 430.0286 466.8449 622.2813 650.0526 724.1555 807.1927 869.3489 889.9875 922.8084 986.4538 1108.3851 1142.5987 1207.8872 1306.3868 1338.7570 1363.7344 1425.6268 1478.0249 1512.3987 1730.0058 1773.2053 1815.3510 3051.1767 3130.7365 3168.6744 Zero-point correction (Hartree): 0.080896 2-ONO2-2-NO2-1-ethoxyl.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54732316 Electronic state : 2-A Cartesian coordinates (Angs): C -1.522569 -1.376840 0.223457 C -0.438281 -0.418232 -0.288097 O -2.718453 -0.982979 -0.331157 H -1.221531 -2.378904 -0.095554 H -1.539441 -1.302755 1.315923 N -0.758986 0.990090 0.204366 O 0.742455 -0.880450 0.277216 H -0.410139 -0.341363 -1.370780 N 1.904388 -0.193999 -0.176640 O 1.727951 0.663934 -0.984705 O 2.887118 -0.598490 0.333574 O -1.480095 1.627589 -0.515517 O -0.294176 1.322998 1.263611 Rotational constants (GHz): 2.3642400 1.0232300 0.8493200 Vibrational harmonic frequencies (cm-1): 57.3055 76.0910 95.3532 105.3396 174.1130 225.2414 337.1456 347.5803 412.3843 452.9439 666.7165 730.2139 741.5314 763.5945 808.9997 895.5750 905.7180 1041.4258 1130.4634 1159.6443 1187.7326 1313.8684 1320.0341 1348.7218 1422.3608 1483.5976 1524.7490 1671.3527 1767.3756 1817.6973 3031.5244 3116.4708 3172.5818 Zero-point correction (Hartree): 0.080432 2-ONO2-2-NO2-1-ethoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55355635 Electronic state : 2-A Cartesian coordinates (Angs): C 1.596657 -1.244579 -0.307440 C 0.460407 -0.385328 0.261238 O 2.776430 -1.100107 0.342140 H 1.298517 -2.301356 -0.224032 H 1.712179 -1.055290 -1.384114 N 0.698600 1.053139 -0.177016 O -0.708348 -0.876244 -0.304872 H 0.456219 -0.362379 1.346875 N -1.894923 -0.262803 0.184899 O -2.860524 -0.658097 -0.365220 O -1.755784 0.531366 1.062170 O 0.093459 1.451750 -1.138790 O 1.525387 1.647097 0.464986 Rotational constants (GHz): 2.3195800 1.0140200 0.8319100 Vibrational harmonic frequencies (cm-1): 5.8465 71.4010 97.8498 111.4724 155.9115 213.0631 340.5157 357.2530 422.1626 448.7760 584.3700 669.1810 735.1680 759.8578 771.4753 812.4572 897.1614 915.9622 1071.8373 1114.7197 1177.6767 1187.0725 1291.2538 1340.3613 1363.8541 1389.7884 1426.1181 1489.1916 1725.3467 1816.0270 2984.4081 3021.1299 3172.4131 Zero-point correction (Hartree): 0.077323 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- 2-ONO2-2-NO2-1-ethoxyl_ts1.mtmm 4.806e+42 0.03 0.03 4.552e+42 62.1 2-ONO2-2-NO2-1-ethoxyl_ts1.mmmt 1.079e+42 0.00 0.00 1.079e+42 14.7 2-ONO2-2-NO2-1-ethoxyl_ts1.tptm 3.580e+42 0.78 0.78 9.512e+41 13 2-ONO2-2-NO2-1-ethoxyl_ts1.pttp 2.649e+42 0.92 0.92 5.604e+41 7.64 2-ONO2-2-NO2-1-ethoxyl_ts1.tmtm 9.560e+41 1.42 1.42 8.760e+40 1.19 2-ONO2-2-NO2-1-ethoxyl_ts1.pppm 3.903e+42 2.37 2.37 7.113e+40 0.97 2-ONO2-2-NO2-1-ethoxyl_ts1.pppp 1.557e+42 2.53 2.53 2.187e+40 0.298 2-ONO2-2-NO2-1-ethoxyl_ts1.pmpm 9.335e+41 2.85 2.85 7.567e+39 0.103 2-ONO2-2-NO2-1-ethoxyl_ts1.pmmp 8.463e+41 4.14 4.14 7.769e+38 0.0106 Total 7.332e+42 100 2-ONO2-2-NO2-1-ethoxyl_ts1.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -637.67895800 E(CCSD/Aug-CC-pVTZ) (Hartree): -637.56355021 T1 diagnostic: 0.032739 E(MP2/Aug-CC-pVTZ) (Hartree): -637.56065187 E(MP3/Aug-CC-pVTZ) (Hartree): -637.52495243 E(PMP2/Aug-CC-pVTZ) (Hartree): -637.58650596 E(PMP3/Aug-CC-pVTZ) (Hartree): -637.54464796 E(PUHF/Aug-CC-pVTZ) (Hartree): -635.42274654 E(UHF/Aug-CC-pVTZ) (Hartree): -635.39334992 E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51987492 Electronic state : 2-A Cartesian coordinates (Angs): C -0.829642 1.836422 -0.342769 C -0.566367 0.147081 0.781787 O 0.171947 2.462295 0.033562 H -0.832457 1.318616 -1.311339 H -1.818849 2.046418 0.087033 N -1.371583 -0.864252 0.053285 O 0.698278 -0.172424 1.037687 H -1.081409 0.505730 1.662348 N 1.600524 -0.334792 -0.132886 O 1.142529 -0.061454 -1.183225 O 2.651946 -0.714377 0.219251 O -0.815393 -1.865183 -0.321009 O -2.536034 -0.571166 -0.100633 Rotational constants (GHz): 1.7989700 1.2937700 0.9024300 Vibrational harmonic frequencies (cm-1): i519.2845 38.4398 69.6253 119.0304 148.3532 162.3693 222.9604 265.4876 329.7479 373.6866 445.6209 560.8503 618.8505 673.1531 718.0003 769.3132 781.7293 820.1921 889.7246 1011.7336 1145.0530 1227.1612 1230.7715 1321.1066 1438.3005 1440.6316 1457.5252 1604.2201 1694.8407 1872.0500 2982.2310 3064.2003 3223.3372 Zero-point correction (Hartree): 0.074542 2-ONO2-2-NO2-1-ethoxyl_ts1.mtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -637.67875234 E(CCSD/Aug-CC-pVTZ) (Hartree): -637.56398558 T1 diagnostic: 0.031445 E(MP2/Aug-CC-pVTZ) (Hartree): -637.56264400 E(MP3/Aug-CC-pVTZ) (Hartree): -637.52640341 E(PMP2/Aug-CC-pVTZ) (Hartree): -637.58826063 E(PMP3/Aug-CC-pVTZ) (Hartree): -637.54581006 E(PUHF/Aug-CC-pVTZ) (Hartree): -635.42648726 E(UHF/Aug-CC-pVTZ) (Hartree): -635.39721357 E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51872872 Electronic state : 2-A Cartesian coordinates (Angs): C -2.148701 -1.041224 0.283186 C -0.442875 -0.096472 -0.373546 O -1.998336 -2.152976 -0.231852 H -1.881931 -0.877036 1.340221 H -2.805258 -0.290314 -0.180716 N -0.695631 1.280588 0.106788 O 0.512596 -0.753869 0.278986 H -0.558143 -0.183180 -1.445481 N 1.892726 -0.343778 -0.122055 O 1.940429 0.462182 -0.987917 O 2.703243 -0.908319 0.504165 O -1.505989 1.908854 -0.536041 O -0.100054 1.646509 1.089534 Rotational constants (GHz): 1.7284800 1.0979200 0.7798200 Vibrational harmonic frequencies (cm-1): i538.0935 43.5718 58.3525 72.2536 91.6369 133.0851 138.8700 249.8693 335.7518 348.9274 440.1520 550.1389 577.6582 671.2212 727.8570 746.6001 769.5866 788.6506 861.9026 987.1139 1151.6789 1216.9698 1241.4533 1315.3081 1425.9193 1442.0599 1469.2433 1609.8544 1694.8938 1861.0204 2951.8395 3041.4779 3224.4382 Zero-point correction (Hartree): 0.073447 2-ONO2-2-NO2-1-ethoxyl_ts1.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51240115 Electronic state : 2-A Cartesian coordinates (Angs): C -0.221243 1.810709 -0.132319 C -0.592726 0.159171 0.927029 O 0.198456 1.320685 -1.195519 H -1.243247 2.206760 -0.067812 H 0.494817 2.180735 0.620041 N -1.619062 -0.459479 0.035393 O 0.479973 -0.541537 1.149763 H -1.063822 0.633950 1.782616 N 1.699506 -0.411418 0.057331 O 1.675892 -1.263176 -0.723850 O 2.404943 0.462525 0.368854 O -1.268434 -1.355504 -0.682429 O -2.724210 0.033952 0.114160 Rotational constants (GHz): 2.2745500 1.1296600 0.9775000 Vibrational harmonic frequencies (cm-1): i556.1043 67.5920 81.3749 97.9562 153.1544 162.9328 187.7265 234.1950 280.9182 341.3292 444.2326 495.8824 529.4207 664.2021 720.1784 736.4027 749.9631 800.4524 873.3738 977.0413 1146.7345 1242.8344 1256.1793 1319.4590 1427.6934 1442.1957 1463.2020 1593.1377 1710.4423 1954.7534 2954.7262 3054.3208 3172.3261 Zero-point correction (Hartree): 0.073668 2-ONO2-2-NO2-1-ethoxyl_ts1.pmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51498886 Electronic state : 2-A Cartesian coordinates (Angs): C -1.293881 1.627500 0.414192 C -0.470708 -0.152098 0.955685 O -1.360643 1.593239 -0.821569 H -2.197444 1.423633 1.008672 H -0.496227 2.197757 0.916613 N -0.990997 -1.045916 -0.102759 O 0.843069 -0.184739 1.146548 H -1.016871 -0.273429 1.882635 N 1.729860 0.162622 -0.041617 O 1.360593 1.077381 -0.672737 O 2.673428 -0.527257 -0.051600 O -2.165094 -1.310604 -0.025230 O -0.210600 -1.400184 -0.952482 Rotational constants (GHz): 2.0243400 1.2112500 0.9665100 Vibrational harmonic frequencies (cm-1): i505.3109 50.5500 99.4205 110.9956 118.3395 151.8207 174.0627 254.8933 328.6152 354.1012 476.2825 525.7091 604.8796 673.7384 731.3672 751.9045 775.6596 826.5764 897.2817 1014.1537 1132.4008 1224.5050 1252.5465 1314.3685 1433.2148 1446.5757 1460.4052 1590.4921 1710.5012 1899.4429 2949.5585 3026.1694 3209.5364 Zero-point correction (Hartree): 0.074200 2-ONO2-2-NO2-1-ethoxyl_ts1.pppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51581739 Electronic state : 2-A Cartesian coordinates (Angs): C -0.801900 1.834069 0.155499 C -0.274519 -0.121045 0.447605 O -1.152115 1.828544 -1.027443 H -1.547674 1.807217 0.965040 H 0.206408 2.181841 0.438715 N -1.526863 -0.805697 0.125070 O 0.703778 -0.453223 -0.414363 H -0.057524 -0.082893 1.505792 N 2.041646 -0.190233 0.062957 O 2.132391 0.294977 1.145038 O 2.846329 -0.507521 -0.731541 O -2.379836 -0.701248 0.982559 O -1.618818 -1.363131 -0.934795 Rotational constants (GHz): 2.0807100 0.9173800 0.8097000 Vibrational harmonic frequencies (cm-1): i501.5003 38.6226 58.5039 79.2065 81.8438 155.1075 188.6405 224.0488 303.3197 382.2908 440.6010 617.1565 630.1735 709.7893 745.1339 786.4028 793.1506 857.9464 872.0485 1040.3822 1146.3487 1218.8181 1248.4178 1312.4085 1420.6891 1431.6905 1470.1547 1614.4958 1704.2726 1833.8488 2940.2007 3023.9348 3228.4092 Zero-point correction (Hartree): 0.074264 2-ONO2-2-NO2-1-ethoxyl_ts1.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51595449 Electronic state : 2-A Cartesian coordinates (Angs): C -0.358883 1.816759 -0.070501 C -0.451106 -0.103837 0.503924 O 0.330547 1.704189 -1.100698 H -1.441920 1.988604 -0.137446 H 0.119773 2.133281 0.867989 N -1.795373 -0.495616 0.068221 O 0.481626 -0.824142 -0.146077 H -0.378030 0.012994 1.576904 N 1.835234 -0.435543 0.178889 O 1.956288 0.295901 1.108358 O 2.612890 -0.945926 -0.536303 O -1.916127 -1.090389 -0.968661 O -2.680089 -0.126420 0.813661 Rotational constants (GHz): 2.2661800 0.9636700 0.8498800 Vibrational harmonic frequencies (cm-1): i570.4554 59.2133 68.6113 78.4643 100.6189 168.1529 187.1828 266.9076 299.4753 384.3892 447.1660 629.2721 638.5026 706.9241 752.7153 779.9281 807.7061 854.4054 904.5650 1046.0586 1152.0704 1220.9578 1232.5510 1311.4804 1422.1965 1434.8470 1444.2138 1590.8617 1699.8481 1838.7611 2968.6130 3053.7919 3215.6342 Zero-point correction (Hartree): 0.074647 2-ONO2-2-NO2-1-ethoxyl_ts1.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51738283 Electronic state : 2-A Cartesian coordinates (Angs): C -2.018894 -1.304602 -0.521755 C -0.340712 -0.116755 -0.622125 O -2.199636 -1.364809 0.696465 H -2.593806 -0.594940 -1.136519 H -1.519528 -2.129714 -1.054304 N -0.772415 1.065196 0.154303 O 0.603692 -0.864466 -0.054668 H -0.330894 0.082948 -1.687038 N 1.959038 -0.231233 -0.088800 O 2.740195 -0.866341 0.506230 O 2.022281 0.776231 -0.707206 O -0.287954 1.222334 1.243480 O -1.591642 1.763565 -0.398972 Rotational constants (GHz): 2.1082300 1.0254900 0.8266500 Vibrational harmonic frequencies (cm-1): i528.5884 55.0100 64.7673 80.3899 97.6179 119.2361 168.8560 242.2536 340.0371 369.6443 442.5602 548.3306 588.5819 673.7935 717.0584 734.6837 764.5570 792.4359 859.0434 988.6945 1141.9392 1215.9813 1249.8787 1309.7586 1427.0919 1447.5713 1470.8801 1606.9906 1710.9585 1861.6387 2950.4509 3032.8762 3196.1284 Zero-point correction (Hartree): 0.073516 2-ONO2-2-NO2-1-ethoxyl_ts1.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51756241 Electronic state : 2-A Cartesian coordinates (Angs): C 1.399330 -1.417917 -0.411595 C 0.472394 -0.008657 0.752297 O 2.518748 -1.449094 0.115045 H 0.641102 -2.173126 -0.152729 H 1.243755 -0.894628 -1.366130 N 0.689361 1.246633 -0.008892 O -0.799855 -0.269724 1.068797 H 1.127755 -0.079893 1.608971 N -1.748705 -0.406693 -0.066893 O -2.835389 -0.126667 0.265586 O -1.283086 -0.815511 -1.071714 O 1.831215 1.623742 -0.073486 O -0.285076 1.765692 -0.504706 Rotational constants (GHz): 2.0468400 1.1083500 0.8539400 Vibrational harmonic frequencies (cm-1): i516.8837 40.7462 87.0921 110.3256 151.2890 171.0217 197.9545 281.7187 318.1868 344.4049 471.0118 566.0331 606.4165 668.7825 728.9145 775.8855 796.1443 841.3400 895.5037 1010.2675 1145.1364 1204.4877 1240.0364 1318.3923 1428.8206 1438.6032 1455.8073 1593.8584 1699.6790 1869.9937 2959.8429 3047.1260 3230.2113 Zero-point correction (Hartree): 0.074485 2-ONO2-2-NO2-1-ethoxyl_ts1.tptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51753414 Electronic state : 2-A Cartesian coordinates (Angs): C -1.880903 1.449377 -0.217542 C -0.355122 0.258968 0.446243 O -2.870153 0.899216 0.277474 H -1.437813 2.338809 0.256115 H -1.609864 1.277483 -1.270792 N -0.693694 -1.031815 -0.189023 O 0.674623 0.911987 -0.094100 H -0.511535 0.236771 1.516890 N 2.002694 0.246844 0.150586 O 2.867156 0.815759 -0.393828 O 1.953528 -0.712035 0.839736 O -1.401701 -1.754859 0.463871 O -0.246908 -1.236109 -1.293823 Rotational constants (GHz): 2.2908100 0.9554400 0.7856000 Vibrational harmonic frequencies (cm-1): i544.1776 50.4530 58.0692 80.6649 92.0257 121.7383 152.0845 265.9758 320.9619 345.4988 436.8732 525.6873 576.7865 666.4471 738.4339 756.5108 773.1516 788.1097 866.2969 988.1295 1155.8686 1205.6420 1236.6674 1312.2396 1421.1725 1446.4813 1464.9055 1606.2923 1708.7090 1866.7465 2957.0290 3038.9125 3217.0866 Zero-point correction (Hartree): 0.073452 ################################################################################# 2-ONO2-2-ONO-1-ethoxy (beta -ONO) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- 2-ONO2-2-ONO-1-ethoxyl.ttttt 1.319e+42 0.00 0.00 1.319e+42 53.8 2-ONO2-2-ONO-1-ethoxyl.mpptt 1.367e+42 0.24 0.24 9.050e+41 36.9 2-ONO2-2-ONO-1-ethoxyl.mpmtt 2.167e+42 2.06 2.06 6.691e+40 2.73 2-ONO2-2-ONO-1-ethoxyl.ptttt 1.165e+42 2.03 2.03 3.765e+40 1.54 2-ONO2-2-ONO-1-ethoxyl.ttmpt 2.164e+42 2.50 2.50 3.159e+40 1.29 2-ONO2-2-ONO-1-ethoxyl.ttttp 1.057e+42 2.09 2.09 3.088e+40 1.26 2-ONO2-2-ONO-1-ethoxyl.mmmtt 3.172e+42 2.96 2.96 2.150e+40 0.877 2-ONO2-2-ONO-1-ethoxyl.mpmtm 1.694e+42 2.92 2.92 1.226e+40 0.5 2-ONO2-2-ONO-1-ethoxyl.ttmtm 2.568e+42 3.37 3.37 8.633e+39 0.352 2-ONO2-2-ONO-1-ethoxyl.tptmm 1.657e+42 3.14 3.14 8.239e+39 0.336 2-ONO2-2-ONO-1-ethoxyl.tptpt 3.013e+42 4.10 4.10 2.955e+39 0.121 2-ONO2-2-ONO-1-ethoxyl.ptppt 1.711e+42 4.23 4.23 1.346e+39 0.0549 2-ONO2-2-ONO-1-ethoxyl.mmmmp 2.488e+42 4.58 4.58 1.081e+39 0.0441 2-ONO2-2-ONO-1-ethoxyl.ptmpt 1.664e+42 4.44 4.44 9.199e+38 0.0375 2-ONO2-2-ONO-1-ethoxyl.ppmmp 1.240e+42 4.28 4.28 9.001e+38 0.0367 2-ONO2-2-ONO-1-ethoxyl.tmtpt 1.281e+42 5.01 5.01 2.700e+38 0.011 2-ONO2-2-ONO-1-ethoxyl.ppppt 1.827e+42 5.33 5.33 2.266e+38 0.00925 2-ONO2-2-ONO-1-ethoxyl.mttpm 1.067e+42 5.04 5.04 2.133e+38 0.0087 2-ONO2-2-ONO-1-ethoxyl.mmppt 7.984e+41 5.06 5.06 1.556e+38 0.00635 2-ONO2-2-ONO-1-ethoxyl.ttmtt 1.204e+42 5.53 5.53 1.055e+38 0.0043 2-ONO2-2-ONO-1-ethoxyl.tpmpp 1.518e+42 5.84 5.84 7.952e+37 0.00325 2-ONO2-2-ONO-1-ethoxyl.pmttt 1.404e+42 6.22 6.22 3.838e+37 0.00157 2-ONO2-2-ONO-1-ethoxyl.mtttt 1.126e+42 6.34 6.34 2.522e+37 0.00103 2-ONO2-2-ONO-1-ethoxyl.mttpt 1.902e+42 6.82 6.82 1.900e+37 0.000776 2-ONO2-2-ONO-1-ethoxyl.ptmtt 1.027e+42 6.56 6.56 1.600e+37 0.000653 2-ONO2-2-ONO-1-ethoxyl.tpttt 2.159e+42 7.09 7.09 1.366e+37 0.000557 2-ONO2-2-ONO-1-ethoxyl.tptpp 3.091e+42 7.44 7.44 1.087e+37 0.000444 2-ONO2-2-ONO-1-ethoxyl.tmpmp 8.068e+41 7.15 7.15 4.571e+36 0.000187 2-ONO2-2-ONO-1-ethoxyl.pppmm 1.635e+42 7.58 7.58 4.514e+36 0.000184 2-ONO2-2-ONO-1-ethoxyl.tmptt 1.686e+42 7.89 7.89 2.742e+36 0.000112 2-ONO2-2-ONO-1-ethoxyl.mtttm 1.656e+42 7.90 7.90 2.666e+36 0.000109 2-ONO2-2-ONO-1-ethoxyl.mmttt 2.116e+42 8.11 8.11 2.371e+36 9.68e-05 2-ONO2-2-ONO-1-ethoxyl.mtmtp 9.145e+41 7.68 7.68 2.146e+36 8.76e-05 2-ONO2-2-ONO-1-ethoxyl.pmttm 9.498e+41 7.84 7.84 1.698e+36 6.93e-05 2-ONO2-2-ONO-1-ethoxyl.tpmmp 8.558e+41 7.83 7.83 1.544e+36 6.3e-05 2-ONO2-2-ONO-1-ethoxyl.ppmtt 1.975e+42 8.34 8.34 1.502e+36 6.13e-05 2-ONO2-2-ONO-1-ethoxyl.tpttm 2.769e+42 8.55 8.55 1.497e+36 6.11e-05 2-ONO2-2-ONO-1-ethoxyl.ppttt 1.947e+42 8.36 8.36 1.430e+36 5.84e-05 2-ONO2-2-ONO-1-ethoxyl.pmmpt 8.349e+41 7.99 7.99 1.145e+36 4.67e-05 2-ONO2-2-ONO-1-ethoxyl.pttpm 1.001e+42 8.39 8.39 7.048e+35 2.88e-05 2-ONO2-2-ONO-1-ethoxyl.pmtpt 9.919e+41 8.43 8.43 6.557e+35 2.68e-05 2-ONO2-2-ONO-1-ethoxyl.mpmpm 5.822e+41 8.20 8.20 5.607e+35 2.29e-05 2-ONO2-2-ONO-1-ethoxyl.pmtmt 1.250e+42 8.67 8.67 5.495e+35 2.24e-05 2-ONO2-2-ONO-1-ethoxyl.pmpmm 5.013e+41 8.16 8.16 5.198e+35 2.12e-05 2-ONO2-2-ONO-1-ethoxyl.ppppp 4.157e+41 8.30 8.30 3.394e+35 1.39e-05 2-ONO2-2-ONO-1-ethoxyl.ptttm 1.759e+42 9.25 9.25 2.897e+35 1.18e-05 2-ONO2-2-ONO-1-ethoxyl.tmptm 1.143e+42 9.28 9.28 1.791e+35 7.31e-06 2-ONO2-2-ONO-1-ethoxyl.mmmtp 1.529e+42 9.75 9.75 1.080e+35 4.41e-06 2-ONO2-2-ONO-1-ethoxyl.pmppt 1.911e+41 8.64 8.64 8.773e+34 3.58e-06 2-ONO2-2-ONO-1-ethoxyl.ptttp 9.027e+41 9.56 9.56 8.760e+34 3.58e-06 2-ONO2-2-ONO-1-ethoxyl.mmtpt 8.194e+41 9.66 9.66 6.735e+34 2.75e-06 2-ONO2-2-ONO-1-ethoxyl.mmtpm 4.493e+41 9.87 9.87 2.590e+34 1.06e-06 2-ONO2-2-ONO-1-ethoxyl.mmtpp 4.977e+41 11.56 11.56 1.647e+33 6.72e-08 2-ONO2-2-ONO-1-ethoxyl.ttmpp 1.365e+42 12.57 12.57 8.213e+32 3.35e-08 2-ONO2-2-ONO-1-ethoxyl.pmppp 3.037e+41 12.42 12.42 2.370e+32 9.68e-09 2-ONO2-2-ONO-1-ethoxyl.pmtpm 3.795e+41 12.57 12.57 2.284e+32 9.32e-09 2-ONO2-2-ONO-1-ethoxyl.tmppm 4.595e+41 16.63 16.63 2.934e+29 1.2e-11 Total 2.450e+42 100 2-ONO2-2-ONO-1-ethoxyl.mmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55610021 Electronic state : 2-A Cartesian coordinates (Angs): C -0.361105 1.835663 0.159964 C 0.451914 0.609064 -0.275894 O -1.468132 2.055219 -0.589395 H -0.687907 1.728412 1.203478 H 0.296363 2.715985 0.149455 O 1.289396 0.267185 0.790829 O -0.305088 -0.497082 -0.747636 H 1.036375 0.840113 -1.166448 N -1.304057 -0.999302 0.096000 O -1.421495 -0.503753 1.177542 O -1.905966 -1.889994 -0.401362 N 2.493391 -0.434481 0.466004 O 2.621907 -0.671123 -0.658095 Rotational constants (GHz): 1.8247700 1.1411200 0.8521900 Vibrational harmonic frequencies (cm-1): 29.5449 59.4814 72.7828 128.5566 179.1161 265.8219 276.6217 283.5437 382.7933 460.2230 563.8421 608.2915 643.9553 697.3038 812.2018 826.1720 863.7349 909.1171 970.5848 1084.4704 1103.6776 1148.9410 1208.0001 1341.8744 1374.8230 1390.7279 1393.7753 1442.3571 1784.3473 1831.4137 2998.5206 3026.5485 3118.6689 Zero-point correction (Hartree): 0.075822 2-ONO2-2-ONO-1-ethoxyl.mmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55022632 Electronic state : 2-A Cartesian coordinates (Angs): C -0.265265 1.861386 0.287646 C 0.462848 0.602292 -0.223283 O -1.216997 2.157072 -0.660912 H -0.695552 1.670524 1.269103 H 0.507766 2.635380 0.338833 O 1.276104 0.151376 0.815947 O -0.365490 -0.425512 -0.749790 H 1.049173 0.855280 -1.105838 N -1.371443 -0.945350 0.083160 O -1.440627 -0.526501 1.198235 O -2.023059 -1.767119 -0.466861 N 2.450040 -0.584757 0.435433 O 2.570436 -0.743379 -0.701424 Rotational constants (GHz): 1.7873300 1.1482900 0.8617900 Vibrational harmonic frequencies (cm-1): 48.7133 61.5670 67.8634 133.7383 182.5605 260.2707 272.3755 288.6703 379.8910 457.9391 536.4608 628.8036 677.7134 791.0502 812.7587 849.1858 901.6200 964.6996 1078.1574 1090.9132 1140.2055 1205.2220 1310.8980 1358.8239 1390.3682 1427.5066 1509.2253 1547.3102 1790.5423 1837.5155 3037.7326 3125.8823 3151.5833 Zero-point correction (Hartree): 0.078182 2-ONO2-2-ONO-1-ethoxyl.mmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55850636 Electronic state : 2-A Cartesian coordinates (Angs): C -0.426985 1.795816 0.247882 C 0.293701 0.635733 -0.451973 O -1.679400 2.031481 -0.212206 H -0.506765 1.596639 1.325737 H 0.193478 2.698925 0.164436 O 1.328273 0.201050 0.376894 O -0.542251 -0.434472 -0.873507 H 0.698257 0.957428 -1.412487 N -1.353192 -1.034816 0.096429 O -1.252926 -0.646295 1.222762 O -2.041418 -1.886792 -0.354952 N 2.448089 -0.226847 -0.413230 O 3.281528 -0.641303 0.261568 Rotational constants (GHz): 1.9324000 0.9961200 0.7594800 Vibrational harmonic frequencies (cm-1): 33.7934 53.1498 78.9792 122.2627 159.8202 217.4446 273.7739 295.0659 382.4806 436.8005 517.8871 604.4798 654.7889 713.9353 803.7476 815.2600 828.5081 919.5978 943.4472 1101.4149 1140.6091 1150.7845 1221.8909 1339.6240 1373.9464 1389.3779 1392.8932 1443.3549 1785.4032 1879.6439 2994.4761 3022.5368 3109.1493 Zero-point correction (Hartree): 0.075636 2-ONO2-2-ONO-1-ethoxyl.mmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55552747 Electronic state : 2-A Cartesian coordinates (Angs): C -0.175509 1.668242 -0.467264 C -0.137243 0.721297 0.738493 O 0.806458 2.606147 -0.387484 H -0.061018 1.143243 -1.423513 H -1.157321 2.158443 -0.522696 O -1.232337 -0.128808 0.892869 O 1.095305 -0.001675 0.858311 H -0.081580 1.328725 1.640995 N 1.382885 -0.938417 -0.126761 O 0.599017 -1.059460 -1.028115 O 2.399773 -1.513564 0.067016 N -1.949552 -0.358524 -0.335349 O -2.775329 -1.138773 -0.163521 Rotational constants (GHz): 1.6519100 1.2111200 0.8387400 Vibrational harmonic frequencies (cm-1): 57.5115 89.4029 91.9120 151.9539 196.1978 222.4616 246.8468 305.1302 396.8057 449.1754 495.6610 595.0497 661.1636 686.4456 794.1854 822.4822 871.9697 910.6806 960.4503 1100.9686 1107.7774 1171.5697 1207.5476 1327.6862 1375.2126 1385.6785 1410.2850 1436.0235 1773.7946 1882.0854 3007.9935 3042.6530 3128.2331 Zero-point correction (Hartree): 0.076006 2-ONO2-2-ONO-1-ethoxyl.mmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54778179 Electronic state : 2-A Cartesian coordinates (Angs): C -0.874118 1.340192 -0.454898 C -0.388151 0.547526 0.769628 O -0.426811 2.625728 -0.377622 H -0.550186 0.915651 -1.410665 H -1.971179 1.352192 -0.495347 O -0.997464 -0.670910 1.137659 O 1.035400 0.408238 0.803737 H -0.532232 1.196792 1.632219 N 1.609320 -0.414148 -0.159745 O 2.788168 -0.481236 -0.066236 O 0.872765 -0.947131 -0.942097 N -1.696237 -1.518282 0.235999 O -1.867604 -1.092681 -0.823987 Rotational constants (GHz): 1.7123900 1.2809800 0.9333800 Vibrational harmonic frequencies (cm-1): 66.8032 100.6625 119.9231 147.0946 217.5437 235.3704 256.6744 279.3177 384.1757 453.9968 506.6621 605.6122 653.5339 679.5875 797.9259 819.7932 893.3179 928.0563 955.8470 1037.9316 1094.7417 1154.7675 1197.1183 1329.5129 1375.5468 1382.1580 1409.9772 1430.9321 1777.6565 1834.4586 3017.8235 3057.0507 3127.4377 Zero-point correction (Hartree): 0.075929 2-ONO2-2-ONO-1-ethoxyl.mmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54562883 Electronic state : 2-A Cartesian coordinates (Angs): C -1.192885 1.219742 -0.379185 C -0.825728 0.254443 0.754702 O -0.698019 2.471930 -0.176284 H -0.951081 0.852243 -1.377323 H -2.290473 1.313454 -0.344222 O -1.533135 -0.981604 0.649062 O 0.535218 0.029523 1.075202 H -1.211542 0.669239 1.683296 N 1.527641 0.055586 0.067156 O 2.427778 -0.671501 0.315181 O 1.378513 0.814082 -0.838049 N -1.210622 -1.867904 -0.365956 O -0.317150 -1.536658 -1.040518 Rotational constants (GHz): 1.6329800 1.5112000 1.0079300 Vibrational harmonic frequencies (cm-1): 54.9887 105.3739 115.9848 133.7717 191.1128 220.5653 272.1294 297.5295 444.9484 478.2927 494.9721 599.4531 710.5653 734.7200 781.9655 860.5255 880.2778 960.3785 976.6288 1006.7739 1100.8635 1162.1718 1215.8241 1330.1935 1386.9490 1394.3824 1422.2341 1436.2920 1780.5494 1798.0453 2981.0659 3096.5388 3141.7620 Zero-point correction (Hartree): 0.076473 2-ONO2-2-ONO-1-ethoxyl.mmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55027364 Electronic state : 2-A Cartesian coordinates (Angs): C -0.200343 1.655365 -0.531144 C -0.134992 0.745684 0.717456 O 0.857803 2.521856 -0.392501 H -0.137730 1.070401 -1.446882 H -1.161341 2.178123 -0.465083 O -1.229696 -0.093269 0.888971 O 1.095511 0.029084 0.843673 H -0.076632 1.382402 1.598564 N 1.383858 -0.939340 -0.116736 O 2.425568 -1.469742 0.070272 O 0.574515 -1.126529 -0.980715 N -1.970480 -0.340364 -0.332412 O -2.786942 -1.121311 -0.137255 Rotational constants (GHz): 1.7045700 1.2017100 0.8421200 Vibrational harmonic frequencies (cm-1): 54.4434 82.4923 89.5050 157.3622 208.4571 222.4454 254.8749 302.7014 391.0055 433.0726 513.9693 608.9386 637.7511 762.7454 818.0690 854.2504 882.5791 945.0780 1042.5653 1126.4126 1166.1708 1202.0840 1304.4996 1367.3414 1389.5687 1424.6885 1495.7478 1540.3614 1780.2310 1892.0638 3033.8132 3132.9855 3157.6458 Zero-point correction (Hartree): 0.078086 2-ONO2-2-ONO-1-ethoxyl.mmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55282215 Electronic state : 2-A Cartesian coordinates (Angs): C -0.365161 1.805003 0.392119 C 0.290393 0.648345 -0.389112 O -1.510678 2.130913 -0.294644 H -0.562615 1.491199 1.415989 H 0.367681 2.618535 0.364217 O 1.308614 0.118163 0.394033 O -0.602228 -0.354203 -0.861447 H 0.687468 1.020032 -1.333821 N -1.395203 -1.019285 0.087483 O -2.119264 -1.812078 -0.412649 O -1.244902 -0.730342 1.235740 N 2.431683 -0.241141 -0.440467 O 3.256048 -0.730812 0.189775 Rotational constants (GHz): 1.8866100 1.0039700 0.7616800 Vibrational harmonic frequencies (cm-1): 43.8289 63.0538 74.5096 125.3872 161.2701 222.9304 272.2568 305.0455 366.0166 429.2263 526.4566 628.0824 676.9203 791.4303 799.4755 814.1590 911.1407 937.1247 1076.7969 1138.8427 1158.4807 1210.3505 1309.3805 1358.5497 1388.7968 1431.1727 1521.2584 1589.6376 1790.2561 1889.2034 3036.0209 3119.1861 3146.0231 Zero-point correction (Hartree): 0.078169 2-ONO2-2-ONO-1-ethoxyl.mpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55092906 Electronic state : 2-A Cartesian coordinates (Angs): C -0.573024 1.351130 -0.499429 C -0.368153 0.264709 0.572359 O -0.035886 2.550334 -0.139393 H -0.203800 1.021541 -1.477479 H -1.647608 1.548987 -0.635061 O -1.536957 -0.353057 1.054292 O 0.455427 -0.826252 0.121257 H 0.084650 0.725942 1.446753 N 1.797789 -0.502394 -0.009791 O 2.104784 0.636592 0.207443 O 2.470897 -1.423191 -0.333762 N -2.383402 -0.978563 0.121955 O -2.019125 -0.912525 -0.979454 Rotational constants (GHz): 1.9384800 1.1083100 0.8141200 Vibrational harmonic frequencies (cm-1): 77.9443 81.0343 97.4966 138.9327 183.0090 240.8489 258.6257 366.3986 393.8322 447.0707 491.8726 630.3822 715.9503 757.5282 775.3705 816.3430 929.6337 983.4259 1015.6789 1048.6852 1105.1115 1148.4854 1196.4562 1320.4616 1360.9163 1372.3160 1401.6749 1422.8540 1770.8686 1804.8094 2989.1429 3048.2503 3152.4438 Zero-point correction (Hartree): 0.076419 2-ONO2-2-ONO-1-ethoxyl.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55880135 Electronic state : 2-A Cartesian coordinates (Angs): C -1.757499 1.247542 -0.093525 C -0.789209 0.086967 0.087967 O -1.245363 2.427335 0.348901 H -1.991125 1.366890 -1.163180 H -2.714499 1.032791 0.399284 O -1.436784 -1.054270 -0.414703 O 0.357899 0.341659 -0.708533 H -0.491261 -0.039528 1.125598 N 1.595884 0.403183 -0.037178 O 1.587079 0.408415 1.154356 O 2.504023 0.463045 -0.795692 N -0.847575 -2.300346 -0.106957 O 0.138017 -2.222066 0.500745 Rotational constants (GHz): 1.4651500 1.4144100 0.8429400 Vibrational harmonic frequencies (cm-1): 39.5558 64.4565 83.8386 140.8041 162.0310 228.9977 264.8454 302.5756 401.6092 451.9035 535.5146 605.0755 671.8601 710.7720 779.4177 805.0480 890.8483 942.6949 992.8019 1095.1742 1109.3053 1131.2679 1219.6079 1321.2215 1361.7595 1373.8801 1407.5621 1430.1737 1792.9890 1809.2656 2984.1362 3034.0050 3157.5150 Zero-point correction (Hartree): 0.075869 2-ONO2-2-ONO-1-ethoxyl.mpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.56000850 Electronic state : 2-A Cartesian coordinates (Angs): C 0.092075 1.774459 0.427097 C 0.256497 0.340224 -0.051163 O 0.956497 2.631885 -0.180459 H -0.930404 2.124790 0.222523 H 0.219957 1.822638 1.518058 O 1.468296 -0.140513 0.413327 O -0.739060 -0.512051 0.565335 H 0.184363 0.255987 -1.134077 N -1.971642 -0.523199 -0.066496 O -2.124759 0.228002 -0.991258 O -2.735655 -1.293324 0.412842 N 1.986484 -1.135258 -0.493652 O 2.966025 -1.574287 -0.087421 Rotational constants (GHz): 1.7565200 0.9388800 0.6707200 Vibrational harmonic frequencies (cm-1): 52.6078 73.5728 83.5887 101.3887 171.1865 211.2856 242.4051 292.2513 392.5658 415.1614 480.9632 582.0626 670.6434 726.3094 784.4390 809.0639 820.1142 965.3235 1038.6596 1053.9135 1102.7492 1174.4206 1265.1224 1324.9208 1362.4114 1383.2696 1418.9956 1425.4574 1766.5976 1888.0786 2990.7168 3025.2005 3136.1255 Zero-point correction (Hartree): 0.075707 2-ONO2-2-ONO-1-ethoxyl.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.56281257 Electronic state : 2-A Cartesian coordinates (Angs): C 0.435653 2.130733 -0.208441 C 0.025298 0.700391 0.117663 O 1.523350 2.562543 0.484422 H 0.634085 2.229192 -1.286025 H -0.410620 2.802083 -0.004097 O -1.168865 0.400781 -0.541230 O 1.077706 -0.099308 -0.401922 H -0.081476 0.540507 1.190020 N 1.087030 -1.426691 0.037078 O 0.258694 -1.743066 0.840983 O 1.943449 -2.070858 -0.467769 N -2.127154 -0.180431 0.370379 O -3.087687 -0.463676 -0.190412 Rotational constants (GHz): 1.3927600 1.2434900 0.7168000 Vibrational harmonic frequencies (cm-1): 65.3910 80.4230 84.2977 113.7228 184.7566 219.5272 226.2078 306.1158 392.6063 427.5705 480.9688 559.5259 646.9189 735.5990 755.2329 794.9130 822.1621 939.4675 1004.1857 1102.6503 1117.6421 1167.5898 1226.5707 1323.8980 1371.5208 1373.7279 1419.3442 1435.4653 1783.4470 1885.9006 2991.4619 3023.8873 3129.5860 Zero-point correction (Hartree): 0.075618 2-ONO2-2-ONO-1-ethoxyl.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55393253 Electronic state : 2-A Cartesian coordinates (Angs): C -1.559353 -1.485503 0.252715 C -0.576369 -0.326659 0.026205 O -1.315656 -2.417083 -0.724510 H -1.380886 -1.882044 1.256949 H -2.560494 -1.050433 0.173070 O -0.869437 0.687285 0.937914 O 0.705349 -0.858294 0.321884 H -0.614563 0.033290 -0.999382 N 1.771833 -0.037623 -0.060673 O 1.500966 0.977220 -0.635460 O 2.825028 -0.479956 0.249493 N -1.132507 2.017327 0.418096 O -1.234376 2.080105 -0.725086 Rotational constants (GHz): 1.5056100 1.3090000 0.8021400 Vibrational harmonic frequencies (cm-1): 75.6793 78.0970 94.2401 110.5866 180.8267 213.2567 256.2562 301.7705 407.7501 421.7751 504.2998 603.0452 721.4641 752.4674 818.9214 854.3457 924.1048 997.6427 1038.9673 1086.3046 1137.0358 1228.7296 1311.1561 1350.7997 1391.8604 1432.6951 1520.8027 1740.8596 1788.8646 1858.0540 3029.2253 3109.6603 3152.1013 Zero-point correction (Hartree): 0.078582 2-ONO2-2-ONO-1-ethoxyl.mttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55574987 Electronic state : 2-A Cartesian coordinates (Angs): C -1.572261 1.129634 -0.172277 C -0.411947 0.342892 0.446619 O -1.375907 2.473335 -0.077456 H -1.690185 0.899832 -1.239668 H -2.520418 0.847739 0.305803 O -0.743020 -0.916506 1.010895 O 0.572095 0.208450 -0.557041 H -0.016775 0.902187 1.289816 N 1.890468 0.027942 -0.079847 O 2.660731 -0.153469 -0.960680 O 2.060411 0.082401 1.098692 N -1.375737 -1.869757 0.208147 O -1.608120 -1.518239 -0.876923 Rotational constants (GHz): 1.7320200 1.1013200 0.8400500 Vibrational harmonic frequencies (cm-1): 60.4553 66.0772 92.2863 130.9143 189.7551 232.8592 244.6863 283.0899 441.2716 474.6046 501.3930 618.2298 688.1365 743.5315 776.4185 815.0838 902.4131 972.1253 1010.0573 1036.6628 1101.4139 1139.7012 1211.1440 1330.2067 1374.9254 1377.8131 1403.7463 1434.1261 1790.2741 1803.9897 3002.6344 3037.5686 3162.6999 Zero-point correction (Hartree): 0.076205 2-ONO2-2-ONO-1-ethoxyl.mttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55462175 Electronic state : 2-A Cartesian coordinates (Angs): C -1.069392 1.695930 -0.180284 C -0.263271 0.525710 0.416047 O -0.277799 2.808970 -0.031735 H -1.296012 1.482373 -1.226897 H -1.983426 1.770606 0.418577 O -1.040330 -0.604850 0.689095 O 0.735132 0.232218 -0.544199 H 0.186466 0.811635 1.361919 N 1.842273 -0.484865 -0.041751 O 2.593877 -0.804792 -0.898623 O 1.887659 -0.667418 1.136161 N -1.889155 -0.930841 -0.416043 O -2.471399 -1.899691 -0.196152 Rotational constants (GHz): 1.5689600 1.0929800 0.7492700 Vibrational harmonic frequencies (cm-1): 54.0343 66.4193 82.2500 138.4661 148.2707 190.8381 239.2290 270.5327 409.2642 465.9440 515.2370 621.9496 660.5441 742.8613 813.4666 871.2253 911.6051 984.1375 1019.7047 1116.7358 1156.2294 1216.9904 1309.4361 1352.4734 1390.8612 1427.8359 1495.7619 1533.1790 1796.1208 1872.6158 3033.2666 3117.3524 3171.0124 Zero-point correction (Hartree): 0.077904 2-ONO2-2-ONO-1-ethoxyl.mtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55296707 Electronic state : 2-A Cartesian coordinates (Angs): C 0.448538 -2.076318 -0.180164 C 0.545150 -0.563697 0.044021 O -0.730890 -2.476258 0.401569 H 0.483923 -2.270481 -1.255597 H 1.308015 -2.522709 0.330845 O 1.796661 -0.171610 -0.440464 O -0.437039 0.094815 -0.748283 H 0.407238 -0.303951 1.090022 N -1.492806 0.707686 -0.048274 O -2.201314 1.325059 -0.768667 O -1.555823 0.530914 1.129842 N 2.228125 1.128413 -0.053440 O 1.464838 1.707647 0.596452 Rotational constants (GHz): 1.5644600 1.3421800 0.8530500 Vibrational harmonic frequencies (cm-1): 36.0619 62.7036 87.6822 143.1254 165.7827 225.9558 286.0544 306.0422 392.0258 455.7812 515.7927 605.7473 694.0141 757.4473 805.3865 885.4525 932.6893 970.0711 1058.7096 1119.5411 1139.7210 1189.0116 1305.6694 1357.4669 1371.1459 1421.9534 1475.9729 1552.5508 1792.1783 1820.6913 3031.1216 3102.3687 3159.8450 Zero-point correction (Hartree): 0.077972 2-ONO2-2-ONO-1-ethoxyl.mtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55728969 Electronic state : 2-A Cartesian coordinates (Angs): C 0.231786 2.181785 -0.236247 C -0.030783 0.707574 0.107276 O 1.306742 2.587178 0.514105 H 0.431264 2.241408 -1.310875 H -0.684540 2.719583 0.024952 O -1.182651 0.294330 -0.554091 O 1.095321 0.007546 -0.399402 H -0.128907 0.552359 1.180798 N 1.201781 -1.318388 0.036107 O 2.104779 -1.894493 -0.467868 O 0.397915 -1.696846 0.838493 N -2.108025 -0.330381 0.376862 O -3.032122 -0.711230 -0.182717 Rotational constants (GHz): 1.4255000 1.2447000 0.7274300 Vibrational harmonic frequencies (cm-1): 65.8450 81.5970 93.8070 111.9181 192.2814 220.5039 229.0378 304.8541 371.8386 423.1925 498.1807 630.8740 714.6236 748.0107 785.0079 820.6645 934.9359 991.4301 1044.5125 1132.2518 1166.6920 1228.9447 1311.4337 1345.5569 1377.9353 1428.0099 1522.8618 1784.9039 1894.9993 2256.4570 3030.9890 3133.0520 3155.1277 Zero-point correction (Hartree): 0.079810 2-ONO2-2-ONO-1-ethoxyl.pmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55123435 Electronic state : 2-A Cartesian coordinates (Angs): C -0.257335 1.809034 -0.207457 C -0.204033 0.782135 0.933926 O 0.233192 1.370815 -1.399752 H -1.262282 2.237822 -0.281563 H 0.431373 2.621003 0.078567 O -1.255126 -0.128462 0.967779 O 1.086711 0.177581 1.018417 H -0.244413 1.311713 1.885084 N 1.490238 -0.680193 -0.022657 O 0.641719 -1.263738 -0.622966 O 2.669805 -0.744931 -0.115817 N -1.828694 -0.364773 -0.342110 O -2.599711 -1.211615 -0.283602 Rotational constants (GHz): 2.0711300 1.1444900 0.9872200 Vibrational harmonic frequencies (cm-1): 40.2773 80.0549 99.8377 156.9254 194.6889 252.1699 273.6370 290.8643 376.9597 419.8515 576.1218 596.6736 676.6683 754.1835 795.4331 851.3192 895.2687 918.0775 973.4223 1071.4086 1091.0758 1169.6129 1234.3089 1305.0818 1369.7475 1396.2162 1404.3506 1437.1638 1785.5591 1891.0303 2972.6734 3058.9577 3122.0211 Zero-point correction (Hartree): 0.076391 2-ONO2-2-ONO-1-ethoxyl.pmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55148486 Electronic state : 2-A Cartesian coordinates (Angs): C -0.566065 1.236186 0.760658 C -0.319794 -0.285953 0.660637 O -0.922219 1.844558 -0.398785 H -1.426750 1.398175 1.428557 H 0.293192 1.718845 1.241347 O -0.780892 -0.842351 -0.558978 O 1.026210 -0.681043 0.799946 H -0.793399 -0.797456 1.498728 N 1.932221 -0.125653 -0.130388 O 1.504735 0.685955 -0.891896 O 3.024847 -0.562843 -0.001865 N -2.145720 -0.933617 -0.708144 O -2.760606 -0.520035 0.198242 Rotational constants (GHz): 2.7508900 0.9618100 0.8468300 Vibrational harmonic frequencies (cm-1): 66.7568 79.4812 111.6803 123.1548 218.7630 242.8250 270.0789 354.7925 381.7593 414.2594 613.4601 663.0008 745.3584 797.9781 808.8140 829.5428 902.9977 940.7078 991.5575 1083.9173 1107.4206 1155.1037 1228.2496 1347.9280 1365.4167 1385.2538 1397.7896 1429.7411 1759.9423 1797.2559 2983.7081 3044.3457 3114.2998 Zero-point correction (Hartree): 0.076905 2-ONO2-2-ONO-1-ethoxyl.pmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54439783 Electronic state : 2-A Cartesian coordinates (Angs): C -1.144002 1.446827 0.259097 C -0.665425 0.219218 1.042678 O -1.344188 1.269921 -1.075535 H -2.155134 1.655192 0.646928 H -0.524570 2.318001 0.490791 O -1.428324 -0.932637 0.728959 O 0.726209 -0.059911 1.122277 H -0.904028 0.387416 2.092127 N 1.573459 0.184183 0.016729 O 1.264632 1.047159 -0.743008 O 2.536055 -0.503299 0.042628 N -1.198345 -1.661452 -0.454857 O -0.277572 -1.323232 -1.072020 Rotational constants (GHz): 1.9569500 1.3392300 1.1388600 Vibrational harmonic frequencies (cm-1): 67.3935 115.5825 123.6702 162.5588 189.2931 226.4785 280.1911 298.0155 357.8909 442.4585 568.2046 640.6775 697.6493 767.9295 817.0550 823.7838 886.1193 947.2036 984.9462 1022.9209 1084.8125 1149.5241 1239.3028 1339.2864 1379.2529 1394.0762 1401.1632 1431.3333 1799.6778 1817.6074 2975.3359 3073.3651 3120.9157 Zero-point correction (Hartree): 0.076605 2-ONO2-2-ONO-1-ethoxyl.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55401682 Electronic state : 2-A Cartesian coordinates (Angs): C 0.677371 1.310482 0.806054 C 0.020770 1.059972 -0.561719 O 1.482313 0.180629 1.037932 H 1.284602 2.214833 0.762334 H -0.051309 1.375554 1.608006 O 0.754482 0.039056 -1.142256 O -1.371864 0.759518 -0.583063 H 0.030293 1.953357 -1.184032 N -1.804311 -0.366719 0.135346 O -1.020766 -0.879458 0.874752 O -2.932820 -0.642327 -0.097783 N 1.880240 -0.273021 -0.242635 O 2.340664 -1.368455 -0.327245 Rotational constants (GHz): 2.7908300 1.0244200 0.9630200 Vibrational harmonic frequencies (cm-1): 54.3183 60.8264 142.5216 214.7686 230.2583 363.5328 370.7894 508.7772 608.9821 629.8649 652.8937 696.5972 752.6736 783.4481 821.1860 877.6278 908.7835 946.4331 1058.5228 1113.8505 1131.3788 1159.1586 1262.5250 1341.7491 1385.0914 1394.6671 1445.4567 1505.0013 1593.7286 1792.0583 3091.1901 3129.3314 3178.5083 Zero-point correction (Hartree): 0.080206 2-ONO2-2-ONO-1-ethoxyl.pmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55020709 Electronic state : 2-A Cartesian coordinates (Angs): C -0.332769 1.541043 0.599572 C -0.184086 0.039720 0.932131 O -0.762503 1.828945 -0.656126 H -1.126674 1.946109 1.248060 H 0.588903 2.070256 0.869151 O -0.915341 -0.796816 0.066980 O 1.143318 -0.442575 0.949062 H -0.480322 -0.135023 1.967467 N 1.877932 -0.293839 -0.245209 O 2.929040 -0.836501 -0.191764 O 1.378560 0.343210 -1.120798 N -2.287281 -0.455019 0.124269 O -2.899989 -1.111753 -0.600894 Rotational constants (GHz): 2.4059700 0.9333000 0.8250600 Vibrational harmonic frequencies (cm-1): 54.1594 63.0248 105.1481 116.4994 173.5366 209.9191 252.6717 316.2732 364.2128 397.2098 620.6664 635.3813 688.7954 777.3578 807.5982 842.4306 874.9850 917.8418 971.4745 1091.6925 1129.5468 1194.9821 1230.6336 1341.6141 1375.9389 1392.5739 1394.7224 1435.3277 1794.4430 1857.8879 2977.0419 3046.7186 3099.5605 Zero-point correction (Hartree): 0.076437 2-ONO2-2-ONO-1-ethoxyl.pmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54408452 Electronic state : 2-A Cartesian coordinates (Angs): C -0.726363 1.611385 0.021371 C -0.364909 0.516700 1.039176 O -0.159488 1.488729 -1.210782 H -1.809546 1.767505 -0.008623 H -0.276758 2.538370 0.414639 O -1.155627 -0.643324 1.112501 O 1.031088 0.242440 1.018642 H -0.470598 0.948528 2.034073 N 1.557930 -0.427552 -0.101230 O 2.726760 -0.264772 -0.209067 O 0.811703 -1.094719 -0.746269 N -1.889236 -1.178447 0.001761 O -1.826477 -0.575969 -0.978411 Rotational constants (GHz): 2.1287700 1.2060100 1.1164200 Vibrational harmonic frequencies (cm-1): 48.1104 116.1976 136.7124 168.6187 198.4011 226.5290 271.1177 289.3387 361.6452 434.2999 556.4009 623.5098 696.3351 775.8417 796.3938 862.4892 891.4760 935.4710 960.1965 1040.1094 1091.7861 1151.0419 1242.1011 1327.8930 1373.4884 1393.0419 1407.4655 1434.9112 1792.2637 1845.6517 2970.7781 3062.6305 3113.8076 Zero-point correction (Hartree): 0.076537 2-ONO2-2-ONO-1-ethoxyl.pmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55057303 Electronic state : 2-A Cartesian coordinates (Angs): C -0.503324 1.814065 0.154671 C -0.307003 0.585164 1.055644 O -0.967434 1.552770 -1.097857 H -1.313495 2.400042 0.618555 H 0.389410 2.447203 0.155772 O -1.330011 -0.350955 0.892245 O 0.980438 -0.031281 1.053801 H -0.375052 0.901724 2.095333 N 1.637051 -0.275209 -0.167864 O 2.504621 -1.073177 -0.049378 O 1.291315 0.344817 -1.125705 N -1.180025 -1.101059 -0.330630 O -2.108688 -1.755983 -0.503367 Rotational constants (GHz): 1.8132200 1.2196200 1.0018600 Vibrational harmonic frequencies (cm-1): 34.7475 90.7856 108.3215 153.9741 169.5638 222.0967 258.0529 308.8404 346.9782 473.6760 547.7068 615.4154 673.5687 735.5172 806.9617 823.5980 904.6970 930.9969 972.4446 1057.3637 1121.2972 1165.6618 1229.8238 1351.7290 1374.3926 1396.2278 1402.1331 1429.1644 1790.0046 1875.1438 2977.1111 3067.5961 3128.1660 Zero-point correction (Hartree): 0.076418 2-ONO2-2-ONO-1-ethoxyl.pmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55158388 Electronic state : 2-A Cartesian coordinates (Angs): C 0.191444 1.765631 0.722606 C -0.491653 0.396234 0.576854 O 0.555004 2.400907 -0.421606 H -0.542540 2.446820 1.182605 H 1.018471 1.676110 1.437765 O -1.156331 0.331867 -0.644048 O 0.357758 -0.738031 0.768908 H -1.184321 0.249583 1.406331 N 1.470037 -0.842973 -0.079268 O 2.037543 -1.876588 0.047742 O 1.709799 0.085236 -0.789888 N -2.271484 -0.560217 -0.716993 O -2.488802 -1.143563 0.257689 Rotational constants (GHz): 1.7107500 1.2572500 0.8538900 Vibrational harmonic frequencies (cm-1): 55.8023 69.7685 109.8795 124.5153 185.8549 209.3497 277.2281 280.6798 358.8622 492.7712 573.7828 628.0766 721.8792 786.8523 815.2409 819.3527 899.5610 915.8803 988.3085 1054.0562 1116.1252 1152.9103 1224.9961 1362.8579 1378.0841 1391.0502 1403.8921 1432.9923 1784.5406 1829.6505 2979.4215 3039.9950 3111.1089 Zero-point correction (Hartree): 0.076490 2-ONO2-2-ONO-1-ethoxyl.pmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55405745 Electronic state : 2-A Cartesian coordinates (Angs): C 0.267446 1.821735 0.577914 C -0.306177 0.407365 0.764139 O 0.294763 2.306117 -0.691136 H -0.401072 2.516328 1.112260 H 1.241899 1.887266 1.076844 O -1.202107 0.104951 -0.251232 O 0.673334 -0.626191 0.915781 H -0.800302 0.335658 1.734651 N 1.582870 -0.787072 -0.137695 O 2.267895 -1.745986 -0.002813 O 1.567467 0.031690 -1.006397 N -2.268610 -0.706305 0.269105 O -2.977348 -1.028107 -0.576194 Rotational constants (GHz): 1.7681800 1.0806800 0.8004100 Vibrational harmonic frequencies (cm-1): 47.6477 75.3775 104.5272 133.2532 161.7663 182.2362 237.2278 309.6037 357.0565 454.8564 590.9422 625.1590 690.1776 781.1615 805.0701 818.6492 890.8567 917.8205 972.2603 1055.4951 1133.9188 1198.6555 1226.6160 1363.7081 1379.5969 1390.8835 1401.9654 1436.2712 1782.9864 1883.2208 2975.9047 3043.4552 3103.2214 Zero-point correction (Hartree): 0.076390 2-ONO2-2-ONO-1-ethoxyl.ppmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55671735 Electronic state : 2-A Cartesian coordinates (Angs): C -0.386322 1.836350 0.523956 C -0.503482 0.332471 0.330770 O -0.416001 2.552266 -0.632467 H -1.167907 2.180957 1.214019 H 0.573136 2.059040 1.016373 O -1.728728 0.074797 -0.279146 O 0.481213 -0.156467 -0.599205 H -0.401467 -0.205416 1.272135 N 1.713088 -0.445323 -0.036954 O 1.875519 -0.151847 1.117491 O 2.468503 -0.948404 -0.798889 N -2.191356 -1.273166 -0.211395 O -1.470139 -1.997605 0.330661 Rotational constants (GHz): 1.6087100 1.2261500 0.8187800 Vibrational harmonic frequencies (cm-1): 51.0234 75.4950 89.7297 112.8642 198.7839 213.7643 281.1993 299.0858 359.0323 449.5604 564.6239 622.7215 671.9469 748.5124 802.3757 819.4204 873.9687 948.9068 975.8738 1019.5923 1106.1095 1157.4910 1217.5117 1362.4251 1368.7076 1381.2128 1392.0251 1432.8938 1768.3033 1824.6993 2987.2861 3030.7163 3132.6912 Zero-point correction (Hartree): 0.075955 2-ONO2-2-ONO-1-ethoxyl.ppmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55243511 Electronic state : 2-A Cartesian coordinates (Angs): C 0.045554 1.857596 0.468560 C -0.279152 0.364499 0.370664 O -0.063250 2.411674 -0.782563 H -0.698812 2.280743 1.152678 H 1.052718 1.948936 0.885250 O -1.548303 0.195199 -0.155604 O 0.600717 -0.305946 -0.552967 H -0.185436 -0.101266 1.350257 N 1.820126 -0.705481 -0.023132 O 2.049324 -0.416730 1.119589 O 2.490915 -1.295901 -0.801019 N -2.101397 -1.047099 0.327156 O -3.129152 -1.237410 -0.146399 Rotational constants (GHz): 1.8115900 0.9475700 0.7202100 Vibrational harmonic frequencies (cm-1): 52.8093 67.8710 84.7664 108.9392 166.3636 192.1870 266.8992 310.9961 343.4864 417.1053 548.7165 643.8043 695.0219 794.3085 800.7352 818.9003 931.4693 966.4086 1022.0971 1113.9232 1148.3191 1234.5750 1319.7323 1362.7440 1384.6585 1422.1270 1509.6131 1657.5955 1772.2518 1891.2707 3024.7661 3096.6921 3131.9854 Zero-point correction (Hartree): 0.078148 2-ONO2-2-ONO-1-ethoxyl.pppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55149719 Electronic state : 2-A Cartesian coordinates (Angs): C -0.522542 1.364032 0.587039 C -0.338760 -0.058046 0.071337 O -0.523662 2.310193 -0.390906 H -1.457451 1.429945 1.162072 H 0.276429 1.604893 1.303876 O -1.316943 -0.381744 -0.896109 O 0.855712 -0.185860 -0.698988 H -0.343445 -0.781564 0.884114 N 2.004492 -0.383199 0.058255 O 1.886639 -0.375285 1.253409 O 2.974413 -0.529223 -0.604684 N -2.510680 -0.913470 -0.420581 O -2.596711 -0.964645 0.741774 Rotational constants (GHz): 2.2502200 0.8790500 0.7739600 Vibrational harmonic frequencies (cm-1): 48.7979 64.4576 79.9574 125.8522 172.0056 219.8806 279.9015 305.4906 373.5914 397.6920 590.5173 658.0746 716.0028 747.3971 809.5739 825.0279 889.7291 930.3931 983.6999 1011.2416 1103.8863 1182.5212 1203.2450 1358.9856 1362.0568 1388.6736 1396.6617 1427.2277 1773.2059 1778.6621 2993.0482 3023.5793 3135.9654 Zero-point correction (Hartree): 0.075993 2-ONO2-2-ONO-1-ethoxyl.ppppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55113826 Electronic state : 2-A Cartesian coordinates (Angs): C 0.521253 1.480460 -0.285904 C 0.352905 0.052263 -0.861084 O 0.111566 1.634983 0.999647 H 1.549927 1.824884 -0.445902 H -0.128153 2.158504 -0.860447 O 1.552335 -0.655124 -1.023394 O -0.465344 -0.775821 -0.028159 H -0.070620 0.089162 -1.861740 N -1.789248 -0.377028 0.031678 O -2.119646 0.525236 -0.689664 O -2.436326 -1.011033 0.794240 N 2.405198 -0.805480 0.105705 O 1.993947 -0.342158 1.083373 Rotational constants (GHz): 2.3967100 1.0332800 0.9480600 Vibrational harmonic frequencies (cm-1): 71.1402 100.3897 115.4908 121.0174 207.1922 241.0880 263.0930 304.5040 414.9941 442.5723 579.6160 617.9341 743.8127 769.9562 793.0895 818.8068 906.1154 971.3123 998.4272 1062.7189 1101.4330 1152.3707 1227.1550 1341.4604 1363.4324 1382.5502 1393.6779 1427.2018 1773.3345 1823.3499 2987.2807 3044.0853 3143.6821 Zero-point correction (Hartree): 0.076784 2-ONO2-2-ONO-1-ethoxyl.ppppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55534803 Electronic state : 2-A Cartesian coordinates (Angs): C -0.327810 1.568594 0.242600 C -0.173557 0.124889 0.735076 O -0.510691 1.696808 -1.099566 H -1.106141 2.066675 0.833747 H 0.620269 2.088818 0.450989 O -1.368671 -0.580622 0.821583 O 0.641542 -0.654229 -0.160214 H 0.262876 0.108626 1.731092 N 1.999488 -0.416761 -0.071673 O 2.366032 0.399072 0.732815 O 2.641063 -1.073744 -0.820678 N -2.230078 -0.297874 -0.301434 O -3.163609 -0.965107 -0.257707 Rotational constants (GHz): 2.5328600 0.8506200 0.7575200 Vibrational harmonic frequencies (cm-1): 44.8305 70.5103 85.2039 112.7735 159.3802 216.2034 262.0791 285.8910 377.6375 418.9946 572.3657 610.8903 716.4745 765.3517 814.2720 828.0936 872.8423 971.5242 980.6141 1072.7668 1096.0651 1179.4099 1235.5377 1311.3924 1360.1473 1392.5019 1403.5984 1429.5629 1766.2837 1884.5394 2984.4893 3042.3861 3146.6730 Zero-point correction (Hartree): 0.076253 2-ONO2-2-ONO-1-ethoxyl.ppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55243526 Electronic state : 2-A Cartesian coordinates (Angs): C 0.045718 1.858633 0.468244 C -0.279110 0.365571 0.371140 O -0.061192 2.411239 -0.784135 H -0.699021 2.282997 1.151144 H 1.052716 1.950173 0.885272 O -1.548863 0.196416 -0.154050 O 0.599746 -0.306006 -0.552282 H -0.184960 -0.099471 1.351085 N 1.819210 -0.706428 -0.022956 O 2.488863 -1.298230 -0.800823 O 2.050060 -0.415971 1.118959 N -2.100307 -1.047720 0.326310 O -3.128702 -1.237435 -0.146078 Rotational constants (GHz): 1.8106100 0.9480700 0.7203100 Vibrational harmonic frequencies (cm-1): 53.1498 67.9448 85.0857 109.4760 166.4087 192.4062 266.9941 310.8572 343.3792 417.3071 548.6334 643.6534 695.2779 794.2175 800.6988 818.8765 931.3087 966.2024 1022.3010 1113.2974 1148.5381 1234.0847 1320.3031 1362.9840 1384.6680 1422.4348 1508.7689 1670.9220 1772.2300 1891.4039 3025.1531 3097.2390 3131.4153 Zero-point correction (Hartree): 0.078181 2-ONO2-2-ONO-1-ethoxyl.ptmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55687645 Electronic state : 2-A Cartesian coordinates (Angs): C -1.119795 1.599722 0.535828 C -0.153500 0.424127 0.690881 O -1.594655 1.803089 -0.726717 H -1.920663 1.502421 1.278236 H -0.560394 2.516205 0.778642 O -0.754394 -0.840414 0.614199 O 0.815109 0.575291 -0.331176 H 0.321909 0.455229 1.668201 N 2.001579 -0.151166 -0.121469 O 2.140209 -0.685817 0.937190 O 2.724414 -0.112654 -1.059136 N -1.843194 -0.860025 -0.316643 O -2.244405 -1.931821 -0.436678 Rotational constants (GHz): 1.9799900 0.9663300 0.7840600 Vibrational harmonic frequencies (cm-1): 49.9421 72.3819 98.4643 128.5581 151.9359 164.2238 248.1333 292.5876 371.1605 463.3199 599.2537 610.9484 675.9487 754.6440 814.8713 838.8793 915.2306 925.3660 976.4207 1076.7460 1097.2116 1164.1769 1230.5358 1335.8465 1370.5549 1397.7912 1403.2371 1437.1180 1790.1758 1874.5602 2990.6483 3050.9906 3151.0697 Zero-point correction (Hartree): 0.076371 2-ONO2-2-ONO-1-ethoxyl.ptmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55515795 Electronic state : 2-A Cartesian coordinates (Angs): C -1.111341 1.847375 0.593776 C -0.385429 0.503110 0.462274 O -1.242211 2.398991 -0.655009 H -2.082197 1.623254 1.048825 H -0.504586 2.477977 1.252216 O -1.072563 -0.356364 -0.389021 O 0.888888 0.811733 -0.086006 H -0.278073 0.045711 1.446198 N 1.822843 -0.226462 0.004706 O 1.495429 -1.205920 0.610905 O 2.841371 0.024463 -0.543702 N -1.335276 -1.615621 0.275056 O -1.856851 -2.342313 -0.442401 Rotational constants (GHz): 1.4817800 1.2492100 0.7495000 Vibrational harmonic frequencies (cm-1): 66.1431 83.3506 102.3399 114.4135 160.6173 213.0609 276.7197 316.0245 321.6540 420.3852 569.1235 630.2766 714.0972 764.2469 790.8869 821.9773 942.7306 981.2521 1008.4945 1114.7128 1153.2407 1221.7244 1316.1388 1355.1887 1387.9732 1421.9015 1516.0510 1562.7126 1785.1958 1892.4446 3022.0779 3084.8146 3115.1143 Zero-point correction (Hartree): 0.078021 2-ONO2-2-ONO-1-ethoxyl.ptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55661586 Electronic state : 2-A Cartesian coordinates (Angs): C 1.208236 -1.711315 0.283291 C 0.210730 -0.608221 0.637819 O 2.064278 -1.404241 -0.727330 H 1.851587 -1.868256 1.165270 H 0.685565 -2.658564 0.104046 O 0.814068 0.635294 0.818599 O -0.738537 -0.597158 -0.419491 H -0.287705 -0.835195 1.578500 N -1.954419 0.039259 -0.109956 O -2.121024 0.385418 1.020308 O -2.667491 0.131694 -1.051974 N 1.277545 1.218262 -0.435494 O 1.895566 2.158566 -0.209653 Rotational constants (GHz): 1.9299400 1.0135100 0.8129600 Vibrational harmonic frequencies (cm-1): 58.1564 65.1510 77.5850 111.8708 172.9297 217.8754 248.8882 300.7546 325.1668 473.1345 530.5621 612.5327 659.0907 757.6478 797.2223 815.5056 895.9717 921.3912 955.5513 1064.6893 1099.1584 1160.8057 1214.0721 1348.1348 1358.7939 1376.1687 1399.1646 1431.1657 1788.3840 1878.6179 2970.3920 3042.3970 3133.9148 Zero-point correction (Hartree): 0.075778 2-ONO2-2-ONO-1-ethoxyl.pttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55072775 Electronic state : 2-A Cartesian coordinates (Angs): C 1.444580 -1.189894 0.689534 C 0.259652 -0.208185 0.753603 O 1.820128 -1.632440 -0.539942 H 2.278607 -0.766922 1.263361 H 1.136547 -2.106975 1.217152 O 0.604019 1.165360 0.789417 O -0.594990 -0.497680 -0.326906 H -0.264441 -0.337816 1.696744 N -1.935263 -0.091162 -0.140899 O -2.581493 -0.229295 -1.122873 O -2.246675 0.312746 0.937912 N 1.431963 1.694876 -0.221454 O 1.767384 0.928083 -1.025061 Rotational constants (GHz): 2.1587300 1.0070200 0.8974700 Vibrational harmonic frequencies (cm-1): 60.7929 67.7602 106.7784 119.2038 176.9901 213.3047 229.2473 297.1752 373.7402 489.2623 594.3628 608.2063 716.6966 781.3477 808.9296 817.0573 903.0797 958.3785 992.1402 1044.8112 1111.8277 1146.2029 1233.0907 1348.7154 1374.7135 1394.5756 1399.7333 1440.3586 1792.1983 1811.8420 2979.9502 3039.4243 3153.4606 Zero-point correction (Hartree): 0.076513 2-ONO2-2-ONO-1-ethoxyl.ptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55109962 Electronic state : 2-A Cartesian coordinates (Angs): C 0.815737 -1.749398 0.582805 C 0.563895 -0.264233 0.322055 O 1.106954 -2.366138 -0.608292 H 1.666165 -1.799512 1.272061 H -0.089869 -2.147176 1.052737 O 1.691116 0.289566 -0.279191 O -0.506857 -0.073618 -0.611966 H 0.316708 0.233527 1.257070 N -1.766460 0.099587 -0.041810 O -2.597099 0.371975 -0.840549 O -1.863435 -0.055075 1.143236 N 1.783086 1.710121 -0.218608 O 0.883424 2.224165 0.298251 Rotational constants (GHz): 1.6000900 1.2469000 0.8322200 Vibrational harmonic frequencies (cm-1): 33.6341 66.0916 96.2170 119.5057 187.6093 219.5165 279.0261 301.2732 367.5805 458.0244 552.3041 638.6579 725.3319 775.8949 812.1604 873.7849 940.8454 967.5204 1007.4292 1118.0302 1140.1489 1194.7249 1317.4523 1363.1929 1381.5536 1422.0197 1505.9305 1632.4099 1778.5485 1821.7001 3021.2886 3086.4479 3144.7041 Zero-point correction (Hartree): 0.078256 2-ONO2-2-ONO-1-ethoxyl.ptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55174834 Electronic state : 2-A Cartesian coordinates (Angs): C 1.619430 -1.291804 0.647103 C 0.541606 -0.248418 0.335850 O 1.803259 -2.081311 -0.460021 H 2.521978 -0.725663 0.902922 H 1.266291 -1.874829 1.504142 O 0.886255 0.510508 -0.784667 O -0.641287 -0.978406 0.048400 H 0.395232 0.387719 1.206831 N -1.801560 -0.196379 0.033770 O -2.765158 -0.811144 -0.273751 O -1.685518 0.958487 0.328905 N 1.002182 1.937326 -0.622525 O 0.958191 2.310301 0.467343 Rotational constants (GHz): 1.6139300 1.2881900 0.7975400 Vibrational harmonic frequencies (cm-1): 67.5574 80.2208 106.3274 108.2277 161.1090 227.3012 275.5224 303.7936 348.0822 430.9432 576.0931 609.9413 735.5833 780.8755 821.0283 844.8561 937.8825 963.8774 1002.7355 1101.3496 1139.0082 1206.6891 1316.0359 1356.6715 1395.8564 1424.5327 1515.4942 1786.0758 1841.2976 2131.4098 3019.7393 3101.5546 3136.5423 Zero-point correction (Hartree): 0.079404 2-ONO2-2-ONO-1-ethoxyl.ptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.56007044 Electronic state : 2-A Cartesian coordinates (Angs): C 1.274738 -1.726565 0.560909 C 0.430278 -0.461405 0.480816 O 1.543963 -2.304923 -0.642112 H 2.233214 -1.478911 1.040228 H 0.789677 -2.464785 1.214423 O 1.029384 0.466237 -0.371309 O -0.811448 -0.889802 -0.065128 H 0.277533 -0.014953 1.464590 N -1.840085 0.053560 -0.000469 O -2.824210 -0.300578 -0.556652 O -1.616971 1.067133 0.596638 N 1.143795 1.749949 0.274346 O 1.597220 2.519673 -0.447279 Rotational constants (GHz): 1.4595800 1.2500200 0.7422800 Vibrational harmonic frequencies (cm-1): 66.7707 83.7254 94.2580 113.3481 159.8308 213.4274 275.5831 311.1374 330.8441 422.0294 553.8880 596.4514 642.5858 727.2695 777.5604 816.1427 829.7752 947.1578 985.3822 1023.8689 1113.4496 1173.5508 1224.7157 1360.4113 1367.4614 1388.8887 1409.2093 1432.3402 1781.9256 1883.8814 2993.4055 3029.8621 3109.5788 Zero-point correction (Hartree): 0.075726 2-ONO2-2-ONO-1-ethoxyl.tmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55241848 Electronic state : 2-A Cartesian coordinates (Angs): C 0.638795 1.319675 0.351935 C 0.308542 0.069591 -0.485245 O 1.662167 2.047829 -0.173443 H -0.228261 1.997375 0.376530 H 0.832214 1.055530 1.397998 O 0.591299 -1.151695 0.187560 O -1.022489 -0.040978 -0.942343 H 0.880255 0.127788 -1.411563 N -2.004219 -0.088219 0.063377 O -1.644747 0.104514 1.187000 O -3.083775 -0.306529 -0.368863 N 1.929351 -1.498626 0.290078 O 2.667026 -0.704188 -0.144571 Rotational constants (GHz): 2.4593100 0.9332800 0.7809200 Vibrational harmonic frequencies (cm-1): 59.4678 69.8525 97.0163 142.4572 181.0051 236.6819 274.6127 365.3384 377.3158 442.4504 499.3445 647.8019 700.9811 749.0722 809.3383 839.5764 906.9086 933.2692 1029.8900 1045.6581 1100.5945 1149.4860 1200.5623 1314.2424 1363.9832 1371.8525 1400.2660 1426.6302 1770.6253 1793.8405 2992.1760 3047.3180 3124.2160 Zero-point correction (Hartree): 0.076236 2-ONO2-2-ONO-1-ethoxyl.tmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54105925 Electronic state : 2-A Cartesian coordinates (Angs): C 0.943073 -1.241675 -0.661878 C 0.303048 -0.743819 0.665181 O 2.293243 -1.260589 -0.429325 H 0.537659 -2.250411 -0.792211 H 0.673102 -0.595694 -1.495032 O 0.709826 0.462099 1.224968 O -1.124715 -0.841456 0.608414 H 0.521385 -1.496245 1.421811 N -1.804258 0.080540 -0.187609 O -1.150268 0.851531 -0.827874 O -2.981013 -0.035101 -0.112329 N 1.323184 1.581663 0.488202 O 1.522758 1.401002 -0.621171 Rotational constants (GHz): 2.2917300 1.0863300 0.9244000 Vibrational harmonic frequencies (cm-1): 63.3491 113.5687 127.4331 147.4831 167.4984 239.5778 254.9908 282.0938 383.1509 392.0699 491.4694 592.5305 655.7905 794.1727 819.7136 859.1882 881.6455 935.0122 1021.3819 1064.2113 1155.2567 1218.4694 1311.9412 1361.8022 1386.6467 1422.7642 1544.5811 1781.8164 1893.6318 2310.8841 3038.8646 3120.4293 3271.6634 Zero-point correction (Hartree): 0.079975 2-ONO2-2-ONO-1-ethoxyl.tmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55081093 Electronic state : 2-A Cartesian coordinates (Angs): C 0.532878 1.788005 0.015271 C 0.535883 0.277415 -0.299939 O 1.785539 2.225231 -0.361455 H -0.240986 2.249297 -0.607524 H 0.335282 1.944947 1.073844 O 0.946007 -0.411755 0.840676 O -0.685007 -0.248671 -0.810081 H 1.207966 0.087896 -1.136867 N -1.818767 -0.096378 0.003595 O -1.718935 0.613636 0.958781 O -2.749025 -0.708278 -0.400449 N 1.587150 -1.680427 0.625932 O 1.659733 -1.999792 -0.480987 Rotational constants (GHz): 1.6682900 1.1770700 0.8102000 Vibrational harmonic frequencies (cm-1): 54.2494 63.6702 98.9737 120.0519 194.3681 228.5479 260.9028 317.0423 387.2304 454.1620 500.6816 661.6412 687.4702 790.8296 817.5921 877.4777 908.0131 987.5421 1007.2283 1076.0295 1151.2987 1192.1049 1318.6003 1368.4844 1389.2465 1416.9995 1444.0833 1535.0840 1788.4697 1838.1145 3039.2033 3123.9626 3145.0842 Zero-point correction (Hartree): 0.078015 2-ONO2-2-ONO-1-ethoxyl.tmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55330031 Electronic state : 2-A Cartesian coordinates (Angs): C 0.105825 1.850393 0.229837 C 0.330408 0.479753 -0.442949 O 1.181125 2.615949 -0.170125 H -0.828008 2.263255 -0.166381 H 0.058035 1.726327 1.310025 O 1.052445 -0.345024 0.411118 O -0.851085 -0.170091 -0.907723 H 0.869854 0.621204 -1.380431 N -1.826926 -0.456463 0.057040 O -1.684817 0.023597 1.141822 O -2.690772 -1.149209 -0.364280 N 1.969614 -1.159651 -0.353217 O 2.528594 -1.885081 0.337775 Rotational constants (GHz): 1.6125600 1.0783300 0.7400800 Vibrational harmonic frequencies (cm-1): 47.1238 64.3388 94.8820 129.5532 174.0578 200.9178 263.6147 289.1792 393.4683 439.8088 513.6284 640.8683 664.3787 783.4298 809.5083 849.4670 916.7284 974.2507 1031.9918 1085.3197 1158.0827 1228.8322 1319.3893 1368.8171 1387.4097 1429.5194 1490.2296 1630.7915 1788.0829 1890.8986 3043.7315 3114.8556 3150.9671 Zero-point correction (Hartree): 0.078296 2-ONO2-2-ONO-1-ethoxyl.tmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55530596 Electronic state : 2-A Cartesian coordinates (Angs): C 0.723189 -1.497535 -0.479604 C 0.250297 -0.680015 0.729014 O 2.026289 -1.867682 -0.362013 H 0.083429 -2.387169 -0.570142 H 0.617941 -0.959291 -1.428120 O 0.846007 0.564054 0.917346 O -1.180552 -0.576121 0.816406 H 0.456135 -1.257770 1.629691 N -1.820630 0.152813 -0.179992 O -2.981234 0.283746 0.017744 O -1.152710 0.550650 -1.093800 N 1.464727 1.105875 -0.269754 O 1.878813 2.152692 -0.043141 Rotational constants (GHz): 1.9032200 1.0881700 0.8314100 Vibrational harmonic frequencies (cm-1): 56.1925 65.2684 84.2677 138.6263 188.1229 220.3706 251.3420 299.5047 391.2277 409.0656 493.9077 595.4575 655.0347 670.8162 789.4791 825.2833 864.2586 931.5162 967.7171 1045.7250 1103.1943 1192.9963 1211.7812 1338.1807 1379.0937 1399.8310 1404.3180 1428.9884 1775.4626 1885.1445 3000.3322 3049.9088 3120.6703 Zero-point correction (Hartree): 0.075711 2-ONO2-2-ONO-1-ethoxyl.tpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55120539 Electronic state : 2-A Cartesian coordinates (Angs): C -0.660089 1.335626 -0.358348 C -0.218284 0.235032 0.634853 O -1.981816 1.634742 -0.314521 H -0.115283 2.262699 -0.124910 H -0.360523 1.074842 -1.381823 O -1.242000 -0.588176 1.105795 O 0.755597 -0.648322 0.035114 H 0.216066 0.664680 1.533042 N 2.024229 -0.106613 -0.055354 O 2.152753 1.042835 0.274112 O 2.834509 -0.867813 -0.466176 N -2.079566 -1.238290 0.165426 O -1.779376 -1.074747 -0.941305 Rotational constants (GHz): 2.4724700 0.9627200 0.8058700 Vibrational harmonic frequencies (cm-1): 57.2712 80.9806 103.6144 114.3104 202.2117 207.4445 257.8875 323.1811 395.5819 437.9004 522.6803 659.6118 677.6893 732.5582 764.4363 815.3198 915.4879 946.0169 994.3649 1038.8930 1109.0888 1160.5539 1213.0469 1337.5559 1372.2226 1382.7105 1398.1957 1426.8941 1766.9439 1822.6122 2989.0539 3026.7710 3152.4295 Zero-point correction (Hartree): 0.076103 2-ONO2-2-ONO-1-ethoxyl.tpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55407914 Electronic state : 2-A Cartesian coordinates (Angs): C 1.383625 -1.259357 -0.476261 C 0.280883 -0.546544 0.330687 O 2.617002 -1.167556 0.074904 H 1.102931 -2.313758 -0.606989 H 1.445747 -0.851657 -1.495012 O 0.681727 0.602490 1.039357 O -0.741205 -0.262685 -0.606791 H -0.101771 -1.194373 1.114013 N -2.032474 -0.102085 -0.055904 O -2.164417 -0.318533 1.108893 O -2.825280 0.229503 -0.870925 N 1.352258 1.635562 0.362845 O 1.473117 1.474387 -0.781331 Rotational constants (GHz): 2.4278300 0.9215900 0.8320100 Vibrational harmonic frequencies (cm-1): 56.3566 61.9452 70.0774 121.5168 180.9426 216.7855 277.2053 306.3561 367.4015 480.5987 511.2134 627.8444 698.9716 725.6705 747.3120 815.5845 900.6195 903.1029 975.4987 1074.5081 1103.0449 1142.8784 1204.6038 1337.5795 1365.3593 1390.4248 1402.0821 1432.4945 1792.5281 1809.5577 2992.4230 3019.4330 3159.4186 Zero-point correction (Hartree): 0.075798 2-ONO2-2-ONO-1-ethoxyl.tptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55826900 Electronic state : 2-A Cartesian coordinates (Angs): C 0.853100 -1.689461 -0.317812 C 0.519994 -0.236756 -0.016883 O 1.935808 -2.139611 0.371921 H -0.005252 -2.324141 -0.048805 H 1.009237 -1.827658 -1.396965 O 1.516082 0.551757 -0.582558 O -0.693931 0.150301 -0.692891 H 0.417513 -0.057335 1.050870 N -1.861403 -0.080867 0.023103 O -2.825773 0.361080 -0.505976 O -1.764768 -0.693834 1.050052 N 1.626351 1.885304 -0.081450 O 0.830745 2.162229 0.710889 Rotational constants (GHz): 1.6515200 1.1454000 0.7796100 Vibrational harmonic frequencies (cm-1): 49.2499 66.4469 91.7973 103.2061 199.3896 218.0096 240.2699 337.3865 409.2811 439.4218 447.1813 564.5732 671.3502 725.2624 764.6303 815.4495 878.4455 956.8234 1026.8022 1047.5395 1103.2581 1160.3764 1233.8039 1326.6410 1362.9714 1384.6655 1418.1379 1425.9588 1771.5438 1827.7562 2985.3293 3023.6953 3147.8735 Zero-point correction (Hartree): 0.075691 2-ONO2-2-ONO-1-ethoxyl.tptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55111896 Electronic state : 2-A Cartesian coordinates (Angs): C -0.812982 1.264005 -0.618379 C -0.284234 0.304453 0.449613 O -1.780592 2.093774 -0.149391 H 0.030544 1.879730 -0.969756 H -1.176950 0.742838 -1.511602 O -1.249909 -0.498875 1.079214 O 0.709603 -0.570841 -0.105730 H 0.148645 0.875932 1.265509 N 2.020001 -0.104596 -0.013062 O 2.818521 -0.908011 -0.359193 O 2.179762 1.020203 0.369887 N -2.020364 -1.390399 0.308136 O -1.729435 -1.441785 -0.814420 Rotational constants (GHz): 2.0889200 0.9978400 0.7727300 Vibrational harmonic frequencies (cm-1): 36.2782 48.7575 74.5286 114.1022 188.8778 241.0757 258.8426 284.9089 411.1715 429.2299 437.9577 563.4809 679.0889 709.2468 764.8724 810.3201 908.7382 932.5928 986.7524 1053.2530 1104.6401 1158.6178 1214.6491 1327.1563 1361.6841 1389.9818 1409.0168 1425.0175 1776.6755 1810.1700 2982.0842 3038.4373 3158.9005 Zero-point correction (Hartree): 0.075387 2-ONO2-2-ONO-1-ethoxyl.tptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55637537 Electronic state : 2-A Cartesian coordinates (Angs): C -0.420488 1.440348 -0.549225 C -0.160488 0.299728 0.433201 O -1.345263 2.330928 -0.102398 H 0.521597 1.979676 -0.729911 H -0.729489 1.052560 -1.529490 O -1.286973 -0.434993 0.784601 O 0.752442 -0.647043 -0.166676 H 0.256973 0.669971 1.365146 N 2.098589 -0.349716 -0.012973 O 2.813439 -1.188881 -0.448799 O 2.375755 0.692077 0.515266 N -2.040572 -0.830548 -0.368205 O -2.930570 -1.487190 -0.049664 Rotational constants (GHz): 2.1455200 0.8827300 0.6764400 Vibrational harmonic frequencies (cm-1): 43.7146 65.5661 76.9561 93.4558 166.3523 233.0285 260.0334 271.7528 387.8709 414.3551 444.3998 583.5026 612.3244 698.3724 763.8667 814.6605 859.0178 958.5950 979.8464 1055.1920 1103.2512 1199.4437 1228.4144 1327.4077 1364.3315 1393.9088 1419.7157 1424.3141 1769.7185 1875.9792 2990.9646 3023.6853 3161.4053 Zero-point correction (Hartree): 0.075329 2-ONO2-2-ONO-1-ethoxyl.tpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55238816 Electronic state : 2-A Cartesian coordinates (Angs): C 1.094307 -1.641599 -0.325366 C 0.563656 -0.232982 -0.030038 O 2.216096 -1.810723 0.445955 H 0.293586 -2.338059 -0.054199 H 1.320410 -1.689661 -1.395438 O 1.452566 0.691668 -0.569429 O -0.670407 -0.052534 -0.732135 H 0.409703 -0.077445 1.034430 N -1.828244 -0.250083 0.028173 O -2.812552 0.047356 -0.559585 O -1.694612 -0.696102 1.130250 N 1.322737 2.028579 -0.091611 O 0.454792 2.183232 0.658906 Rotational constants (GHz): 1.6979100 1.1471700 0.8012900 Vibrational harmonic frequencies (cm-1): 23.4972 61.0468 97.9202 108.9260 206.1227 218.8465 251.9762 339.8873 390.4947 453.7526 470.3416 651.3811 708.5313 762.9839 811.0906 869.4431 931.5659 1006.7721 1038.1189 1085.5837 1149.6967 1232.4754 1315.5753 1357.8432 1378.6868 1422.9812 1514.9140 1672.8874 1783.1484 1825.8685 3023.0090 3100.9190 3157.4346 Zero-point correction (Hartree): 0.078423 2-ONO2-2-ONO-1-ethoxyl.tpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55410037 Electronic state : 2-A Cartesian coordinates (Angs): C -0.109063 1.810918 -0.466495 C -0.258221 0.362688 0.021065 O -1.014626 2.554477 0.247060 H 0.923153 2.114012 -0.266918 H -0.328858 1.811741 -1.539124 O -1.460686 -0.146121 -0.432366 O 0.757923 -0.442770 -0.604149 H -0.171224 0.285011 1.102674 N 1.971652 -0.502721 0.076432 O 2.750472 -1.233232 -0.437999 O 2.086700 0.171125 1.060821 N -1.948890 -1.147449 0.490208 O -2.917119 -1.616130 0.092817 Rotational constants (GHz): 1.7679500 0.9414300 0.6817900 Vibrational harmonic frequencies (cm-1): 50.3156 66.2890 82.8751 108.7153 169.1281 218.1788 248.1666 301.5640 393.7266 395.2322 493.1611 627.8738 682.2609 776.5614 799.4185 816.9424 948.9249 983.6021 1051.1292 1092.1210 1155.9015 1264.9292 1314.8243 1354.1574 1374.4469 1418.9428 1495.2599 1531.7811 1775.2575 1892.4884 3028.1392 3100.5079 3143.7759 Zero-point correction (Hartree): 0.077814 2-ONO2-2-ONO-1-ethoxyl.ttmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.54846818 Electronic state : 2-A Cartesian coordinates (Angs): C 1.373079 -1.219370 -0.642979 C 0.297657 -0.559348 0.254573 O 2.515123 -1.275955 0.120258 H 0.989314 -2.219315 -0.869439 H 1.508968 -0.640528 -1.555789 O 0.723801 0.524146 1.043863 O -0.738853 -0.194694 -0.633607 H -0.057933 -1.275585 0.988370 N -2.020439 -0.095718 -0.038704 O -2.123308 -0.423927 1.102071 O -2.830955 0.308303 -0.800517 N 1.378903 1.625466 0.441245 O 1.457440 1.574563 -0.713380 Rotational constants (GHz): 2.3482100 0.9396600 0.8366100 Vibrational harmonic frequencies (cm-1): 61.7193 64.4876 67.3055 126.4287 174.2716 214.3572 279.1944 311.3194 355.3786 480.2157 506.7743 645.7412 716.5122 737.9309 812.7175 883.2114 895.4271 965.9368 1072.4357 1079.9681 1142.6361 1210.3554 1314.6517 1341.1536 1394.6181 1428.5404 1539.1626 1797.8199 1823.5270 2528.2933 3042.7073 3168.4171 3337.1569 Zero-point correction (Hartree): 0.080921 2-ONO2-2-ONO-1-ethoxyl.ttmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55945925 Electronic state : 2-A Cartesian coordinates (Angs): C 1.184089 -1.541554 -0.396937 C 0.220641 -0.590454 0.322861 O 2.381510 -1.668479 0.228803 H 0.705102 -2.520786 -0.526216 H 1.387258 -1.179003 -1.415954 O 0.762975 0.654627 0.654799 O -0.864977 -0.451682 -0.581827 H -0.121143 -1.009202 1.265096 N -2.066441 0.010524 -0.005849 O -2.102214 0.107075 1.181932 O -2.897675 0.233308 -0.820236 N 1.510855 1.204098 -0.426359 O 1.906569 2.249986 -0.145098 Rotational constants (GHz): 1.9860800 0.9309000 0.7376500 Vibrational harmonic frequencies (cm-1): 49.4534 66.4212 68.4848 131.0980 165.3594 198.1328 247.4800 299.7225 375.3005 461.8401 539.4013 610.7012 684.7439 710.0800 746.5310 816.5156 864.5524 915.6075 993.7037 1070.7039 1109.9791 1183.7564 1215.8763 1333.6356 1368.5059 1392.7373 1402.5987 1436.0896 1793.4652 1867.6040 2990.0557 3030.5648 3159.9877 Zero-point correction (Hartree): 0.075865 2-ONO2-2-ONO-1-ethoxyl.ttmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55798366 Electronic state : 2-A Cartesian coordinates (Angs): C 1.671023 -1.270866 -0.244961 C 0.654018 -0.167516 0.004732 O 2.817050 -1.121572 0.471657 H 1.221206 -2.243482 0.004594 H 1.918112 -1.323665 -1.315382 O 1.189708 1.013551 -0.528901 O -0.532030 -0.479266 -0.723655 H 0.425286 -0.059048 1.061417 N -1.711260 -0.611425 0.032017 O -1.600853 -0.745236 1.212909 O -2.680844 -0.603667 -0.648056 N 0.561201 2.213419 -0.145128 O -0.376085 2.066506 0.526362 Rotational constants (GHz): 1.8154200 1.1063100 0.8082700 Vibrational harmonic frequencies (cm-1): 31.0261 55.5583 94.8931 106.7055 198.6813 210.7340 255.7771 331.9663 392.6557 466.2551 476.2654 608.6511 655.4985 743.8762 763.3370 810.2983 880.5775 938.3525 1018.4670 1062.1872 1105.8500 1138.1502 1231.4041 1330.3441 1363.2848 1384.2593 1411.3068 1431.0644 1790.2117 1802.2066 2987.7382 3020.8560 3162.9779 Zero-point correction (Hartree): 0.075775 2-ONO2-2-ONO-1-ethoxyl.ttmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55717786 Electronic state : 2-A Cartesian coordinates (Angs): C 1.215978 -1.828617 -0.150427 C 0.377967 -0.574207 0.143854 O 2.446376 -1.592435 0.413874 H 0.710842 -2.675785 0.322800 H 1.268514 -1.950012 -1.236264 O 0.852989 0.505578 -0.588711 O -0.922063 -0.930180 -0.307192 H 0.370779 -0.334907 1.206638 N -1.936840 -0.048209 0.090854 O -1.632567 0.830029 0.842903 O -2.986138 -0.315850 -0.388034 N 1.110290 1.638370 0.282931 O 1.475409 2.533674 -0.331619 Rotational constants (GHz): 1.7041700 1.0919200 0.7229900 Vibrational harmonic frequencies (cm-1): 62.8294 78.4239 86.1932 133.8309 165.9630 205.4654 267.2081 303.0068 358.4720 409.2988 497.6961 651.0611 712.5461 742.9097 777.3868 820.0879 933.4228 994.7837 1071.0868 1092.2943 1157.0819 1244.0405 1303.3023 1340.5537 1385.6185 1430.6548 1523.8940 1701.2000 1787.9025 1895.9585 3033.6567 3120.3386 3130.2970 Zero-point correction (Hartree): 0.078411 2-ONO2-2-ONO-1-ethoxyl.ttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.55995370 Electronic state : 2-A Cartesian coordinates (Angs): C -1.427656 -1.587001 -0.070586 C -0.439878 -0.426339 -0.109272 O -2.698573 -1.178595 -0.333743 H -1.135151 -2.378923 -0.772966 H -1.419391 -2.049510 0.928260 O -0.736020 0.464530 0.922231 O 0.830403 -1.016252 0.133249 H -0.453018 0.075698 -1.074416 N 1.919658 -0.169082 -0.096263 O 2.956959 -0.669209 0.183293 O 1.681715 0.918033 -0.534536 N -1.001959 1.846571 0.581708 O -1.060875 2.067788 -0.545473 Rotational constants (GHz): 1.9843500 1.0785600 0.7694800 Vibrational harmonic frequencies (cm-1): 69.6004 77.0751 88.5154 126.3385 151.9427 211.4875 295.6531 309.0526 382.7357 398.1857 488.5818 574.4954 686.3676 737.0227 753.8070 821.8382 841.2773 927.9874 986.3291 1094.0194 1108.6717 1139.9793 1219.2790 1324.8156 1367.5554 1395.4161 1410.1912 1436.6617 1785.2741 1855.6582 2989.0439 3028.3434 3147.2630 Zero-point correction (Hartree): 0.075705 2-ONO2-2-ONO-1-ethoxyl.ttttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -637.72199840 E(CCSD/Aug-CC-pVTZ) (Hartree): -637.61500472 T1 diagnostic: 0.026016 E(MP2/Aug-CC-pVTZ) (Hartree): -637.60763189 E(MP3/Aug-CC-pVTZ) (Hartree): -637.58751465 E(PMP2/Aug-CC-pVTZ) (Hartree): -637.61658074 E(PMP3/Aug-CC-pVTZ) (Hartree): -637.59407529 E(PUHF/Aug-CC-pVTZ) (Hartree): -635.48208627 E(UHF/Aug-CC-pVTZ) (Hartree): -635.47187852 E(UM062X/Aug-CC-pVTZ) (Hartree): -638.56337150 Electronic state : 2-A Cartesian coordinates (Angs): C 1.268322 -1.768428 -0.103873 C 0.383362 -0.557067 0.168236 O 2.537001 -1.588594 0.351809 H 0.838524 -2.676570 0.340013 H 1.315601 -1.957471 -1.187267 O 0.841644 0.530919 -0.568747 O -0.904443 -0.947513 -0.290976 H 0.358654 -0.303096 1.227701 N -1.948588 -0.092247 0.082049 O -2.985512 -0.396786 -0.403655 O -1.679309 0.806152 0.823632 N 1.056154 1.675518 0.287128 O 1.418638 2.571723 -0.330922 Rotational constants (GHz): 1.6960500 1.0792800 0.7125400 Vibrational harmonic frequencies (cm-1): 62.1883 76.5973 83.8868 134.7066 167.8192 206.6652 256.8259 302.0862 381.1532 411.1128 497.8199 595.0156 713.7666 725.6754 749.0178 785.0406 823.1516 935.6674 1027.3492 1084.7217 1108.5828 1169.0790 1240.7715 1317.9668 1364.0460 1389.9087 1409.9114 1432.1307 1785.3576 1887.9040 2987.7211 3027.8574 3125.6041 Zero-point correction (Hartree): 0.075788 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- 2-ONO2-2-ONO-1-ethoxyl_ts1.pptpt 1.487e+42 0.00 0.00 1.487e+42 35.1 2-ONO2-2-ONO-1-ethoxyl_ts1.tpmpt 8.256e+42 1.29 1.29 9.367e+41 22.1 2-ONO2-2-ONO-1-ethoxyl_ts1.tttmt 6.473e+42 1.47 1.47 5.364e+41 12.7 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmpt 3.176e+42 1.30 1.30 3.527e+41 8.32 2-ONO2-2-ONO-1-ethoxyl_ts1.tttpt 4.060e+42 1.75 1.75 2.121e+41 5.01 2-ONO2-2-ONO-1-ethoxyl_ts1.mpttt 1.243e+43 2.61 2.61 1.512e+41 3.57 2-ONO2-2-ONO-1-ethoxyl_ts1.mtttt 1.404e+43 2.74 2.74 1.384e+41 3.27 2-ONO2-2-ONO-1-ethoxyl_ts1.tptmt 5.733e+42 2.48 2.48 8.695e+40 2.05 2-ONO2-2-ONO-1-ethoxyl_ts1.pptpp 1.538e+42 1.83 1.83 7.052e+40 1.66 2-ONO2-2-ONO-1-ethoxyl_ts1.ttttp 1.094e+43 3.23 3.23 4.713e+40 1.11 2-ONO2-2-ONO-1-ethoxyl_ts1.tmppt 1.217e+42 2.07 2.07 3.668e+40 0.866 2-ONO2-2-ONO-1-ethoxyl_ts1.mttpt 1.310e+43 3.53 3.53 3.403e+40 0.803 2-ONO2-2-ONO-1-ethoxyl_ts1.ttmmm 5.609e+42 3.10 3.10 2.964e+40 0.7 2-ONO2-2-ONO-1-ethoxyl_ts1.mptpt 3.920e+42 2.98 2.98 2.537e+40 0.599 2-ONO2-2-ONO-1-ethoxyl_ts1.mpptp 6.138e+42 3.28 3.28 2.402e+40 0.567 2-ONO2-2-ONO-1-ethoxyl_ts1.pttpp 2.343e+42 2.75 2.75 2.254e+40 0.532 2-ONO2-2-ONO-1-ethoxyl_ts1.mtmtp 5.081e+42 3.69 3.69 1.001e+40 0.236 2-ONO2-2-ONO-1-ethoxyl_ts1.tmpmt 4.938e+42 3.83 3.83 7.725e+39 0.182 2-ONO2-2-ONO-1-ethoxyl_ts1.tptmm 4.557e+42 3.78 3.78 7.644e+39 0.18 2-ONO2-2-ONO-1-ethoxyl_ts1.mmtmt 4.056e+42 4.08 4.08 4.139e+39 0.0977 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmmt 1.167e+43 4.72 4.72 4.048e+39 0.0955 2-ONO2-2-ONO-1-ethoxyl_ts1.ppptt 5.116e+42 4.35 4.35 3.290e+39 0.0776 2-ONO2-2-ONO-1-ethoxyl_ts1.pmpmm 7.692e+42 5.06 5.06 1.495e+39 0.0353 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmtm 8.386e+42 5.15 5.15 1.392e+39 0.0329 2-ONO2-2-ONO-1-ethoxyl_ts1.tptpp 2.177e+42 4.37 4.37 1.347e+39 0.0318 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmpt 8.371e+41 3.87 3.87 1.207e+39 0.0285 2-ONO2-2-ONO-1-ethoxyl_ts1.ttmpp 4.899e+42 5.14 5.14 8.328e+38 0.0197 2-ONO2-2-ONO-1-ethoxyl_ts1.ppppp 1.154e+42 4.50 4.50 5.799e+38 0.0137 2-ONO2-2-ONO-1-ethoxyl_ts1.mmtpt 3.420e+42 5.23 5.23 5.027e+38 0.0119 2-ONO2-2-ONO-1-ethoxyl_ts1.ppptm 3.700e+42 5.42 5.42 3.935e+38 0.00929 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmtt 1.450e+42 5.30 5.30 1.871e+38 0.00442 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmtp 5.094e+42 6.19 6.19 1.479e+38 0.00349 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmmp 3.431e+42 5.96 5.96 1.464e+38 0.00346 2-ONO2-2-ONO-1-ethoxyl_ts1.tmpmp 7.486e+41 5.26 5.26 1.044e+38 0.00246 2-ONO2-2-ONO-1-ethoxyl_ts1.mptpp 3.912e+42 6.37 6.37 8.393e+37 0.00198 2-ONO2-2-ONO-1-ethoxyl_ts1.mtmpm 5.979e+42 6.71 6.71 7.143e+37 0.00169 2-ONO2-2-ONO-1-ethoxyl_ts1.pppmp 1.633e+42 6.03 6.03 6.151e+37 0.00145 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmtt 2.926e+42 6.98 6.98 2.221e+37 0.000524 2-ONO2-2-ONO-1-ethoxyl_ts1.tmtpp 8.983e+41 6.31 6.31 2.103e+37 0.000496 2-ONO2-2-ONO-1-ethoxyl_ts1.tmttt 2.763e+42 7.26 7.26 1.319e+37 0.000311 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmpm 1.194e+42 7.16 7.16 6.672e+36 0.000157 2-ONO2-2-ONO-1-ethoxyl_ts1.mmppm 1.519e+42 9.73 9.73 1.105e+35 2.61e-06 2-ONO2-2-ONO-1-ethoxyl_ts1.pmppp 1.131e+42 11.81 11.81 2.456e+33 5.8e-08 2-ONO2-2-ONO-1-ethoxyl_ts1.tmppp 1.165e+42 12.23 12.23 1.251e+33 2.95e-08 Total 4.237e+42 100 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52733112 Electronic state : 2-A Cartesian coordinates (Angs): C 0.259117 1.777602 0.355179 C 0.491862 -0.071890 -0.506140 O -0.787396 2.158821 -0.184557 H 0.247421 1.366501 1.374229 H 1.233923 2.150778 0.001686 O 1.122598 -0.873845 0.380388 O -0.719968 -0.524700 -0.918913 H 1.065357 0.249516 -1.367907 N -1.767599 -0.567967 0.083476 O -1.435654 -0.400980 1.207932 O -2.811994 -0.801699 -0.407960 N 2.586547 -0.838440 0.373478 O 3.034262 -0.077124 -0.364506 Rotational constants (GHz): 2.3198800 0.9292700 0.7752400 Vibrational harmonic frequencies (cm-1): i388.5530 24.5766 58.7133 114.3368 129.6415 154.9061 218.5861 253.7586 264.9211 354.9398 361.5668 451.7211 559.2318 625.2081 666.7123 783.3868 794.4776 849.7544 855.0132 921.8671 1144.6387 1163.6997 1188.1938 1246.5746 1366.6369 1437.9017 1470.5823 1614.2658 1823.4997 1839.3702 2956.8042 3042.2087 3187.4130 Zero-point correction (Hartree): 0.072731 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52795423 Electronic state : 2-A Cartesian coordinates (Angs): C -0.538613 2.058482 0.214825 C 0.503383 0.413040 -0.280761 O -1.486510 1.995956 -0.585616 H -0.672238 1.769108 1.263875 H 0.311106 2.731219 0.015780 O 1.221683 0.130148 0.784410 O -0.348857 -0.559906 -0.771128 H 1.010856 0.826676 -1.149695 N -1.397740 -0.996218 0.091755 O -1.441372 -0.523023 1.179874 O -2.080104 -1.807529 -0.432484 N 2.711517 -0.434906 0.468621 O 2.930812 -0.502929 -0.632178 Rotational constants (GHz): 1.8416600 1.0036900 0.7778300 Vibrational harmonic frequencies (cm-1): i484.3851 26.6739 42.4885 95.8819 114.3654 145.0773 203.8580 217.3468 230.6521 296.6364 337.8960 457.1198 499.5449 612.8208 671.7373 754.5062 797.7428 806.3256 862.3623 919.4374 1115.2311 1164.7014 1216.6816 1236.0127 1375.0210 1434.0334 1457.9609 1600.5648 1809.6047 1971.4655 2959.2850 3061.0364 3141.9528 Zero-point correction (Hartree): 0.072072 2-ONO2-2-ONO-1-ethoxyl_ts1.mmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52815367 Electronic state : 2-A Cartesian coordinates (Angs): C 1.199700 1.775391 -0.499288 C -0.069509 0.855024 0.794797 O 2.258438 1.169612 -0.272922 H 0.590937 1.528813 -1.379776 H 1.031617 2.779007 -0.078695 O -1.302524 0.980896 0.278950 O 0.423149 -0.394311 1.058803 H 0.125125 1.482649 1.658064 N 0.768460 -1.207570 -0.075405 O 0.300199 -0.888626 -1.121924 O 1.445509 -2.120455 0.232700 N -2.070183 -0.328179 0.084442 O -3.051866 -0.099955 -0.430095 Rotational constants (GHz): 1.9084700 1.1425800 0.8601000 Vibrational harmonic frequencies (cm-1): i344.3448 59.2041 77.6149 101.3660 127.7595 156.1372 200.6226 246.1728 267.3844 313.8002 418.9014 428.4223 467.7111 599.3889 672.0959 706.2241 781.5086 847.4153 868.2383 962.6408 1126.3123 1160.1953 1209.0914 1236.5114 1357.2520 1428.1259 1461.2204 1607.3589 1818.2503 1942.2065 2962.1426 3043.5275 3173.0935 Zero-point correction (Hartree): 0.072509 2-ONO2-2-ONO-1-ethoxyl_ts1.mmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52097181 Electronic state : 2-A Cartesian coordinates (Angs): C -1.186187 1.445252 -0.564632 C -0.330199 0.423122 0.955666 O -0.758891 2.590512 -0.343014 H -0.769125 0.855484 -1.391989 H -2.208340 1.167842 -0.253422 O -0.792609 -0.779124 1.247788 O 1.056143 0.532886 0.767764 H -0.577994 1.190183 1.681479 N 1.641971 -0.274595 -0.206245 O 0.910870 -0.898614 -0.923740 O 2.823937 -0.224873 -0.192811 N -1.477285 -1.762759 0.137018 O -1.801830 -1.241072 -0.793198 Rotational constants (GHz): 1.5990400 1.2529900 0.9067800 Vibrational harmonic frequencies (cm-1): i443.8991 56.3604 81.7798 111.8379 133.3541 180.0053 198.6938 215.0732 226.5228 275.1009 330.7543 490.1768 549.9490 618.4174 656.7363 745.0554 802.8791 831.6056 904.5397 928.4850 1062.0344 1134.5824 1193.4853 1269.0835 1356.6497 1420.9026 1459.5758 1585.8662 1781.0100 2025.0084 2934.4550 3039.5509 3175.0450 Zero-point correction (Hartree): 0.072388 2-ONO2-2-ONO-1-ethoxyl_ts1.mmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52997486 Electronic state : 2-A Cartesian coordinates (Angs): C -0.390647 1.982801 0.326404 C 0.388394 0.282996 -0.587855 O -1.528243 2.016546 -0.149025 H -0.208698 1.579540 1.331910 H 0.405262 2.630630 -0.077731 O 1.317356 -0.220666 0.240985 O -0.649591 -0.536707 -0.930225 H 0.761379 0.756778 -1.490101 N -1.550940 -0.902440 0.131956 O -2.504118 -1.457432 -0.285435 O -1.210147 -0.637656 1.236950 N 2.685075 -0.174352 -0.395920 O 3.464323 -0.542110 0.343296 Rotational constants (GHz): 2.1043900 0.8693900 0.7096900 Vibrational harmonic frequencies (cm-1): i345.0133 39.6116 58.9209 101.1371 119.6510 133.1655 189.8669 219.1564 268.4031 314.4217 361.9575 460.6920 549.1937 600.2946 645.8396 743.3430 784.4683 788.5572 860.3685 948.8515 1143.4464 1153.8437 1218.9704 1242.3436 1366.6652 1436.2860 1477.8188 1625.2864 1823.5485 1931.3271 2948.7708 3044.0536 3170.6422 Zero-point correction (Hartree): 0.072379 2-ONO2-2-ONO-1-ethoxyl_ts1.mmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52801417 Electronic state : 2-A Cartesian coordinates (Angs): C -0.204041 1.955127 -0.581987 C -0.098420 0.570016 0.949277 O 0.809178 2.631968 -0.383773 H -0.230386 1.211771 -1.390117 H -1.191040 2.297361 -0.222532 O -1.174016 -0.201245 1.005638 O 1.139363 -0.067097 0.887461 H -0.007261 1.314797 1.731314 N 1.362775 -0.959045 -0.170065 O 2.399329 -1.520101 -0.077952 O 0.513447 -1.047287 -1.010407 N -1.975447 -0.346804 -0.365451 O -2.745782 -1.150466 -0.242691 Rotational constants (GHz): 1.5292000 1.1928500 0.8246700 Vibrational harmonic frequencies (cm-1): i392.4306 38.6811 69.7121 80.8508 139.5744 163.0873 189.6817 227.4072 260.3516 283.7082 322.0417 472.8922 505.3266 602.5939 650.8166 711.2896 797.6689 819.1519 887.8916 961.4020 1085.8472 1143.0449 1208.0060 1254.2841 1364.8270 1427.7442 1475.4028 1613.6288 1785.3407 2007.3039 2933.3387 3039.7622 3190.1497 Zero-point correction (Hartree): 0.072247 2-ONO2-2-ONO-1-ethoxyl_ts1.mpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53095234 Electronic state : 2-A Cartesian coordinates (Angs): C 0.559700 2.140931 -0.007779 C -0.478845 0.469934 0.036155 O 1.662981 1.774970 0.439740 H 0.416525 2.258933 -1.092085 H -0.135865 2.715822 0.622001 O -1.607094 0.765539 -0.550588 O 0.282355 -0.409184 -0.728014 H -0.455138 0.259687 1.101794 N 1.359069 -1.029082 -0.040876 O 1.291707 -1.070002 1.147720 O 2.166858 -1.464825 -0.785421 N -2.851361 -0.273857 -0.164603 O -2.529883 -1.068879 0.556112 Rotational constants (GHz): 1.8385400 1.0248200 0.7692700 Vibrational harmonic frequencies (cm-1): i550.8124 32.8108 64.5247 75.8678 122.2162 133.2715 173.0561 214.9294 272.8686 296.5713 350.1806 419.4455 462.3071 596.1705 692.7330 745.5291 785.1207 802.8705 891.0499 939.3041 1115.2596 1172.7411 1233.3000 1260.2293 1361.6143 1428.2854 1452.1675 1592.1881 1803.4978 1997.5917 2957.8186 3036.1345 3161.3038 Zero-point correction (Hartree): 0.072088 2-ONO2-2-ONO-1-ethoxyl_ts1.mptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52596117 Electronic state : 2-A Cartesian coordinates (Angs): C -0.413634 1.916877 -0.260447 C -0.398056 0.114449 0.775844 O 0.780980 2.032072 -0.548914 H -1.132294 1.561029 -1.013909 H -0.850318 2.465618 0.588784 O -1.621926 -0.306014 1.107319 O 0.273188 -0.744698 -0.060255 H 0.168959 0.490910 1.617195 N 1.704227 -0.641985 -0.002670 O 2.209807 -1.156275 -0.936062 O 2.165270 -0.109734 0.952717 N -2.607004 -0.704788 0.000559 O -2.181915 -0.625113 -1.048515 Rotational constants (GHz): 2.0014100 0.9971900 0.8507800 Vibrational harmonic frequencies (cm-1): i341.3975 45.6574 64.0163 94.8567 105.6790 139.0862 157.4022 226.5662 250.3835 313.8954 369.8717 414.8797 491.4843 586.9351 658.0036 733.4839 787.7086 837.7226 910.3401 931.1873 1131.8703 1151.6076 1190.1345 1240.7497 1347.7376 1419.8139 1472.1402 1618.5216 1822.2898 1907.7037 2955.5617 3025.6945 3205.7192 Zero-point correction (Hartree): 0.072010 2-ONO2-2-ONO-1-ethoxyl_ts1.mptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53122805 Electronic state : 2-A Cartesian coordinates (Angs): C -0.080330 1.966540 -0.235240 C -0.315947 0.085724 0.727953 O 1.125534 2.012543 -0.455514 H -0.782539 1.626706 -1.015947 H -0.532992 2.519534 0.604207 O -1.609957 -0.207588 0.855772 O 0.330778 -0.758000 -0.143639 H 0.193137 0.314596 1.654210 N 1.757012 -0.758520 -0.030107 O 2.269015 -1.229386 -0.983347 O 2.211086 -0.337623 0.983756 N -2.325574 -0.305460 -0.496180 O -3.391458 -0.645766 -0.321370 Rotational constants (GHz): 2.1523300 0.8540000 0.7205400 Vibrational harmonic frequencies (cm-1): i297.6166 65.9313 75.0244 79.1518 100.8966 126.4150 146.6949 215.8084 263.9366 319.3821 364.6215 413.9745 446.5119 590.5358 644.6735 717.4360 785.6444 810.7528 883.8344 926.5696 1134.3061 1157.2410 1222.3704 1245.6514 1348.0113 1424.3157 1486.5038 1648.4092 1818.4716 1937.2471 2935.7023 3005.3578 3214.1179 Zero-point correction (Hartree): 0.071889 2-ONO2-2-ONO-1-ethoxyl_ts1.mpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53165449 Electronic state : 2-A Cartesian coordinates (Angs): C 0.416778 2.089057 -0.154020 C -0.397342 0.228203 0.148580 O 1.598955 1.923397 0.160311 H 0.106457 2.058274 -1.210353 H -0.287651 2.588854 0.530235 O -1.604435 0.302811 -0.375787 O 0.430090 -0.584076 -0.602687 H -0.281943 0.139162 1.222883 N 1.659291 -0.932027 0.024485 O 2.457265 -1.319024 -0.755816 O 1.706609 -0.833970 1.209764 N -2.658263 -0.611982 0.397265 O -3.671068 -0.474360 -0.068583 Rotational constants (GHz): 2.1317000 0.7989700 0.6518000 Vibrational harmonic frequencies (cm-1): i359.9622 26.3807 65.5062 77.9971 110.1346 123.0802 131.0108 209.3559 268.6012 287.2085 332.5842 413.3256 462.2087 588.0026 674.5360 720.3740 777.1606 800.4517 887.7454 911.2821 1134.0217 1155.5789 1238.6573 1259.9859 1355.3570 1428.0115 1471.6001 1621.5822 1808.0813 1985.9401 2948.3184 3022.3459 3185.1709 Zero-point correction (Hartree): 0.071720 2-ONO2-2-ONO-1-ethoxyl_ts1.mtmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52534160 Electronic state : 2-A Cartesian coordinates (Angs): C -1.755257 1.367462 -0.331570 C -0.301776 0.201760 0.545868 O -1.372911 2.501160 -0.019785 H -1.570891 0.977443 -1.342056 H -2.564523 0.876244 0.235006 O -0.810778 -0.931367 1.083370 O 0.576469 0.030469 -0.490076 H -0.007943 0.899749 1.316806 N 1.983304 0.016028 -0.093244 O 2.207307 0.153689 1.063640 O 2.690919 -0.132712 -1.022781 N -1.515967 -1.883981 0.188774 O -1.639232 -1.507875 -0.884898 Rotational constants (GHz): 1.6562300 1.0184500 0.7857800 Vibrational harmonic frequencies (cm-1): i432.3809 32.7484 59.8489 84.7464 113.7336 146.8787 169.4263 220.6153 236.2874 306.3154 382.8698 469.4041 548.6278 613.1038 645.9230 674.1011 784.5219 811.2442 906.2379 921.1785 1125.3540 1136.9172 1154.6707 1255.6749 1365.9448 1427.7537 1468.3396 1605.5832 1826.4027 1872.7681 2943.8176 3042.1257 3225.9557 Zero-point correction (Hartree): 0.071943 2-ONO2-2-ONO-1-ethoxyl_ts1.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53003238 Electronic state : 2-A Cartesian coordinates (Angs): C -2.503844 -0.325903 0.240585 C -0.572417 0.170232 0.034432 O -2.735541 -1.040155 -0.745712 H -2.326638 -0.778497 1.228577 H -2.825716 0.726797 0.257256 O -0.323132 1.070627 0.934774 O -0.003822 -1.089857 0.268519 H -0.579610 0.458736 -1.015019 N 1.370648 -1.155329 -0.041059 O 1.867694 -0.165123 -0.501219 O 1.853696 -2.204621 0.204535 N 0.573255 2.391911 0.383955 O 0.663882 2.412992 -0.726046 Rotational constants (GHz): 1.3649400 1.2465100 0.7317700 Vibrational harmonic frequencies (cm-1): i492.7159 64.2116 67.4574 80.7652 92.1398 130.9123 148.9885 195.7404 254.3057 279.1705 331.8082 441.4900 521.3797 660.6048 700.4867 712.2253 734.6916 805.1556 854.7557 910.1743 1095.6531 1171.9135 1234.8062 1248.3180 1364.2245 1433.7919 1459.8084 1600.7085 1784.4935 2026.8346 2951.4974 3028.1131 3136.9032 Zero-point correction (Hartree): 0.071816 2-ONO2-2-ONO-1-ethoxyl_ts1.mttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53003293 Electronic state : 2-A Cartesian coordinates (Angs): C -1.338593 1.898171 -0.205990 C -0.219289 0.315882 0.534300 O -0.608121 2.873855 -0.037851 H -1.411551 1.413580 -1.193489 H -2.161156 1.679192 0.495674 O -1.044599 -0.720152 0.770180 O 0.675415 0.148384 -0.483060 H 0.145049 0.778222 1.440817 N 1.979145 -0.367854 -0.064353 O 2.705289 -0.510039 -0.980186 O 2.118156 -0.560546 1.098938 N -1.807026 -1.124763 -0.463494 O -2.399875 -2.069876 -0.245263 Rotational constants (GHz): 1.4550100 1.0091700 0.6934400 Vibrational harmonic frequencies (cm-1): i385.9936 33.0710 58.2096 62.0955 102.6211 130.9989 153.4823 173.4816 244.0232 302.6119 422.6502 460.6834 484.3811 616.2654 628.7171 664.3929 779.0963 796.6614 817.9845 917.5046 1138.0868 1153.8588 1199.0740 1247.2719 1365.4190 1435.0580 1478.6092 1625.3284 1824.8655 1921.9375 2936.5141 3012.2756 3221.7909 Zero-point correction (Hartree): 0.071555 2-ONO2-2-ONO-1-ethoxyl_ts1.mtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53134173 Electronic state : 2-A Cartesian coordinates (Angs): C -0.519958 2.464789 -0.254448 C -0.217129 0.449452 0.140561 O 0.241413 3.041640 0.520341 H -0.246165 2.311787 -1.311061 H -1.593725 2.366126 -0.024538 O -1.158005 -0.207852 -0.543820 O 1.048221 0.306026 -0.366896 H -0.308613 0.455708 1.220957 N 1.689726 -0.924768 0.034143 O 2.759738 -1.051398 -0.441623 O 1.065293 -1.625891 0.770319 N -2.031202 -1.045905 0.391075 O -2.836491 -1.565569 -0.210641 Rotational constants (GHz): 1.2841300 1.1377400 0.6513400 Vibrational harmonic frequencies (cm-1): i372.8350 35.6656 58.9672 71.1464 76.3416 135.3750 140.2369 183.9388 275.0324 300.4865 338.0201 446.3573 536.4938 628.3358 659.5891 709.9286 745.7635 794.0858 818.7624 907.9488 1147.1617 1160.6744 1228.0582 1238.5122 1361.1672 1436.9148 1474.8690 1627.3319 1809.4899 1946.9965 2940.1212 3014.1864 3183.5278 Zero-point correction (Hartree): 0.071606 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52541651 Electronic state : 2-A Cartesian coordinates (Angs): C -0.933584 1.723571 -0.210105 C -0.186198 0.534974 1.172093 O -0.679830 1.210869 -1.322998 H -1.960570 1.697041 0.192543 H -0.333084 2.578339 0.131435 O -0.805689 -0.559914 1.396214 O 1.196094 0.505378 0.836048 H -0.255714 1.302686 1.943259 N 1.616893 -0.330250 -0.193721 O 0.808271 -1.033684 -0.725772 O 2.781034 -0.236892 -0.403003 N -1.571911 -1.426005 -0.008927 O -2.180731 -0.740202 -0.608067 Rotational constants (GHz): 2.0373900 1.1346700 1.0599000 Vibrational harmonic frequencies (cm-1): i429.9553 38.8100 87.6214 135.3589 146.2296 188.5902 205.5816 212.2881 253.9386 280.1661 395.2487 464.9110 550.6712 611.0159 641.7101 760.5991 802.5278 824.3026 897.8623 925.2020 1024.2493 1154.0080 1247.9194 1313.6668 1346.8961 1429.0180 1436.8352 1583.3048 1770.8070 2130.8067 2938.6878 3019.2564 3108.6876 Zero-point correction (Hartree): 0.072735 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53120716 Electronic state : 2-A Cartesian coordinates (Angs): C -0.939879 1.669924 -0.601467 C -0.110089 1.004681 0.856580 O -1.053525 0.689085 -1.409303 H -1.847681 2.018664 -0.083117 H -0.233104 2.467747 -0.862071 O -0.760765 0.022928 1.352890 O 1.263792 0.813096 0.477568 H -0.051725 1.929269 1.439563 N 1.652852 -0.377234 -0.128032 O 0.807621 -1.135215 -0.495006 O 2.835835 -0.473931 -0.206732 N -1.984875 -0.713372 0.155854 O -1.748398 -1.769597 0.003107 Rotational constants (GHz): 2.0490500 1.1641800 0.9927900 Vibrational harmonic frequencies (cm-1): i396.9692 35.8146 120.8252 124.6859 133.1728 175.4381 251.4480 258.8742 298.8544 340.0561 379.4680 458.5431 510.0571 632.8654 643.9744 794.2282 811.4224 850.2281 898.4720 918.7801 1051.3207 1212.4221 1245.6102 1318.5192 1359.5126 1390.6869 1436.2732 1546.2681 1770.4536 2147.0753 2948.9929 3042.7426 3061.3881 Zero-point correction (Hartree): 0.073285 2-ONO2-2-ONO-1-ethoxyl_ts1.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52478035 Electronic state : 2-A Cartesian coordinates (Angs): C 1.305559 1.911666 -0.165493 C -0.101104 0.869040 0.841622 O 1.716478 1.100991 -1.007008 H 0.615652 2.719385 -0.452845 H 1.886917 2.087820 0.754953 O -1.190968 0.932974 0.094145 O 0.486932 -0.343352 1.117510 H -0.090580 1.438620 1.769269 N 0.852128 -1.193581 0.004184 O 0.097545 -1.226248 -0.911312 O 1.834002 -1.804272 0.232000 N -2.168734 -0.315551 0.241999 O -2.996800 -0.205862 -0.506764 Rotational constants (GHz): 1.8864500 1.1485700 0.8839100 Vibrational harmonic frequencies (cm-1): i349.1502 47.8976 76.4591 98.4269 116.4287 131.3057 166.7169 214.6766 267.5360 275.0775 362.2201 451.1081 481.7423 572.3149 645.8321 702.5217 763.3473 837.6506 869.7903 946.6705 1105.6629 1154.7157 1235.0564 1254.4077 1353.5768 1425.7064 1463.9514 1607.3877 1817.6511 1994.0795 2939.2366 3017.5155 3124.3785 Zero-point correction (Hartree): 0.071810 2-ONO2-2-ONO-1-ethoxyl_ts1.pmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52827893 Electronic state : 2-A Cartesian coordinates (Angs): C -0.677175 1.861290 0.021551 C -0.248300 -0.094878 0.444513 O -1.912119 1.833876 0.123101 H -0.055420 2.247190 0.847647 H -0.197305 1.836559 -0.964217 O -0.608880 -0.769918 -0.632320 O 1.038877 -0.319281 0.899738 H -0.901635 -0.134457 1.312304 N 2.087842 -0.121081 -0.047638 O 1.816957 0.476373 -1.038110 O 3.108962 -0.582432 0.329849 N -2.078285 -1.357544 -0.592754 O -2.613759 -1.163292 0.379071 Rotational constants (GHz): 2.2634500 0.8735300 0.7233400 Vibrational harmonic frequencies (cm-1): i365.0780 35.3982 52.0509 72.0215 101.4541 139.0297 174.8390 221.5441 252.5911 297.4973 351.8733 460.4592 540.5781 613.1609 636.0291 766.6436 793.7824 831.1059 870.3080 943.0174 1122.6519 1160.0426 1211.7455 1243.6761 1379.0007 1441.3077 1465.8642 1609.6973 1809.9807 1949.6567 2948.5460 3063.3433 3154.2149 Zero-point correction (Hartree): 0.072248 2-ONO2-2-ONO-1-ethoxyl_ts1.pmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51751935 Electronic state : 2-A Cartesian coordinates (Angs): C -1.451175 1.522334 0.186008 C -0.540474 -0.009003 1.170580 O -1.579904 1.130879 -0.982379 H -2.308997 1.452752 0.872630 H -0.680214 2.259361 0.451318 O -1.241644 -1.100789 0.827407 O 0.838752 -0.124830 1.148370 H -0.841654 0.346073 2.150479 N 1.605207 0.286752 -0.012926 O 1.229950 1.248418 -0.586299 O 2.552030 -0.402608 -0.165039 N -1.117570 -1.646449 -0.581602 O -0.253270 -1.203607 -1.173591 Rotational constants (GHz): 1.8908000 1.2740300 1.1003800 Vibrational harmonic frequencies (cm-1): i416.8383 56.6126 75.5851 115.2811 148.5329 155.0176 197.6928 239.4765 281.1098 307.6200 319.3002 446.9238 520.7846 622.1847 680.3827 699.9108 779.0663 833.2677 889.4884 946.3636 1110.4762 1146.0662 1158.2317 1254.4265 1355.8839 1417.8602 1464.3527 1596.7916 1829.4788 1898.8231 2958.5813 3038.9007 3169.1155 Zero-point correction (Hartree): 0.072249 2-ONO2-2-ONO-1-ethoxyl_ts1.pppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52752223 Electronic state : 2-A Cartesian coordinates (Angs): C -0.338778 1.695512 0.072486 C -0.446658 -0.315754 0.002364 O 0.682326 1.926118 -0.596312 H -1.334605 1.855220 -0.370489 H -0.297113 1.737449 1.172085 O -1.453671 -0.659004 -0.822433 O 0.706959 -0.767933 -0.571677 H -0.575587 -0.518241 1.061527 N 1.871226 -0.484432 0.201177 O 1.689542 -0.145770 1.329057 O 2.860495 -0.671958 -0.409847 N -2.793792 -0.570323 -0.254343 O -2.813417 -0.177664 0.828705 Rotational constants (GHz): 2.5037300 0.8646200 0.7766500 Vibrational harmonic frequencies (cm-1): i396.0050 53.5676 80.7784 84.6423 122.0519 155.0508 193.3487 267.1469 288.8127 340.9518 388.8778 462.1587 560.0240 663.5390 686.2686 787.0009 798.7372 869.9189 910.2059 961.8049 1150.4322 1181.0521 1219.7091 1244.8785 1353.4435 1431.9160 1452.8517 1592.3309 1817.5523 1820.9693 2945.5919 3020.5233 3154.5827 Zero-point correction (Hartree): 0.073040 2-ONO2-2-ONO-1-ethoxyl_ts1.ppppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52964301 Electronic state : 2-A Cartesian coordinates (Angs): C -0.447030 1.730616 0.150842 C -0.330907 -0.068324 1.026762 O -0.095820 1.530754 -1.029536 H -1.512758 1.864630 0.401113 H 0.253709 2.211644 0.847799 O -1.525173 -0.568676 1.179317 O 0.445190 -0.867811 0.180504 H 0.167963 0.252487 1.936743 N 1.747585 -0.394452 -0.044109 O 2.151755 0.445018 0.704164 O 2.282367 -0.943670 -0.945147 N -2.472380 -0.660507 -0.213346 O -1.904286 -0.460341 -1.145438 Rotational constants (GHz): 2.2044400 1.0290000 0.9739500 Vibrational harmonic frequencies (cm-1): i358.2231 72.1077 87.7113 98.5690 123.0208 165.9817 178.0179 222.0494 262.0913 330.3948 372.5657 433.8289 503.8265 626.5337 711.0142 738.0218 795.2502 818.0143 928.6266 945.7646 1111.8668 1145.2515 1238.0131 1258.9086 1340.9708 1414.8043 1442.6367 1594.1878 1792.0991 2042.2941 2943.1273 3027.2761 3153.6848 Zero-point correction (Hartree): 0.072716 2-ONO2-2-ONO-1-ethoxyl_ts1.ppptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52784584 Electronic state : 2-A Cartesian coordinates (Angs): C 0.610947 2.017557 0.376720 C -0.497224 0.384496 0.203151 O 1.501519 1.832497 -0.476056 H -0.210028 2.718861 0.176098 H 0.840952 1.840999 1.438790 O -1.582499 0.763882 -0.444250 O 0.217111 -0.531816 -0.561715 H -0.585745 0.103423 1.250259 N 1.409679 -0.983607 0.033091 O 1.574712 -0.712206 1.185453 O 2.077672 -1.610749 -0.713179 N -2.845321 -0.200778 -0.249586 O -2.623268 -1.089721 0.406134 Rotational constants (GHz): 1.9183600 1.0165900 0.7691000 Vibrational harmonic frequencies (cm-1): i481.4360 37.9146 74.9948 77.3096 111.4425 167.9312 180.2962 224.0842 285.9802 308.6223 338.2767 447.8010 484.7941 627.5446 685.7019 752.3689 796.9671 811.9618 919.5070 948.3967 1133.5346 1162.3245 1233.9984 1250.1993 1355.8440 1424.3093 1446.6721 1584.7006 1796.1640 1960.9787 2958.6745 3043.4573 3140.1793 Zero-point correction (Hartree): 0.072384 2-ONO2-2-ONO-1-ethoxyl_ts1.ppptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52964812 Electronic state : 2-A Cartesian coordinates (Angs): C 0.352035 1.948153 0.261179 C -0.410853 0.056894 0.236833 O 1.252798 1.890143 -0.587394 H -0.613733 2.415797 0.019417 H 0.605209 1.894348 1.332012 O -1.575164 0.119958 -0.406804 O 0.476206 -0.706093 -0.496753 H -0.440616 -0.157571 1.301472 N 1.765332 -0.794731 0.073150 O 1.871385 -0.451802 1.212527 O 2.558462 -1.244983 -0.676140 N -2.691723 -0.560175 0.392488 O -3.672840 -0.444538 -0.157990 Rotational constants (GHz): 2.3471900 0.7836400 0.6655900 Vibrational harmonic frequencies (cm-1): i358.6594 35.5156 63.5353 79.4453 116.9506 143.9517 168.6619 251.5920 281.3914 299.8388 344.0253 451.6752 524.8160 622.6749 667.2935 767.5439 782.0693 805.3458 917.3932 959.4894 1146.9311 1155.4533 1240.7539 1259.7872 1352.8518 1426.0557 1464.0318 1603.3506 1802.7981 1952.1139 2950.5543 3028.5347 3152.2281 Zero-point correction (Hartree): 0.072488 2-ONO2-2-ONO-1-ethoxyl_ts1.pptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53444777 Electronic state : 2-A Cartesian coordinates (Angs): C -0.527119 1.623078 -0.391477 C -0.123509 0.422936 0.846767 O -1.259634 0.992416 -1.236650 H -1.018558 2.359348 0.259902 H 0.478689 1.915153 -0.718116 O -1.193204 -0.088605 1.343559 O 0.648769 -0.600595 0.183919 H 0.500201 1.020501 1.513050 N 1.977177 -0.310845 -0.068778 O 2.545415 -1.186051 -0.635108 O 2.399542 0.749397 0.305450 N -2.435543 -0.431967 0.043343 O -2.246888 -1.412988 -0.412237 Rotational constants (GHz): 2.3960400 0.9152700 0.8323200 Vibrational harmonic frequencies (cm-1): i360.4240 42.3975 66.1075 80.6572 156.8054 200.1108 242.4230 267.2877 282.9948 337.0607 417.9779 437.5236 553.6647 593.2781 655.7601 787.5295 802.6492 818.1680 928.7312 973.5034 1047.2001 1212.6768 1243.9852 1295.3917 1361.9956 1375.7367 1422.2005 1546.2265 1761.3141 2108.6719 2974.7362 3058.2295 3104.8444 Zero-point correction (Hartree): 0.073261 2-ONO2-2-ONO-1-ethoxyl_ts1.pptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -637.69313369 E(CCSD/Aug-CC-pVTZ) (Hartree): -637.57632784 T1 diagnostic: 0.047377 E(MP2/Aug-CC-pVTZ) (Hartree): -637.54044100 E(MP3/Aug-CC-pVTZ) (Hartree): -637.52081209 E(PMP2/Aug-CC-pVTZ) (Hartree): -637.58423839 E(PMP3/Aug-CC-pVTZ) (Hartree): -637.55768352 E(PUHF/Aug-CC-pVTZ) (Hartree): -635.45752197 E(UHF/Aug-CC-pVTZ) (Hartree): -635.41023439 E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53714662 Electronic state : 2-A Cartesian coordinates (Angs): C -0.484001 1.656856 -0.046165 C -0.053522 0.058254 0.837269 O -1.293084 1.315674 -0.956783 H -0.883687 2.146368 0.854681 H 0.528818 1.972960 -0.327999 O -1.142759 -0.570259 1.076023 O 0.779714 -0.676206 -0.050543 H 0.491030 0.482027 1.679114 N 2.110462 -0.277898 -0.118419 O 2.739623 -0.908826 -0.900874 O 2.460738 0.617932 0.597937 N -2.101648 -0.731776 -0.434498 O -3.165823 -0.756353 -0.151011 Rotational constants (GHz): 2.7157100 0.8021100 0.7411100 Vibrational harmonic frequencies (cm-1): i405.1351 64.9275 66.4961 79.9066 141.0304 153.8847 237.8292 263.6943 292.3955 333.3593 384.1410 459.4875 526.1225 586.0316 665.2762 766.3744 801.3427 812.9773 929.4755 958.3093 1073.3037 1179.1966 1240.2824 1277.4289 1370.3552 1412.0400 1428.3236 1565.1894 1770.2323 2086.8669 2960.7972 3049.8628 3128.9369 Zero-point correction (Hartree): 0.073051 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52825371 Electronic state : 2-A Cartesian coordinates (Angs): C 1.372367 -2.072433 0.558370 C 0.292353 -0.308829 0.416829 O 1.480186 -2.472595 -0.598177 H 2.202896 -1.532497 1.045509 H 0.620444 -2.506436 1.238585 O 0.941130 0.508494 -0.418822 O -0.892768 -0.789297 -0.076904 H 0.297196 -0.022945 1.465187 N -1.972024 0.169351 -0.003127 O -1.720076 1.203884 0.535198 O -2.964677 -0.232077 -0.493626 N 1.426568 1.738207 0.306859 O 1.994871 2.406159 -0.413494 Rotational constants (GHz): 1.3886700 1.1051600 0.6667000 Vibrational harmonic frequencies (cm-1): i390.9418 34.4361 61.9530 73.5633 82.9788 120.5324 149.9649 205.6837 269.7094 285.5850 357.4742 469.5776 538.3749 641.5017 666.3248 710.0415 757.5027 794.9999 821.6315 910.2598 1140.5680 1161.8135 1239.2768 1252.0208 1360.2918 1437.8489 1475.6780 1624.9796 1810.0543 1933.7472 2925.7486 2995.8473 3152.3077 Zero-point correction (Hartree): 0.071676 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53461151 Electronic state : 2-A Cartesian coordinates (Angs): C -1.247928 1.746123 0.285904 C -0.004843 0.372477 0.742617 O -1.979889 1.236058 -0.603970 H -1.646105 1.833833 1.307384 H -0.511730 2.508466 -0.000603 O -0.635938 -0.727066 0.867837 O 0.869780 0.477053 -0.372946 H 0.399626 0.828918 1.644540 N 2.124907 -0.127780 -0.159637 O 2.356320 -0.525025 0.943136 O 2.798405 -0.143398 -1.134676 N -1.722836 -1.004336 -0.564013 O -2.601135 -1.562375 -0.206493 Rotational constants (GHz): 2.3447800 0.8389300 0.7503200 Vibrational harmonic frequencies (cm-1): i404.4897 43.3152 63.7443 86.2239 107.8551 144.6521 210.4738 258.6722 264.5186 315.1307 388.9226 481.1189 512.5623 607.5268 714.4849 740.8776 746.0824 806.8539 862.7878 920.5461 1063.2842 1171.1895 1246.4005 1303.8927 1360.5144 1424.6737 1436.3822 1567.4119 1780.4155 2091.9135 2963.8873 3051.1588 3126.0575 Zero-point correction (Hartree): 0.072590 2-ONO2-2-ONO-1-ethoxyl_ts1.ptmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52591945 Electronic state : 2-A Cartesian coordinates (Angs): C 2.368636 -0.721562 0.597248 C 0.527255 0.067517 0.249652 O 2.664161 -1.335696 -0.430338 H 2.786673 0.281138 0.788555 H 2.004532 -1.264316 1.485896 O 0.600841 0.870192 -0.779349 O -0.191826 -1.108136 0.038846 H 0.373104 0.510960 1.232868 N -1.597165 -0.912606 0.028897 O -1.986246 0.195760 0.265804 O -2.198619 -1.898661 -0.212967 N -0.015661 2.354044 -0.558433 O -0.294545 2.564845 0.507758 Rotational constants (GHz): 1.4294200 1.2255900 0.7206100 Vibrational harmonic frequencies (cm-1): i439.5821 57.5341 76.7133 80.4184 85.4622 119.4240 156.5938 225.4943 257.6320 281.9501 299.4006 477.4031 526.7752 665.7992 690.3995 722.2162 750.4861 803.9544 833.1365 899.4935 1114.2970 1155.6290 1232.5161 1253.3075 1367.2047 1438.6548 1467.2164 1607.3338 1790.4528 1979.0736 2929.4761 2999.4025 3120.5357 Zero-point correction (Hartree): 0.071683 2-ONO2-2-ONO-1-ethoxyl_ts1.pttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53268105 Electronic state : 2-A Cartesian coordinates (Angs): C 1.369215 -1.631896 -0.224121 C 0.092155 -0.696362 0.624795 O 2.013860 -0.766219 -0.910425 H 1.861314 -2.053808 0.662772 H 0.729879 -2.334211 -0.774192 O 0.598541 0.277237 1.276228 O -0.713608 -0.322164 -0.513266 H -0.381693 -1.492876 1.200413 N -2.002776 0.088350 -0.164604 O -2.601759 0.558278 -1.076013 O -2.349387 -0.088294 0.966627 N 2.024849 1.040456 0.333948 O 1.660825 1.834763 -0.327957 Rotational constants (GHz): 2.2522200 0.9218700 0.8482000 Vibrational harmonic frequencies (cm-1): i360.3801 38.0185 62.3205 86.4447 116.0482 181.2369 233.3886 267.0994 288.3053 315.1138 405.5199 466.0189 542.2788 611.9206 702.7444 749.9472 786.8315 815.6733 887.2773 942.0594 1040.8439 1206.7332 1243.0009 1314.3729 1357.8991 1385.9756 1432.4361 1539.9649 1769.0229 2114.2705 2973.0936 3055.4583 3098.1223 Zero-point correction (Hartree): 0.072968 2-ONO2-2-ONO-1-ethoxyl_ts1.tmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52906419 Electronic state : 2-A Cartesian coordinates (Angs): C 1.065764 -1.166352 -0.829746 C 0.141446 -0.929442 0.638506 O 2.288324 -0.969796 -0.474538 H 0.777616 -2.181977 -1.124526 H 0.599660 -0.384423 -1.449107 O 0.494378 0.131528 1.282968 O -1.250646 -1.004122 0.254698 H 0.285583 -1.892466 1.134822 N -1.842882 0.171237 -0.194321 O -1.148955 0.964249 -0.764993 O -3.008198 0.218763 0.025501 N 1.874127 1.063612 0.515110 O 1.484494 1.708089 -0.281045 Rotational constants (GHz): 2.4207800 1.0332300 0.8857400 Vibrational harmonic frequencies (cm-1): i353.8797 52.3208 79.7318 102.9725 162.6550 226.7896 249.0109 259.1860 289.0414 312.1137 390.6726 492.9521 542.8680 609.2448 650.8262 759.5337 817.0578 869.3514 905.0149 923.4499 1059.3709 1226.9828 1234.0771 1304.5945 1353.7476 1358.9469 1430.2617 1543.0023 1768.2511 2129.2205 2960.6282 3052.6829 3078.9892 Zero-point correction (Hartree): 0.073347 2-ONO2-2-ONO-1-ethoxyl_ts1.tmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53037495 Electronic state : 2-A Cartesian coordinates (Angs): C 0.621358 1.904384 0.195080 C 0.125655 0.110615 -0.687886 O 1.844153 1.880697 0.003486 H -0.037559 2.502808 -0.456491 H 0.201970 1.622739 1.168941 O 0.691033 -0.809905 0.084793 O -1.212276 -0.071046 -0.963720 H 0.626655 0.350164 -1.621184 N -2.086245 -0.208477 0.159438 O -1.647313 0.076428 1.225588 O -3.157903 -0.583692 -0.168841 N 2.180991 -0.974213 -0.342806 O 2.740261 -1.528340 0.462337 Rotational constants (GHz): 2.1801100 0.8470800 0.7039200 Vibrational harmonic frequencies (cm-1): i311.8595 48.2484 54.9536 83.9152 106.1214 129.5270 178.3402 220.0351 276.5693 306.8581 345.2692 460.1768 551.4767 599.3451 621.2668 731.5360 781.9134 824.8162 869.9585 963.9248 1125.5078 1151.5881 1242.6510 1253.1082 1365.0839 1434.9187 1473.6169 1617.2849 1812.1808 1971.0243 2949.8673 3055.4685 3162.9100 Zero-point correction (Hartree): 0.072376 2-ONO2-2-ONO-1-ethoxyl_ts1.tmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.51708397 Electronic state : 2-A Cartesian coordinates (Angs): C 1.564034 -1.207585 -0.453214 C 0.602954 -0.038633 0.923080 O 2.738827 -0.964541 -0.144817 H 1.062349 -2.117587 -0.090414 H 1.117137 -0.753632 -1.347873 O 0.995552 1.254800 0.719199 O -0.745466 -0.238631 1.128218 H 1.151789 -0.436337 1.766126 N -1.617579 -0.554436 0.014083 O -1.179890 -1.282915 -0.809975 O -2.682757 -0.068031 0.147109 N 0.529841 1.982418 -0.416226 O -0.216145 1.397941 -1.081239 Rotational constants (GHz): 1.9495200 1.1499400 0.9332900 Vibrational harmonic frequencies (cm-1): i456.6849 48.2966 82.0219 102.4414 158.3939 191.3054 211.5050 212.8097 264.0734 310.0006 425.2039 464.6833 561.1894 597.4577 640.3100 715.4630 803.0156 841.0831 911.4996 955.4549 1098.9753 1106.1567 1155.7890 1241.3109 1367.8697 1424.0653 1455.7374 1595.0343 1815.4544 1829.3208 2965.1841 3052.2415 3210.7724 Zero-point correction (Hartree): 0.072478 2-ONO2-2-ONO-1-ethoxyl_ts1.tmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53393983 Electronic state : 2-A Cartesian coordinates (Angs): C -0.878118 1.565994 -0.608904 C -0.038898 0.710856 0.845506 O -2.102908 1.291847 -0.453219 H -0.531608 2.587617 -0.406929 H -0.314212 1.033738 -1.387534 O -0.576016 -0.430706 1.070212 O 1.363179 0.760710 0.581741 H -0.187349 1.497839 1.584294 N 1.899242 -0.248064 -0.221838 O 1.170223 -0.783193 -1.004969 O 3.057452 -0.419567 -0.030045 N -1.589018 -1.015268 -0.293587 O -2.366468 -1.661213 0.136096 Rotational constants (GHz): 2.3032900 0.9619500 0.8168400 Vibrational harmonic frequencies (cm-1): i403.3764 50.6038 71.4855 109.2974 130.7054 196.9331 235.8701 271.0628 274.2162 314.1483 380.8953 441.6632 523.0080 640.1149 648.7853 743.3939 792.4676 859.6426 899.7644 930.8453 1047.3379 1177.8254 1238.0650 1316.1621 1355.6548 1411.1115 1435.6758 1563.8601 1774.4573 2124.8333 2976.5602 3055.0916 3117.2586 Zero-point correction (Hartree): 0.073149 2-ONO2-2-ONO-1-ethoxyl_ts1.tmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52697865 Electronic state : 2-A Cartesian coordinates (Angs): C 1.170988 -1.315399 -0.746333 C 0.170336 -0.774245 0.831878 O 2.368827 -1.060608 -0.465803 H 0.812351 -2.353042 -0.708069 H 0.633193 -0.685204 -1.469988 O 0.509988 0.337508 1.376922 O -1.195227 -0.944548 0.442558 H 0.394608 -1.680043 1.391603 N -1.810598 0.102399 -0.230876 O -2.993929 0.022291 -0.226752 O -1.109278 0.928251 -0.744927 N 1.415676 1.589476 0.493799 O 1.529165 1.393737 -0.577908 Rotational constants (GHz): 2.2274300 1.0420700 0.9018500 Vibrational harmonic frequencies (cm-1): i432.3596 59.2289 111.9840 114.9378 135.5897 185.5473 204.9383 213.1238 242.9501 293.3375 356.2095 470.6090 563.9338 645.3179 650.6953 738.0581 789.2694 840.9735 907.6684 924.9521 1028.8096 1168.9774 1238.3419 1302.5660 1348.6438 1425.3377 1427.1776 1586.4269 1770.4176 2141.3314 2966.5377 3035.0820 3129.9665 Zero-point correction (Hartree): 0.072945 2-ONO2-2-ONO-1-ethoxyl_ts1.tmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52485057 Electronic state : 2-A Cartesian coordinates (Angs): C -2.142033 -0.265618 0.553629 C -0.665913 0.260930 -0.742301 O -3.151988 0.226936 0.030398 H -1.930355 -1.342641 0.434071 H -1.667933 0.213898 1.420018 O -0.132203 1.405497 -0.268946 O 0.186737 -0.792159 -1.002486 H -1.300976 0.388818 -1.610647 N 0.858695 -1.373958 0.113893 O 1.620715 -2.211006 -0.219296 O 0.573505 -0.954790 1.191988 N 1.357531 1.395869 -0.072412 O 1.682405 2.402358 0.343120 Rotational constants (GHz): 1.4738500 1.2179000 0.7873700 Vibrational harmonic frequencies (cm-1): i389.2233 53.9417 64.2687 89.7657 112.8942 156.7403 180.3466 248.6046 253.3614 298.4874 417.7528 459.9294 486.3973 617.3666 646.4530 709.9649 798.4996 856.4524 875.2374 956.3401 1111.7410 1160.2306 1197.6031 1252.4523 1357.9979 1424.7349 1458.7780 1593.2990 1809.2660 1922.2345 2936.0095 3047.3017 3189.6154 Zero-point correction (Hartree): 0.072318 2-ONO2-2-ONO-1-ethoxyl_ts1.tpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53489681 Electronic state : 2-A Cartesian coordinates (Angs): C -0.421315 1.527531 -0.364011 C -0.056099 -0.010259 0.708839 O -1.667127 1.695709 -0.254883 H 0.255026 2.225718 0.141665 H -0.027057 1.100434 -1.300754 O -1.134637 -0.704466 0.880820 O 0.902553 -0.770957 -0.015034 H 0.361707 0.476348 1.585718 N 2.182794 -0.231237 -0.083006 O 2.373312 0.809509 0.480499 O 2.934158 -0.902107 -0.709469 N -2.145239 -0.647120 -0.496050 O -3.156767 -0.972392 -0.187209 Rotational constants (GHz): 2.7437100 0.7896900 0.6812700 Vibrational harmonic frequencies (cm-1): i408.9298 15.9131 66.5638 70.1834 99.9157 153.6869 229.5761 275.8405 305.4184 317.3272 375.2608 464.1320 488.0175 618.7463 693.7950 744.1679 803.7954 812.0276 937.3685 968.6488 1070.9301 1164.1147 1241.5924 1288.0279 1357.5700 1414.4203 1423.9672 1567.6351 1771.3209 2077.4453 2948.9123 3059.5820 3153.6104 Zero-point correction (Hartree): 0.072855 2-ONO2-2-ONO-1-ethoxyl_ts1.tptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53022976 Electronic state : 2-A Cartesian coordinates (Angs): C -0.654898 1.767366 -0.340179 C -0.170483 -0.230199 -0.149727 O -1.827666 1.789038 0.045767 H 0.161513 2.110737 0.316414 H -0.417969 1.730598 -1.415794 O -1.070142 -0.837953 -0.890513 O 1.085828 -0.417921 -0.692566 H -0.234714 -0.293322 0.932746 N 2.169191 -0.147711 0.177275 O 3.212365 -0.281245 -0.363298 O 1.905132 0.170734 1.296550 N -2.436651 -1.119141 -0.143540 O -2.391057 -0.910534 0.962800 Rotational constants (GHz): 2.3694800 0.8028400 0.7181900 Vibrational harmonic frequencies (cm-1): i330.4911 53.6837 59.2300 77.6803 117.8408 128.5062 164.6456 220.2176 241.8604 330.9706 380.1861 381.2571 488.4624 636.9481 652.2716 781.2811 794.2038 797.8287 916.0529 923.6609 1137.6638 1167.8507 1237.5174 1247.9197 1359.8469 1434.8118 1474.2648 1619.5828 1797.9566 1936.9922 2942.4414 3015.3307 3157.8356 Zero-point correction (Hartree): 0.072165 2-ONO2-2-ONO-1-ethoxyl_ts1.tptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53231278 Electronic state : 2-A Cartesian coordinates (Angs): C -0.533450 1.688858 -0.533448 C -0.067971 -0.240788 0.111229 O -1.660098 1.821097 -0.045866 H 0.342146 2.168199 -0.067985 H -0.404978 1.372902 -1.581197 O -1.074205 -0.945486 -0.346631 O 1.105955 -0.662476 -0.483835 H -0.014382 0.000882 1.168724 N 2.291804 -0.187893 0.114212 O 3.257421 -0.546572 -0.468462 O 2.178432 0.489346 1.091004 N -2.363912 -0.646867 0.579422 O -3.283693 -0.954295 0.023581 Rotational constants (GHz): 2.7174700 0.7258100 0.6308000 Vibrational harmonic frequencies (cm-1): i242.2342 45.3651 59.1524 82.7951 102.7220 123.6390 185.5860 221.6651 250.4255 308.4716 366.5824 388.0108 499.3849 602.5301 639.6502 739.6916 782.8716 795.1684 925.4998 925.8702 1133.9019 1153.9079 1246.3733 1274.0793 1354.9271 1426.8539 1481.6247 1631.2949 1792.9424 2003.5219 2950.7231 3023.9984 3159.7254 Zero-point correction (Hartree): 0.072170 2-ONO2-2-ONO-1-ethoxyl_ts1.tptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52967467 Electronic state : 2-A Cartesian coordinates (Angs): C -0.661900 1.531598 -0.440163 C -0.179253 0.131428 0.840203 O -1.915505 1.567362 -0.407857 H -0.085711 2.330040 0.043830 H -0.157955 1.066694 -1.304050 O -1.213455 -0.563263 1.228265 O 0.756659 -0.707214 0.189793 H 0.262310 0.767862 1.600186 N 1.999547 -0.128729 -0.073067 O 2.734261 -0.861206 -0.645894 O 2.168968 0.995537 0.302056 N -2.195548 -1.136529 0.035904 O -1.730893 -1.091958 -0.976371 Rotational constants (GHz): 2.3091200 0.9547900 0.8200100 Vibrational harmonic frequencies (cm-1): i423.7895 60.3756 84.0663 91.5242 110.7492 119.5778 171.3629 222.8038 300.8770 301.2447 378.9815 429.7400 531.5232 616.8319 724.8478 732.4468 806.9736 824.6053 935.8019 956.3908 1078.2329 1155.5787 1244.6071 1263.5008 1339.9518 1411.0519 1428.4068 1575.5848 1778.8602 2018.3922 2944.4265 3040.0889 3166.7219 Zero-point correction (Hartree): 0.072551 2-ONO2-2-ONO-1-ethoxyl_ts1.ttmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53099976 Electronic state : 2-A Cartesian coordinates (Angs): C 1.396207 1.837277 -0.115949 C 0.168667 0.205775 -0.061222 O 2.504808 1.314886 -0.279427 H 0.864855 2.311874 -0.955779 H 1.064379 2.144565 0.888322 O 0.629657 -0.542974 0.930501 O -1.040602 0.786663 0.211238 H 0.320874 -0.142419 -1.077046 N -2.183236 -0.061349 -0.102933 O -1.932175 -1.115969 -0.591039 O -3.204992 0.451901 0.179652 N 1.749691 -1.536388 0.547293 O 1.967736 -1.568028 -0.563800 Rotational constants (GHz): 2.2642700 0.8717200 0.6884300 Vibrational harmonic frequencies (cm-1): i367.0697 52.8702 57.4355 71.8768 109.4838 114.6392 164.5722 256.6886 268.2280 284.5568 325.4182 431.9672 504.2706 634.8269 650.9840 722.9879 784.9899 808.7719 824.7326 911.0590 1150.6150 1176.1345 1207.5530 1237.4262 1373.4502 1443.3736 1469.2043 1612.1885 1820.2057 1916.1144 2949.5822 3024.8917 3178.4138 Zero-point correction (Hartree): 0.071852 2-ONO2-2-ONO-1-ethoxyl_ts1.ttmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.52789948 Electronic state : 2-A Cartesian coordinates (Angs): C 1.558150 -1.423835 -0.518706 C 0.149814 -0.456405 0.513884 O 2.611344 -1.093127 0.062334 H 1.122778 -2.418561 -0.348595 H 1.295203 -0.968086 -1.484087 O 0.609551 0.604165 1.127808 O -0.755227 -0.230689 -0.528088 H -0.119133 -1.266650 1.181607 N -2.115308 -0.065292 -0.095174 O -2.333093 -0.240105 1.061402 O -2.835090 0.218552 -0.988504 N 1.598299 1.589535 0.285102 O 1.586570 1.399333 -0.816139 Rotational constants (GHz): 2.4075100 0.8545400 0.7893800 Vibrational harmonic frequencies (cm-1): i437.9949 48.7230 62.4133 78.8624 103.7585 120.0415 167.2701 230.2784 256.9566 278.5923 329.8651 477.2821 538.3323 651.3818 669.7810 708.7005 792.8225 805.8541 839.6678 913.4450 1085.2743 1152.2743 1232.2355 1249.8518 1349.3219 1422.0104 1444.6930 1598.2303 1802.9784 2002.0654 2968.1770 3039.3083 3181.6139 Zero-point correction (Hartree): 0.071995 2-ONO2-2-ONO-1-ethoxyl_ts1.tttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53359825 Electronic state : 2-A Cartesian coordinates (Angs): C -1.202818 1.997690 -0.051875 C -0.084855 0.301609 0.187241 O -2.303933 1.613678 0.356778 H -0.552792 2.625136 0.578001 H -0.978175 2.017568 -1.130018 O -0.709121 -0.627093 -0.534777 O 1.113656 0.684517 -0.334998 H -0.156673 0.220079 1.266670 N 2.235003 -0.173740 0.059960 O 3.242277 0.156290 -0.451976 O 1.976918 -1.046585 0.822963 N -1.831838 -1.245929 0.302785 O -2.495855 -1.870918 -0.366249 Rotational constants (GHz): 2.0965000 0.8306000 0.6395900 Vibrational harmonic frequencies (cm-1): i338.3387 45.1642 64.0117 68.8644 108.4069 123.0411 166.6495 242.6315 265.4879 303.5392 337.1290 426.6239 493.0851 616.0227 647.4147 704.4221 751.9849 785.7882 813.1786 927.4237 1152.8373 1175.3587 1238.2091 1259.6360 1364.4136 1440.3191 1474.3302 1619.2664 1824.7618 1948.7204 2952.0425 3026.5402 3172.4561 Zero-point correction (Hartree): 0.071853 2-ONO2-2-ONO-1-ethoxyl_ts1.tttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53383271 Electronic state : 2-A Cartesian coordinates (Angs): C -1.140269 1.698059 -0.147368 C -0.003055 0.282957 0.493236 O -2.271511 1.413676 0.317430 H -0.567822 2.529838 0.282504 H -0.928259 1.491323 -1.208083 O -0.640130 -0.834776 0.468728 O 1.035153 0.437428 -0.457094 H 0.248277 0.688578 1.468948 N 2.266761 -0.133231 -0.057271 O 3.097774 -0.057324 -0.898309 O 2.317765 -0.596587 1.040901 N -2.036694 -0.818985 -0.587249 O -2.726892 -1.603707 -0.235025 Rotational constants (GHz): 2.5443100 0.7624400 0.6660700 Vibrational harmonic frequencies (cm-1): i434.0665 38.5947 58.7008 80.9462 112.3851 171.4275 185.8998 259.7843 281.1217 299.9840 369.7908 452.5375 504.9510 659.9082 690.2790 713.0564 757.1263 806.8244 860.2047 932.4090 1056.4662 1166.1489 1232.7858 1308.3828 1354.6946 1424.6657 1433.3316 1575.5388 1786.1702 2097.7529 2960.0947 3046.6998 3155.4164 Zero-point correction (Hartree): 0.072523 2-ONO2-2-ONO-1-ethoxyl_ts1.ttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -638.53064309 Electronic state : 2-A Cartesian coordinates (Angs): C -1.802523 -1.744546 -0.030589 C -0.410947 -0.272448 -0.042608 O -2.826577 -1.146627 -0.384794 H -1.240791 -2.366345 -0.745539 H -1.620223 -1.964646 1.032554 O -0.689867 0.531049 0.942930 O 0.740628 -1.043344 0.132713 H -0.563669 0.078328 -1.060215 N 1.945545 -0.316658 -0.092306 O 2.914645 -0.956894 0.118529 O 1.823709 0.815340 -0.458491 N -0.864723 2.108909 0.526070 O -0.820068 2.276584 -0.578882 Rotational constants (GHz): 1.7186300 1.0404100 0.7072300 Vibrational harmonic frequencies (cm-1): i420.5375 28.7514 63.1398 82.1502 95.0674 111.5985 151.3321 229.2194 250.4081 279.6385 327.0842 452.4256 524.0052 622.1485 681.0907 714.1252 746.1702 800.0711 836.7451 910.0106 1102.5762 1167.8717 1235.2702 1251.3578 1370.8737 1443.2755 1462.8997 1606.2813 1794.0007 1999.7706 2949.9482 3026.3367 3151.7585 Zero-point correction (Hartree): 0.071688 ################################################################################# 2-ONO2-1-OH-1-ethoxy (alpha -OH) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-1-OH-1-ethoxyl.mttt 7.122e+40 0.02 0.02 6.903e+40 31.8 2-ONO2-1-OH-1-ethoxyl.mmpt 5.644e+40 0.00 0.00 5.644e+40 26 2-ONO2-1-OH-1-ethoxyl.tmpt 9.276e+40 0.75 0.75 2.633e+40 12.1 2-ONO2-1-OH-1-ethoxyl.mppt 8.851e+40 1.20 1.20 1.175e+40 5.41 2-ONO2-1-OH-1-ethoxyl.tttp 3.960e+40 0.79 0.79 1.040e+40 4.79 2-ONO2-1-OH-1-ethoxyl.ttmp 3.861e+40 0.80 0.80 9.994e+39 4.6 2-ONO2-1-OH-1-ethoxyl.tttt 6.886e+40 1.34 1.34 7.199e+39 3.32 2-ONO2-1-OH-1-ethoxyl.tmtp 6.665e+40 1.44 1.44 5.904e+39 2.72 2-ONO2-1-OH-1-ethoxyl.tpmt 9.292e+40 1.74 1.74 4.894e+39 2.25 2-ONO2-1-OH-1-ethoxyl.pppp 6.724e+40 1.76 1.76 3.439e+39 1.58 2-ONO2-1-OH-1-ethoxyl.pmtt 6.838e+40 1.90 1.90 2.783e+39 1.28 2-ONO2-1-OH-1-ethoxyl.ptmp 7.140e+40 1.96 1.96 2.597e+39 1.2 2-ONO2-1-OH-1-ethoxyl.pppt 9.029e+40 2.19 2.19 2.250e+39 1.04 2-ONO2-1-OH-1-ethoxyl.tmtm 6.736e+40 2.04 2.04 2.157e+39 0.994 2-ONO2-1-OH-1-ethoxyl.tpmm 6.536e+40 2.44 2.44 1.053e+39 0.485 2-ONO2-1-OH-1-ethoxyl.ptmt 4.497e+40 2.74 2.74 4.371e+38 0.201 2-ONO2-1-OH-1-ethoxyl.pmtp 4.314e+40 2.83 2.83 3.645e+38 0.168 2-ONO2-1-OH-1-ethoxyl.pmtm 4.632e+40 3.82 3.82 7.270e+37 0.0335 Total 2.171e+41 100 2-ONO2-1-OH-1-ethoxyl.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.61350076 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.53232804 T1 diagnostic: 0.026230 E(MP2/Aug-CC-pVTZ) (Hartree): -508.51605077 E(MP3/Aug-CC-pVTZ) (Hartree): -508.51213528 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.52393690 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.51788123 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.81696561 E(UHF/Aug-CC-pVTZ) (Hartree): -506.80787510 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28792888 Electronic state : 2-A Cartesian coordinates (Angs): C 0.534599 0.945740 0.333732 C 1.497174 -0.014441 -0.391831 O -0.723287 0.965289 -0.313680 H 0.451178 0.654565 1.376386 H 0.916058 1.959510 0.253953 O 2.728724 0.121895 0.251706 O 1.003238 -1.254881 -0.464929 H 1.554583 0.308174 -1.453196 N -1.611034 -0.041696 0.092319 O -1.320989 -0.681422 1.057420 O -2.575074 -0.096402 -0.597162 H 3.263878 -0.653996 0.058371 Rotational constants (GHz): 5.0295000 1.2790200 1.1986900 Vibrational harmonic frequencies (cm-1): 64.4569 75.1560 119.9982 221.4699 264.5106 366.4018 392.8441 451.4765 565.0049 668.9025 691.0247 813.8411 901.3746 908.9906 958.2443 1025.2511 1112.7628 1156.0927 1196.0268 1253.5566 1297.2397 1325.7233 1368.4365 1419.6995 1486.0337 1785.5023 2879.5358 3132.2601 3195.4520 3866.8647 Zero-point correction (Hartree): 0.079654 2-ONO2-1-OH-1-ethoxyl.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28596344 Electronic state : 2-A Cartesian coordinates (Angs): C 0.405508 0.512422 0.046193 C 1.732439 -0.198041 -0.239611 O -0.610168 -0.438839 -0.262775 H 0.361922 0.804783 1.093066 H 0.324702 1.389765 -0.590757 O 2.701597 0.808699 -0.268880 O 1.963699 -1.193249 0.631839 H 1.651362 -0.716240 -1.217311 N -1.894448 0.014668 -0.009236 O -2.006060 1.125106 0.426473 O -2.732321 -0.785952 -0.270200 H 3.561497 0.406605 -0.111490 Rotational constants (GHz): 5.6276200 1.0348200 0.9269000 Vibrational harmonic frequencies (cm-1): 58.8061 73.6394 156.9243 166.2632 232.9288 284.4571 373.0133 435.8177 567.4402 658.3171 750.0301 818.6254 910.6874 950.6125 988.8130 1044.2295 1111.5912 1162.5497 1190.9104 1246.1755 1291.6730 1342.7778 1368.1707 1423.0882 1511.9634 1770.0090 2895.7161 3110.3438 3175.0445 3867.0395 Zero-point correction (Hartree): 0.079594 2-ONO2-1-OH-1-ethoxyl.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.61338391 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.53250202 T1 diagnostic: 0.025326 E(MP2/Aug-CC-pVTZ) (Hartree): -508.51706092 E(MP3/Aug-CC-pVTZ) (Hartree): -508.51312985 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.52415086 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.51826172 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.81737962 E(UHF/Aug-CC-pVTZ) (Hartree): -506.80915318 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28775839 Electronic state : 2-A Cartesian coordinates (Angs): C -0.461711 -0.072626 0.926677 C -1.416734 0.002625 -0.278918 O 0.769165 0.593604 0.689321 H -0.903707 0.472943 1.756317 H -0.309503 -1.114140 1.194132 O -2.526420 -0.765210 0.088216 O -1.674616 1.266155 -0.631317 H -0.901463 -0.428507 -1.162057 N 1.679481 -0.119048 -0.082109 O 2.703961 0.457714 -0.240345 O 1.340039 -1.197114 -0.484292 H -3.268052 -0.518145 -0.472831 Rotational constants (GHz): 4.7993200 1.2127400 1.1241100 Vibrational harmonic frequencies (cm-1): 59.4073 80.1957 122.5171 184.9732 256.3770 355.6817 403.3016 411.0342 569.2370 669.2485 709.3976 818.6757 892.9221 927.8368 954.9321 1024.7085 1104.6469 1158.9213 1191.7793 1258.1480 1303.4381 1329.1143 1370.2977 1417.9765 1479.3616 1772.1020 2893.0236 3125.1914 3189.9070 3868.0338 Zero-point correction (Hartree): 0.079513 2-ONO2-1-OH-1-ethoxyl.pmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28212134 Electronic state : 2-A Cartesian coordinates (Angs): C -0.564560 -0.571051 0.953905 C -1.666571 0.161493 0.161604 O 0.510453 -0.961920 0.103093 H -0.197634 0.045400 1.769863 H -0.963936 -1.506943 1.333965 O -1.195089 1.286289 -0.518153 O -2.287249 -0.689663 -0.666651 H -2.441551 0.436902 0.907966 N 1.526864 -0.028525 -0.049341 O 2.375551 -0.389956 -0.790981 O 1.451560 0.996489 0.576293 H -0.539941 1.751755 0.011726 Rotational constants (GHz): 4.1854700 1.4222400 1.3001400 Vibrational harmonic frequencies (cm-1): 56.1184 76.8873 151.8577 241.5533 287.6394 322.1983 446.7317 534.9038 577.4945 682.3885 710.3316 814.9699 843.7599 921.9114 949.0154 1038.8564 1071.7251 1151.4808 1186.7295 1277.5907 1287.9489 1354.2853 1377.4935 1417.4837 1484.8988 1773.1835 2882.6379 3124.1351 3186.2879 3857.2497 Zero-point correction (Hartree): 0.079940 2-ONO2-1-OH-1-ethoxyl.pmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28410493 Electronic state : 2-A Cartesian coordinates (Angs): C 0.510214 -0.826197 -0.890364 C 1.613994 -0.266514 0.064968 O -0.786152 -0.980500 -0.309425 H 0.463069 -0.189438 -1.770915 H 0.749182 -1.848040 -1.167881 O 1.988786 1.037719 -0.227692 O 1.224616 -0.502929 1.334384 H 2.513003 -0.875954 -0.114499 N -1.438940 0.194973 -0.003935 O -2.531561 0.032373 0.424453 O -0.848107 1.225219 -0.203279 H 1.221424 1.609823 -0.114306 Rotational constants (GHz): 4.0271400 1.5258200 1.4026300 Vibrational harmonic frequencies (cm-1): 45.0649 82.0731 176.1841 259.3035 306.3206 352.0368 408.5028 525.9915 556.5241 649.1744 710.9558 819.7136 838.8458 936.9298 988.5611 1037.3148 1060.6975 1140.2936 1174.4806 1259.4822 1338.0346 1370.4778 1402.1261 1426.9837 1483.3994 1770.1568 2984.8602 3117.9050 3186.7829 3853.8989 Zero-point correction (Hartree): 0.080335 2-ONO2-1-OH-1-ethoxyl.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28479333 Electronic state : 2-A Cartesian coordinates (Angs): C -0.552091 -0.660758 0.909059 C -1.652397 0.164060 0.219545 O 0.472919 -0.955633 -0.026611 H -0.153790 -0.115244 1.758711 H -0.954685 -1.621792 1.215741 O -1.065269 1.336145 -0.262381 O -2.318025 -0.557705 -0.694914 H -2.414330 0.386693 0.996901 N 1.531834 -0.035660 -0.063493 O 2.210766 -0.174440 -1.027049 O 1.649011 0.719850 0.851966 H -1.568319 1.634424 -1.026612 Rotational constants (GHz): 4.1278200 1.3984500 1.3421600 Vibrational harmonic frequencies (cm-1): 61.0962 78.9741 103.5783 199.5007 257.5580 302.5344 439.2995 520.5961 581.1580 668.1882 715.1786 809.4456 855.0016 906.2917 946.0933 1023.5246 1058.6487 1151.7509 1183.3656 1268.0327 1321.6421 1338.6016 1372.6546 1418.1308 1480.1787 1785.5387 2875.8530 3130.6274 3194.7247 3866.1791 Zero-point correction (Hartree): 0.079540 2-ONO2-1-OH-1-ethoxyl.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28560108 Electronic state : 2-A Cartesian coordinates (Angs): C -0.406243 0.831992 -0.120908 C -1.850776 0.308739 -0.051152 O 0.401178 -0.316331 0.157451 H -0.203147 1.198383 -1.123942 H -0.234497 1.606907 0.621601 O -2.101632 -0.657651 -1.021898 O -2.106719 -0.069697 1.222464 H -2.505817 1.162667 -0.279872 N 1.764353 -0.092403 0.020612 O 2.106195 1.017612 -0.269994 O 2.418498 -1.062899 0.221052 H -1.605047 -1.453793 -0.802313 Rotational constants (GHz): 4.7764300 1.1236200 1.0878400 Vibrational harmonic frequencies (cm-1): 64.1005 74.8224 156.3981 169.3084 271.3670 281.3452 382.2086 550.6576 564.1101 639.7582 775.6334 818.8945 898.6695 940.3115 956.4928 1040.1073 1097.0263 1138.5405 1204.5203 1246.7341 1302.6591 1356.2987 1402.8266 1420.7196 1507.4347 1773.6819 3000.7459 3112.3945 3180.2428 3845.8124 Zero-point correction (Hartree): 0.080132 2-ONO2-1-OH-1-ethoxyl.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28446179 Electronic state : 2-A Cartesian coordinates (Angs): C 0.383155 0.808763 -0.099597 C 1.825396 0.305320 -0.095457 O -0.425789 -0.367297 -0.045774 H 0.209275 1.429820 0.775557 H 0.183360 1.363053 -1.013303 O 2.107151 -0.224822 1.163356 O 2.080533 -0.507497 -1.136530 H 2.460786 1.193941 -0.301987 N -1.782535 -0.102518 0.018612 O -2.116792 1.049130 0.017782 O -2.449489 -1.084127 0.065099 H 2.808115 -0.876789 1.068310 Rotational constants (GHz): 4.8508900 1.1076600 1.0758100 Vibrational harmonic frequencies (cm-1): 59.2069 76.5800 146.0250 171.6033 193.2838 273.4259 384.7670 525.2954 577.6874 649.6714 781.6388 818.9695 898.3490 950.8216 961.6998 1034.9478 1081.4239 1172.6174 1182.5636 1264.7762 1327.1582 1344.0604 1366.6473 1425.2100 1503.6378 1768.3298 2871.5544 3112.2187 3177.8597 3869.6433 Zero-point correction (Hartree): 0.079671 2-ONO2-1-OH-1-ethoxyl.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28512451 Electronic state : 2-A Cartesian coordinates (Angs): C 0.560020 -0.045220 1.125985 C 1.671619 0.272989 0.091530 O -0.480209 -0.795322 0.507822 H 0.979864 -0.729209 1.858654 H 0.175690 0.854567 1.594178 O 2.155320 -0.892598 -0.498548 O 1.159131 1.181051 -0.764414 H 2.509596 0.712207 0.649137 N -1.522613 -0.037691 -0.049953 O -1.529930 1.135699 0.163479 O -2.285002 -0.708813 -0.664021 H 1.448816 -1.300482 -1.011925 Rotational constants (GHz): 4.0129300 1.4562300 1.3375900 Vibrational harmonic frequencies (cm-1): 56.3478 72.2153 97.1008 240.1563 282.2418 298.8480 442.8107 533.3043 568.8878 674.8126 702.2737 812.3339 846.2876 895.1681 924.6974 1030.8306 1087.9482 1142.7467 1187.4840 1254.8238 1321.0121 1361.3542 1408.6891 1415.3481 1476.7074 1785.3091 3017.3526 3127.4490 3199.4045 3841.7275 Zero-point correction (Hartree): 0.079977 2-ONO2-1-OH-1-ethoxyl.ptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28410027 Electronic state : 2-A Cartesian coordinates (Angs): C 0.519453 0.799362 -0.966315 C 1.571552 0.167458 -0.022120 O -0.750570 0.985717 -0.360148 H 0.805687 1.817558 -1.212853 H 0.444899 0.193369 -1.866000 O 1.227339 0.496421 1.288156 O 1.780985 -1.143015 -0.247822 H 2.550758 0.609792 -0.304865 N -1.397588 -0.186920 -0.003801 O -0.868509 -1.218156 -0.309201 O -2.424688 -0.000017 0.561567 H 1.719286 -0.080806 1.880513 Rotational constants (GHz): 3.8209200 1.5994500 1.4995300 Vibrational harmonic frequencies (cm-1): 52.7745 83.3799 144.0610 240.0862 290.2248 326.3390 385.6019 529.3948 580.5015 684.8928 754.1514 821.1618 843.5199 928.6629 970.7781 1037.9056 1110.1202 1177.0691 1188.8768 1267.6754 1339.5692 1349.4137 1372.1544 1419.7421 1487.1119 1771.3943 2876.5831 3120.0682 3183.1953 3866.2312 Zero-point correction (Hartree): 0.080198 2-ONO2-1-OH-1-ethoxyl.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28681034 Electronic state : 2-A Cartesian coordinates (Angs): C 0.487968 -0.394913 0.914916 C 1.433559 -0.070911 -0.255932 O -0.730611 0.336489 0.867190 H 0.307459 -1.465053 0.952383 H 0.947069 -0.046082 1.836485 O 1.482191 1.315002 -0.393601 O 2.607163 -0.686047 -0.055339 H 1.035398 -0.556196 -1.171429 N -1.628024 -0.088061 -0.099942 O -1.305586 -1.021360 -0.783357 O -2.629279 0.547903 -0.117784 H 2.186055 1.542803 -1.008632 Rotational constants (GHz): 4.6942900 1.2519800 1.1828600 Vibrational harmonic frequencies (cm-1): 34.0803 80.0160 135.1433 226.7800 259.0962 329.4059 395.6939 478.3057 570.8602 654.8772 723.1216 820.5562 878.3594 924.8345 971.9435 1025.3650 1111.4484 1159.9800 1191.8115 1264.3199 1320.4495 1345.6722 1365.5138 1412.5181 1478.8733 1770.1332 2885.5978 3123.0005 3189.2336 3867.6310 Zero-point correction (Hartree): 0.079724 2-ONO2-1-OH-1-ethoxyl.tmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28450138 Electronic state : 2-A Cartesian coordinates (Angs): C 0.506629 -0.337804 0.901656 C 1.461375 -0.077823 -0.284996 O -0.683789 0.440977 0.773045 H 0.280764 -1.395084 0.988795 H 0.964079 0.044940 1.810483 O 1.692460 1.289474 -0.463293 O 2.585281 -0.758326 -0.068263 H 1.009400 -0.530360 -1.191183 N -1.649716 -0.098460 -0.081448 O -2.615913 0.584250 -0.168026 O -1.399314 -1.144163 -0.607048 H 0.855943 1.765787 -0.469241 Rotational constants (GHz): 4.6607200 1.2429400 1.1412600 Vibrational harmonic frequencies (cm-1): 68.3816 70.9742 112.9578 207.5794 266.3267 327.6915 400.6121 485.6043 564.7846 645.9568 704.6910 817.5579 863.4243 906.7483 975.6781 1027.8121 1096.8181 1161.1234 1179.2020 1255.7601 1296.2641 1349.4537 1354.9162 1404.4264 1475.4716 1778.7833 2896.4320 3127.4826 3200.8561 3861.3092 Zero-point correction (Hartree): 0.079474 2-ONO2-1-OH-1-ethoxyl.tmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28602358 Electronic state : 2-A Cartesian coordinates (Angs): C -0.554497 -0.945712 -0.446615 C -1.427673 0.100918 0.322995 O 0.669014 -0.395855 -0.905656 H -0.394508 -1.819099 0.179091 H -1.053535 -1.231127 -1.369956 O -1.141528 1.408968 -0.051775 O -2.691394 -0.311894 0.129544 H -1.194467 0.033973 1.392889 N 1.559952 -0.046624 0.105244 O 2.530875 0.498956 -0.301223 O 1.257758 -0.342064 1.226270 H -1.381940 1.546489 -0.974295 Rotational constants (GHz): 4.7067900 1.3095600 1.2692700 Vibrational harmonic frequencies (cm-1): 41.5556 86.2945 134.8319 227.3857 296.7315 302.9999 385.2612 508.7756 563.8499 647.0137 733.6434 819.9219 841.6310 911.2892 948.4453 1034.2628 1105.7258 1162.3232 1195.9914 1247.6858 1317.6527 1359.5419 1404.3294 1418.2753 1482.6973 1780.7196 3027.4107 3116.2966 3180.5794 3848.5955 Zero-point correction (Hartree): 0.080036 2-ONO2-1-OH-1-ethoxyl.tpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28412785 Electronic state : 2-A Cartesian coordinates (Angs): C -0.434541 -0.636779 0.017586 C -1.777566 0.064451 0.284801 O 0.544077 0.371694 0.289582 H -0.306214 -1.486927 0.681849 H -0.381508 -0.944768 -1.024293 O -1.937360 1.199342 -0.511651 O -2.758925 -0.823798 0.100529 H -1.817236 0.324837 1.362567 N 1.850770 -0.009765 0.002501 O 2.015283 -1.126366 -0.392326 O 2.640350 0.854611 0.202050 H -1.205184 1.805314 -0.357424 Rotational constants (GHz): 5.4477200 1.0767200 0.9436700 Vibrational harmonic frequencies (cm-1): 64.5651 74.7255 151.2749 181.2126 291.7786 311.4771 357.6834 497.3778 560.8998 630.5079 751.5832 817.5293 899.5215 938.9224 999.0285 1051.3704 1093.9918 1163.0631 1188.4124 1249.5584 1278.4695 1350.1608 1360.6757 1415.3259 1507.6921 1776.6158 2891.8895 3110.5431 3181.5698 3858.1754 Zero-point correction (Hartree): 0.079749 2-ONO2-1-OH-1-ethoxyl.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28514187 Electronic state : 2-A Cartesian coordinates (Angs): C 0.404383 -0.582931 0.049057 C 1.750922 0.065254 -0.273851 O -0.575877 0.397291 -0.295075 H 0.272447 -1.481510 -0.547742 H 0.355669 -0.814753 1.110749 O 1.929503 1.139404 0.592459 O 2.731413 -0.857713 -0.266122 H 1.721846 0.397434 -1.334712 N -1.873852 0.008380 -0.008460 O -2.025802 -1.075743 0.479287 O -2.682373 0.829214 -0.298699 H 2.820266 1.486604 0.484895 Rotational constants (GHz): 5.5133700 1.0493400 0.9397400 Vibrational harmonic frequencies (cm-1): 60.9350 68.4194 151.4426 164.5750 220.0984 298.8516 362.0247 485.8039 574.7969 641.0923 749.6494 818.9820 915.2354 951.9961 995.3824 1048.9528 1099.4122 1167.3917 1184.1438 1248.1266 1310.4172 1345.3140 1369.2769 1423.1502 1507.9975 1768.4289 2868.9099 3111.8239 3179.7139 3867.8424 Zero-point correction (Hartree): 0.079645 2-ONO2-1-OH-1-ethoxyl.ttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28713534 Electronic state : 2-A Cartesian coordinates (Angs): C -0.582462 1.014290 0.268477 C -1.567014 0.003978 -0.391925 O 0.676164 0.955494 -0.382172 H -0.937783 2.027047 0.106317 H -0.483676 0.815227 1.331670 O -1.006974 -1.259837 -0.545196 O -2.687850 0.073936 0.342606 H -1.779788 0.366330 -1.408368 N 1.553420 -0.016434 0.101998 O 1.257241 -0.585741 1.114016 O 2.522871 -0.127123 -0.569869 H -0.867446 -1.657014 0.321991 Rotational constants (GHz): 4.7400700 1.3326900 1.2499500 Vibrational harmonic frequencies (cm-1): 70.3574 75.2038 141.9296 267.0499 312.5768 359.4166 373.2016 493.5599 568.0709 656.4479 685.3997 813.9565 838.1339 917.3041 969.6446 1024.1476 1090.5822 1159.1451 1182.3212 1253.5826 1323.7214 1357.2739 1399.9251 1415.8798 1482.9879 1781.0913 2998.0445 3130.0949 3194.7835 3839.8705 Zero-point correction (Hartree): 0.080136 2-ONO2-1-OH-1-ethoxyl.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28713522 Electronic state : 2-A Cartesian coordinates (Angs): C -0.582255 1.013922 0.269459 C -1.566662 0.004331 -0.391982 O 0.676616 0.956189 -0.380967 H -0.937471 2.026824 0.108199 H -0.483579 0.813994 1.332480 O -1.007446 -1.259672 -0.545753 O -2.688111 0.074359 0.342062 H -1.779270 0.367196 -1.408232 N 1.553236 -0.016787 0.101675 O 2.523782 -0.125738 -0.568867 O 1.255815 -0.588148 1.112245 H -0.864078 -1.655939 0.321205 Rotational constants (GHz): 4.7420400 1.3328800 1.2497300 Vibrational harmonic frequencies (cm-1): 69.9523 75.0669 139.7898 266.7064 307.3823 359.2347 372.9370 493.5857 568.1896 656.5847 685.6676 814.0222 838.5028 917.5638 970.0856 1024.0738 1090.6078 1159.1236 1182.2367 1253.6008 1323.8138 1357.3237 1399.9210 1415.9106 1482.9941 1781.0869 2998.5246 3130.3278 3195.0093 3839.6189 Zero-point correction (Hartree): 0.080122 2-ONO2-1-OH-1-ethoxyl.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.28567979 Electronic state : 2-A Cartesian coordinates (Angs): C 0.565229 -0.999408 0.189601 C 1.578639 0.033463 -0.333539 O -0.657983 -0.859045 -0.513950 H 0.920159 -2.001896 -0.029309 H 0.420912 -0.867113 1.257890 O 1.004751 1.293632 -0.169549 O 2.770928 -0.155989 0.247984 H 1.755739 -0.186837 -1.407512 N -1.600264 -0.000984 0.077778 O -2.471807 0.289197 -0.673809 O -1.446135 0.292959 1.222298 H 1.643799 1.972371 -0.405678 Rotational constants (GHz): 4.8212800 1.2773300 1.2151700 Vibrational harmonic frequencies (cm-1): 58.2739 75.8999 106.1440 224.1361 261.2326 363.2329 372.7743 476.9443 569.6513 652.4049 680.9718 812.2094 869.8873 906.7808 978.9726 1028.2339 1097.9177 1149.3678 1190.5929 1255.2450 1313.9594 1345.2249 1362.1731 1414.2568 1481.2777 1788.9434 2879.1629 3130.7690 3195.0267 3870.7204 Zero-point correction (Hartree): 0.079536 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 2-ONO2-1-OH-1-ethoxyl_ts1.mmpp 5.734e+40 0.10 0.10 4.807e+40 36.9 2-ONO2-1-OH-1-ethoxyl_ts1.tttp 4.457e+40 0.00 0.00 4.457e+40 34.2 2-ONO2-1-OH-1-ethoxyl_ts1.mtmp 9.837e+40 0.99 0.99 1.841e+40 14.1 2-ONO2-1-OH-1-ethoxyl_ts1.tmpp 4.772e+40 0.89 0.89 1.058e+40 8.12 2-ONO2-1-OH-1-ethoxyl_ts1.pttp 6.151e+40 1.29 1.29 6.990e+39 5.36 2-ONO2-1-OH-1-ethoxyl_ts1.pmpp 4.461e+40 2.03 2.03 1.446e+39 1.11 2-ONO2-1-OH-1-ethoxyl_ts1.tmmm 1.017e+41 4.10 4.10 9.933e+37 0.0762 2-ONO2-1-OH-1-ethoxyl_ts1.ttmm 7.324e+40 4.25 4.25 5.625e+37 0.0432 2-ONO2-1-OH-1-ethoxyl_ts1.mttm 1.205e+41 4.78 4.78 3.759e+37 0.0288 2-ONO2-1-OH-1-ethoxyl_ts1.mmpm 6.915e+40 4.48 4.48 3.572e+37 0.0274 2-ONO2-1-OH-1-ethoxyl_ts1.pmtm 7.293e+40 5.06 5.06 1.409e+37 0.0108 2-ONO2-1-OH-1-ethoxyl_ts1.ttpm 4.704e+40 5.11 5.11 8.442e+36 0.00648 2-ONO2-1-OH-1-ethoxyl_ts1.pttm 7.957e+40 6.62 6.62 1.105e+36 0.000848 Total 1.303e+41 100 2-ONO2-1-OH-1-ethoxyl_ts1.mmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27149496 Electronic state : 2-A Cartesian coordinates (Angs): C 0.426822 1.099142 0.233653 C 1.644061 -0.259164 -0.452463 O -0.749399 0.963604 -0.439379 H 0.420754 0.833601 1.282320 H 0.895824 2.031879 -0.056461 O 2.772650 -0.038652 0.302248 O 0.963855 -1.261253 -0.244269 H 1.691980 0.194392 -1.456694 N -1.631467 -0.038034 0.088469 O -1.442161 -0.382097 1.207375 O -2.462778 -0.338930 -0.695943 H 3.329066 0.625120 -0.115851 Rotational constants (GHz): 4.6575500 1.2406300 1.1787900 Vibrational harmonic frequencies (cm-1): i466.2544 61.9230 67.4406 118.6873 218.8956 299.1879 340.1281 386.4522 440.8549 607.5812 621.8853 654.3396 754.7263 800.6091 864.8002 980.2584 1072.8046 1112.1293 1171.9539 1224.8442 1243.3032 1362.0922 1385.2241 1465.8920 1608.7068 1822.6983 2963.7392 3137.6293 3261.6087 3870.8108 Zero-point correction (Hartree): 0.077278 2-ONO2-1-OH-1-ethoxyl_ts1.mmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.60472612 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.51821671 T1 diagnostic: 0.024226 E(MP2/Aug-CC-pVTZ) (Hartree): -508.51535858 E(MP3/Aug-CC-pVTZ) (Hartree): -508.49633372 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.52562079 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.50301211 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.78463030 E(UHF/Aug-CC-pVTZ) (Hartree): -506.77154811 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27894400 Electronic state : 2-A Cartesian coordinates (Angs): C 0.417374 1.108746 0.262985 C 1.637746 -0.184834 -0.489290 O -0.766663 0.980726 -0.398578 H 0.417823 0.817651 1.305049 H 0.880278 2.050527 -0.003463 O 2.785317 0.072401 0.213245 O 0.997929 -1.230211 -0.333695 H 1.669970 0.334356 -1.457347 N -1.621364 -0.057784 0.097205 O -1.400363 -0.457313 1.192816 O -2.467888 -0.331346 -0.680494 H 2.864102 -0.615573 0.886801 Rotational constants (GHz): 4.6353900 1.2486300 1.1852500 Vibrational harmonic frequencies (cm-1): i432.8230 63.9909 69.2714 123.1061 218.3568 308.0328 352.6636 426.3123 527.4794 603.1428 613.6949 652.0108 761.1480 802.7162 866.3133 999.8379 1093.1713 1129.9783 1167.3976 1228.5780 1285.2462 1346.3151 1384.7030 1466.7419 1579.7122 1820.5508 3013.0899 3144.4906 3265.2430 3815.3393 Zero-point correction (Hartree): 0.077751 2-ONO2-1-OH-1-ethoxyl_ts1.mtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27749998 Electronic state : 2-A Cartesian coordinates (Angs): C 0.351077 0.145794 1.010929 C 1.590047 0.005431 -0.461958 O -0.814333 -0.534535 0.773482 H 0.897115 -0.381687 1.780895 H 0.262819 1.222321 1.093925 O 2.663114 0.681744 0.062713 O 1.620339 -1.215435 -0.645575 H 1.006375 0.678856 -1.103767 N -1.722228 0.113986 -0.091998 O -1.386453 1.170707 -0.537043 O -2.715849 -0.507696 -0.248293 H 3.308002 0.016982 0.336837 Rotational constants (GHz): 4.7342000 1.1399000 1.0867700 Vibrational harmonic frequencies (cm-1): i452.6491 40.8811 73.5101 109.2948 213.1774 304.1645 346.0608 411.4816 527.5322 603.0935 630.5199 670.8451 781.2205 805.6514 888.4230 987.4195 1092.5346 1126.4093 1164.2380 1234.3030 1280.5684 1353.7516 1381.8978 1465.9238 1575.1106 1798.4572 3028.3685 3139.8499 3264.7291 3816.6499 Zero-point correction (Hartree): 0.077722 2-ONO2-1-OH-1-ethoxyl_ts1.mttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27108588 Electronic state : 2-A Cartesian coordinates (Angs): C 0.351488 0.088067 1.023788 C 1.606337 -0.029248 -0.464368 O -0.827830 -0.559294 0.761288 H 0.899342 -0.481019 1.761435 H 0.272290 1.160883 1.156427 O 2.713391 0.555406 0.109906 O 1.593891 -1.243857 -0.648775 H 1.039728 0.655353 -1.114849 N -1.710471 0.131452 -0.092610 O -2.716570 -0.461418 -0.278214 O -1.348175 1.194792 -0.504093 H 2.697329 1.506682 -0.032163 Rotational constants (GHz): 4.6822800 1.1445500 1.0879600 Vibrational harmonic frequencies (cm-1): i492.2402 35.3972 75.2415 108.0011 216.4154 296.0896 342.3303 397.3119 419.6490 621.2809 633.4763 672.1019 775.9081 805.9620 891.8783 964.5210 1071.3900 1111.3100 1158.9898 1236.1596 1242.0760 1370.5771 1381.8539 1463.7687 1603.5025 1795.0997 2987.7031 3136.3866 3267.8397 3868.3149 Zero-point correction (Hartree): 0.077345 2-ONO2-1-OH-1-ethoxyl_ts1.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27608743 Electronic state : 2-A Cartesian coordinates (Angs): C -0.385791 1.054940 -0.752716 C -1.701760 0.248650 0.309612 O 0.866167 1.051687 -0.186860 H -0.493336 0.440776 -1.639824 H -0.684986 2.092197 -0.831457 O -2.170621 -0.799905 -0.439740 O -1.068855 0.057242 1.368866 H -2.415077 1.081229 0.228609 N 1.445574 -0.227277 -0.064889 O 0.848343 -1.140274 -0.552685 O 2.481076 -0.202045 0.505259 H -1.649187 -1.578436 -0.203197 Rotational constants (GHz): 3.9937100 1.4674600 1.3913100 Vibrational harmonic frequencies (cm-1): i490.4848 53.2866 80.2728 138.2531 273.0398 317.1817 335.1453 411.6096 525.0275 599.9816 628.5924 678.2138 800.4843 821.4812 894.1047 955.3976 1097.0880 1161.6863 1185.5163 1251.4092 1288.6229 1344.0390 1387.1824 1473.3457 1529.2330 1799.0154 3000.8336 3130.7739 3248.3678 3813.2690 Zero-point correction (Hartree): 0.077964 2-ONO2-1-OH-1-ethoxyl_ts1.pmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27118124 Electronic state : 2-A Cartesian coordinates (Angs): C 0.451065 1.207421 0.194704 C 1.656500 -0.324571 0.252194 O -0.677473 0.903449 -0.532213 H 0.284451 1.390531 1.249551 H 1.001593 1.951488 -0.361228 O 1.082453 -1.254697 -0.575394 O 2.675959 0.270366 -0.120628 H 1.484483 -0.536740 1.317344 N -1.543312 -0.015052 0.072198 O -2.505297 -0.237894 -0.579622 O -1.216431 -0.451255 1.141433 H 0.513582 -1.836757 -0.061057 Rotational constants (GHz): 4.4815900 1.3374400 1.2365200 Vibrational harmonic frequencies (cm-1): i502.0081 35.8474 79.6957 133.5262 241.8277 283.6507 395.1270 439.8996 466.7681 612.1955 635.7448 689.4193 793.6485 808.9911 901.8724 952.5172 1095.3849 1116.4639 1167.2073 1239.4819 1253.2594 1369.9152 1378.9044 1472.7031 1570.4693 1784.2207 2999.5750 3143.6899 3273.1030 3855.3850 Zero-point correction (Hartree): 0.077892 2-ONO2-1-OH-1-ethoxyl_ts1.pttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.26818313 Electronic state : 2-A Cartesian coordinates (Angs): C 0.409353 -0.300571 1.187399 C 1.746241 0.434273 0.017115 O -0.520689 -0.915081 0.403283 H 0.966418 -1.063861 1.718623 H 0.060646 0.558179 1.745947 O 2.286752 -0.665312 -0.608769 O 1.032283 1.196540 -0.641633 H 2.372158 0.813331 0.843645 N -1.555581 -0.055894 -0.087940 O -2.154033 -0.560205 -0.973225 O -1.696678 0.986304 0.463291 H 2.975205 -1.056564 -0.063286 Rotational constants (GHz): 3.9524900 1.3646000 1.3173900 Vibrational harmonic frequencies (cm-1): i481.2881 52.3600 65.8492 118.6338 214.7331 266.0570 348.1186 413.0462 504.0160 607.2608 628.5322 661.9996 761.9828 805.8949 868.8952 939.0048 1086.7704 1143.9797 1173.3109 1237.8270 1246.7528 1360.2368 1384.7247 1465.8772 1579.7479 1819.0090 2952.3703 3132.9607 3252.9801 3872.4724 Zero-point correction (Hartree): 0.077379 2-ONO2-1-OH-1-ethoxyl_ts1.pttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27712504 Electronic state : 2-A Cartesian coordinates (Angs): C 0.418726 0.165037 1.232322 C 1.743132 0.414372 -0.107194 O -0.502681 -0.699678 0.712894 H 0.989577 -0.356006 1.991195 H 0.055731 1.161144 1.448284 O 2.320378 -0.824535 -0.208275 O 1.042062 0.874975 -1.023572 H 2.373756 1.058798 0.521753 N -1.533731 -0.081161 -0.064246 O -2.094848 -0.868493 -0.745655 O -1.709160 1.080752 0.100727 H 1.899899 -1.276438 -0.951232 Rotational constants (GHz): 3.9267900 1.3827800 1.3466000 Vibrational harmonic frequencies (cm-1): i452.3573 61.1215 69.9583 113.8235 216.2950 264.7727 412.1397 418.6418 554.3871 602.1595 627.3327 652.6138 765.5308 809.3891 869.7823 958.0834 1098.0894 1152.2309 1170.0616 1245.1127 1288.0189 1349.2088 1386.2191 1468.4318 1553.1788 1817.1171 3013.8117 3140.3874 3260.7978 3819.4547 Zero-point correction (Hartree): 0.077818 2-ONO2-1-OH-1-ethoxyl_ts1.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27202692 Electronic state : 2-A Cartesian coordinates (Angs): C 0.367875 -0.447111 0.966940 C 1.662076 -0.049092 -0.430098 O -0.719759 0.385327 0.809039 H 0.174761 -1.503473 0.847306 H 0.928705 -0.111707 1.827986 O 1.841648 1.303538 -0.289618 O 2.563120 -0.812539 -0.089684 H 0.959481 -0.315919 -1.239055 N -1.703811 -0.069616 -0.102139 O -1.503424 -1.113288 -0.643280 O -2.609103 0.688426 -0.194369 H 1.104177 1.783925 -0.679015 Rotational constants (GHz): 4.4155500 1.1759400 1.0826300 Vibrational harmonic frequencies (cm-1): i477.3191 56.2165 66.9579 92.8435 198.4763 315.0275 361.4633 393.2619 424.0992 614.3848 623.0893 664.7180 775.5064 802.3360 884.5040 936.9079 1079.2337 1110.3823 1149.3583 1229.6687 1249.8145 1360.3249 1378.0930 1460.0406 1601.9404 1797.2240 2954.0553 3160.4009 3287.0998 3863.4024 Zero-point correction (Hartree): 0.077209 2-ONO2-1-OH-1-ethoxyl_ts1.tmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27805980 Electronic state : 2-A Cartesian coordinates (Angs): C 0.458620 1.225258 -0.090756 C 1.593869 -0.267080 0.358332 O -0.649381 0.744029 -0.738506 H 0.278775 1.668406 0.881212 H 1.031765 1.804084 -0.800712 O 0.978653 -1.342341 -0.223596 O 2.672159 0.178295 -0.074000 H 1.349687 -0.254647 1.427019 N -1.532931 -0.001627 0.081966 O -1.301112 -0.010697 1.251320 O -2.404153 -0.503637 -0.540015 H 1.386022 -1.480714 -1.088362 Rotational constants (GHz): 4.3878300 1.3579300 1.2761300 Vibrational harmonic frequencies (cm-1): i451.7835 50.1279 91.0645 122.2287 263.2952 286.1912 398.2825 426.7712 529.7844 596.6013 623.2569 675.8490 792.4809 814.9334 882.6109 972.0960 1102.1466 1135.8809 1169.2178 1236.6925 1280.6958 1355.0218 1386.0642 1473.5031 1542.9189 1806.6687 3044.4218 3145.6853 3267.4922 3819.5967 Zero-point correction (Hartree): 0.078122 2-ONO2-1-OH-1-ethoxyl_ts1.ttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27208247 Electronic state : 2-A Cartesian coordinates (Angs): C 0.473578 -1.175834 -0.309157 C 1.767636 0.282847 -0.282448 O -0.671048 -0.638776 -0.837090 H 0.903134 -1.879575 -1.009236 H 0.426161 -1.457175 0.732875 O 0.993214 1.341536 0.133026 O 2.599489 -0.200844 0.483303 H 1.914195 0.267888 -1.375073 N -1.545440 -0.030478 0.117629 O -1.428221 -0.363987 1.248924 O -2.299856 0.721498 -0.402672 H 0.578700 1.764726 -0.626266 Rotational constants (GHz): 4.1523300 1.3450800 1.2641800 Vibrational harmonic frequencies (cm-1): i462.8590 56.3812 66.6874 98.3273 237.4908 340.4453 369.7113 411.8880 449.7995 610.4650 613.5425 649.0186 769.0487 805.5515 868.8591 950.8614 1079.0374 1109.4647 1153.4371 1228.6006 1248.8592 1367.8101 1385.8379 1467.3299 1602.0153 1814.2757 2968.5504 3158.5768 3281.5509 3851.2329 Zero-point correction (Hartree): 0.077491 2-ONO2-1-OH-1-ethoxyl_ts1.ttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27093437 Electronic state : 2-A Cartesian coordinates (Angs): C 0.342975 -0.824466 0.774476 C 1.587195 0.052166 -0.419520 O -0.879528 -1.037930 0.165329 H 0.777561 -1.794124 0.965908 H 0.336796 -0.100898 1.580953 O 1.856259 1.260078 0.168362 O 2.477528 -0.806311 -0.447393 H 0.853556 0.122953 -1.241267 N -1.642745 0.117734 -0.054709 O -1.140307 1.167116 0.238594 O -2.706463 -0.114884 -0.515990 H 1.090367 1.837171 0.076418 Rotational constants (GHz): 4.4450800 1.2659800 1.0850400 Vibrational harmonic frequencies (cm-1): i523.0176 67.7757 80.2558 130.4902 244.2384 295.5106 382.1358 399.6528 461.9545 621.8884 646.4966 682.1741 780.5185 806.7508 899.3632 958.0181 1078.6378 1129.9147 1170.9551 1232.1267 1267.1817 1348.9384 1377.9855 1471.3784 1560.4450 1787.5840 2952.6186 3144.2746 3276.4648 3857.3942 Zero-point correction (Hartree): 0.077715 2-ONO2-1-OH-1-ethoxyl_ts1.tttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -508.60396513 E(CCSD/Aug-CC-pVTZ) (Hartree): -508.51808826 T1 diagnostic: 0.030812 E(MP2/Aug-CC-pVTZ) (Hartree): -508.50279945 E(MP3/Aug-CC-pVTZ) (Hartree): -508.49083753 E(PMP2/Aug-CC-pVTZ) (Hartree): -508.52157207 E(PMP3/Aug-CC-pVTZ) (Hartree): -508.50459893 E(PUHF/Aug-CC-pVTZ) (Hartree): -506.79505930 E(UHF/Aug-CC-pVTZ) (Hartree): -506.77326841 E(UM062X/Aug-CC-pVTZ) (Hartree): -509.27925135 Electronic state : 2-A Cartesian coordinates (Angs): C -0.458624 1.193669 0.160516 C -1.725157 -0.129846 -0.423209 O 0.713180 0.940730 -0.500406 H -0.883965 2.116262 -0.210789 H -0.439137 1.043603 1.230866 O -0.987207 -1.284479 -0.388341 O -2.649374 0.080840 0.371816 H -1.738100 0.250420 -1.454226 N 1.555369 -0.033107 0.109230 O 2.429588 -0.368109 -0.612016 O 1.301418 -0.348171 1.228729 H -1.184545 -1.727964 0.447441 Rotational constants (GHz): 4.3559700 1.3292200 1.2458300 Vibrational harmonic frequencies (cm-1): i428.0068 67.7435 72.2726 138.0478 228.0007 342.5192 349.3165 423.3639 510.7419 599.0657 620.3068 652.3576 783.0363 805.5578 875.3451 972.1165 1091.9062 1136.3536 1163.2447 1231.4336 1281.7440 1353.7526 1383.5290 1466.1030 1571.3886 1811.0837 3016.0983 3156.7912 3275.7082 3811.6070 Zero-point correction (Hartree): 0.077892 ################################################################################# 1-ONO2-cyclopropyl-1-methoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-cycprop-methoxy.ppl 1.138e+41 0.00 0.00 1.138e+41 84.9 1-ONO2-cycprop-methoxy.pmp 1.422e+41 1.55 1.55 1.035e+40 7.72 1-ONO2-cycprop-methoxy.ptl 1.015e+41 1.38 1.38 9.848e+39 7.34 1-ONO2-cycprop-methoxy.ttt 1.009e+41 4.41 4.41 5.898e+37 0.044 1-ONO2-cycprop-methoxy.tpp 9.362e+40 4.95 4.95 2.181e+37 0.0163 1-ONO2-cycprop-methoxy.ptm 1.099e+41 6.08 6.08 3.808e+36 0.00284 Total 1.341e+41 100 1-ONO2-cycprop-methoxy.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43331592 Electronic state : 2-A Cartesian coordinates (Angs): C 0.693248 -0.389545 -0.220763 C 1.559654 -1.605235 -0.179125 C 1.172666 -0.902127 1.089167 C 1.198849 0.934821 -0.764738 O -0.634708 -0.716362 -0.590739 O 1.445862 1.907104 0.159872 H 1.082458 -2.549199 -0.393844 H 2.569099 -1.497657 -0.548288 H 1.900678 -0.290453 1.600319 H 0.440605 -1.383201 1.720446 H 2.172250 0.789105 -1.263949 H 0.523104 1.297411 -1.550423 N -1.612809 0.063881 0.039065 O -1.235259 0.963665 0.729617 O -2.719026 -0.284490 -0.221870 Rotational constants (GHz): 2.5782900 1.4379900 1.1166000 Vibrational harmonic frequencies (cm-1): 58.5336 76.5278 109.5564 187.9632 254.0977 305.9784 372.5466 427.9708 499.5543 607.8343 734.6923 753.0035 783.7865 815.5894 818.6334 911.3033 954.3679 970.9154 996.1793 1056.9374 1064.1652 1086.1155 1092.0984 1145.4991 1187.7448 1274.4575 1358.4322 1375.0867 1383.3001 1416.8642 1460.8824 1515.4536 1772.4614 2958.6046 3024.7245 3172.0198 3175.9650 3259.6113 3270.4683 Zero-point correction (Hartree): 0.108646 1-ONO2-cycprop-methoxy.ppl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.71688815 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.62894209 T1 diagnostic: 0.022930 E(MP2/Aug-CC-pVTZ) (Hartree): -510.60299792 E(MP3/Aug-CC-pVTZ) (Hartree): -510.61205713 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.61040845 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.61743774 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.81335994 E(UHF/Aug-CC-pVTZ) (Hartree): -508.80481623 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43554766 Electronic state : 2-A Cartesian coordinates (Angs): C -0.707285 -0.275529 -0.043098 C -0.905211 -1.598582 0.612154 C -1.606970 -1.282239 -0.676518 C -1.285409 0.986458 0.542995 O 0.487369 -0.096460 -0.779481 O -1.636525 1.930852 -0.377561 H -0.073702 -2.285984 0.571464 H -1.473064 -1.618248 1.530631 H -2.665215 -1.068031 -0.659055 H -1.242127 -1.756841 -1.574058 H -2.142338 0.742778 1.187089 H -0.555522 1.473469 1.210547 N 1.632950 0.078042 0.002205 O 2.623452 0.169599 -0.646556 O 1.494526 0.119249 1.191692 Rotational constants (GHz): 2.5075100 1.3465100 1.1226500 Vibrational harmonic frequencies (cm-1): 65.3367 85.9405 128.7404 206.4403 225.2706 308.1932 359.9944 408.8475 515.7662 592.1082 678.7509 747.4474 766.0873 814.9657 824.8700 915.3563 946.7910 962.6100 981.4007 1043.7910 1066.6289 1083.1580 1086.1517 1149.7340 1184.5986 1301.3347 1326.8365 1373.0639 1397.6386 1422.8418 1460.0708 1516.8532 1769.5961 2973.5130 3013.2685 3172.8572 3177.6363 3258.6678 3271.2672 Zero-point correction (Hartree): 0.108405 1-ONO2-cycprop-methoxy.ptl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43366374 Electronic state : 2-A Cartesian coordinates (Angs): C 0.862207 -0.150957 -0.185571 C 1.951293 -1.134130 -0.465009 C 1.369272 -1.023164 0.911248 C 1.176643 1.327099 -0.248881 O -0.364572 -0.476715 -0.789160 O 0.157398 2.147012 0.131119 H 1.680969 -1.993763 -1.058436 H 2.936574 -0.730889 -0.650595 H 1.947498 -0.545890 1.688550 H 0.714380 -1.813149 1.244069 H 2.113298 1.546467 0.280394 H 1.343757 1.607607 -1.306089 N -1.502210 -0.276948 0.027609 O -2.512878 -0.393245 -0.584753 O -1.327135 -0.057656 1.185060 Rotational constants (GHz): 2.4877300 1.4950800 1.1977600 Vibrational harmonic frequencies (cm-1): 64.6956 81.3813 140.0058 197.2101 251.0227 309.5153 333.9147 430.1697 505.5688 566.1002 725.6704 765.1317 801.7919 808.1330 870.4278 900.6905 945.9193 959.0305 1005.6272 1045.1526 1064.5201 1084.8820 1105.8155 1185.3884 1189.2254 1289.8807 1315.2418 1373.1137 1389.5118 1428.0023 1459.3698 1516.5850 1785.8193 2930.0409 3023.1121 3169.4901 3176.9229 3259.0275 3270.7496 Zero-point correction (Hartree): 0.108723 1-ONO2-cycprop-methoxy.ptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42604338 Electronic state : 2-A Cartesian coordinates (Angs): C -0.685693 0.244217 -0.162865 C -0.660964 1.644392 -0.663343 C -0.814027 1.352213 0.817452 C -1.912371 -0.592702 -0.437705 O 0.398724 -0.686118 -0.246870 O -2.247520 -1.468486 0.553966 H 0.280723 2.068829 -0.967111 H -1.521932 1.973877 -1.227954 H -1.785660 1.463080 1.277668 H 0.025045 1.603240 1.442551 H -2.771789 0.065347 -0.631274 H -1.779412 -1.179985 -1.359783 N 1.692275 -0.290805 0.011143 O 1.899375 0.862619 0.265865 O 2.467600 -1.188949 -0.064629 Rotational constants (GHz): 2.7688000 1.2995300 0.9936300 Vibrational harmonic frequencies (cm-1): 64.4807 97.9467 102.4929 221.1096 258.1390 332.7950 359.8266 418.7690 502.5864 584.0860 652.2346 761.1385 786.9784 810.3542 814.8251 913.9225 943.6717 950.3044 1022.3954 1024.1461 1067.4364 1087.3670 1092.9941 1138.7553 1177.9077 1285.2141 1342.8760 1369.5065 1401.8666 1423.2816 1458.6535 1517.6760 1759.4390 2980.7907 3017.3900 3175.1750 3180.3615 3279.5914 3288.4242 Zero-point correction (Hartree): 0.108593 1-ONO2-cycprop-methoxy.tpp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43065767 Electronic state : 2-A Cartesian coordinates (Angs): C 0.598789 0.249099 -0.191951 C 0.936621 1.046385 1.016017 C 1.428979 1.477949 -0.339604 C 1.185828 -1.140132 -0.455850 O -0.692070 0.390630 -0.737465 O 2.469543 -1.140793 0.035315 H 0.133055 1.614894 1.459721 H 1.639376 0.609011 1.708472 H 2.471121 1.334949 -0.579954 H 0.945923 2.326762 -0.798755 H 0.561447 -1.880722 0.052790 H 1.176488 -1.292398 -1.541082 N -1.733861 -0.152227 0.040696 O -1.436757 -0.721173 1.047507 O -2.802177 0.040497 -0.440075 Rotational constants (GHz): 3.2074600 1.1814700 1.0606600 Vibrational harmonic frequencies (cm-1): 73.8055 84.8866 129.3692 205.2492 244.4043 311.5717 391.2477 401.0825 455.0062 588.0723 729.1151 771.7386 776.5544 813.1596 898.3452 919.1389 955.0991 990.1303 1029.1976 1063.5236 1091.3985 1107.5064 1190.0943 1220.3375 1250.8019 1307.6259 1363.9488 1414.9401 1452.2719 1513.7199 1532.8547 1780.0271 1815.2149 3016.2071 3116.1110 3177.2916 3180.6288 3265.6994 3275.7238 Zero-point correction (Hartree): 0.111409 1-ONO2-cycprop-methoxy.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42823921 Electronic state : 2-A Cartesian coordinates (Angs): C -0.606752 0.002763 -0.000018 C -0.833773 1.256457 -0.758805 C -0.833718 1.256520 0.758675 C -1.704326 -1.048490 0.000027 O 0.589520 -0.781995 -0.000044 O -2.963471 -0.544588 -0.000016 H -0.001156 1.739417 -1.240720 H -1.787495 1.326780 -1.262880 H -1.787400 1.326842 1.262827 H -0.001075 1.739551 1.240470 H -1.598347 -1.714474 -0.871906 H -1.598459 -1.714243 0.872167 N 1.829964 -0.180268 -0.000139 O 2.719081 -0.970283 0.000346 O 1.884318 1.016179 -0.000069 Rotational constants (GHz): 3.7485600 1.1062400 0.9216700 Vibrational harmonic frequencies (cm-1): 63.7345 92.9184 135.8676 186.7604 286.6270 337.8627 348.5600 427.7676 439.6437 561.7738 617.2720 747.3812 786.9394 791.3449 811.7962 911.5040 920.6236 977.9426 980.4630 1028.8963 1065.8971 1096.7957 1107.6889 1186.9883 1198.2411 1233.1864 1346.1311 1371.3385 1401.2550 1417.0047 1444.3942 1515.9874 1761.2563 2958.6985 2978.8855 3175.2682 3177.3117 3281.0721 3287.1223 Zero-point correction (Hartree): 0.108122 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 1-ONO2-cycprop-methoxy_ts1.tph 5.048e+41 0.00 0.00 5.048e+41 97.4 1-ONO2-cycprop-methoxy_ts1.ptp 5.771e+41 2.23 2.23 1.335e+40 2.58 1-ONO2-cycprop-methoxy_ts1.ttm 6.583e+41 5.47 5.47 6.461e+37 0.0125 Total 5.182e+41 100 1-ONO2-cycprop-methoxy_ts1.ptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.39740649 Electronic state : 2-A Cartesian coordinates (Angs): C 0.858956 -0.317870 -0.197014 C 2.092472 -1.029141 -0.530486 C 1.501522 -1.066056 0.881233 C 1.002328 1.871264 -0.189246 O -0.314500 -0.584090 -0.809376 O -0.100339 2.225764 0.188209 H 2.013387 -1.914188 -1.146642 H 2.990702 -0.442656 -0.671447 H 2.015692 -0.510067 1.652542 H 1.018005 -1.975697 1.210555 H 1.862136 1.830473 0.502186 H 1.245528 1.805440 -1.262730 N -1.483916 -0.406896 0.031297 O -1.295382 -0.303790 1.195371 O -2.475993 -0.424661 -0.610512 Rotational constants (GHz): 2.1327500 1.4789300 1.1080800 Vibrational harmonic frequencies (cm-1): i287.7475 48.4686 63.3481 108.7157 148.3804 164.7189 204.2626 263.7426 344.9844 413.7795 528.1021 576.3965 703.5954 751.2396 783.3871 826.0250 859.3244 881.8075 1000.7262 1031.3323 1064.5715 1088.1476 1112.5191 1165.2580 1182.5852 1251.8842 1349.6800 1431.8503 1448.4271 1497.5376 1518.4330 1688.0109 1826.3892 2934.7463 3002.7254 3152.1872 3155.8119 3235.9282 3246.3044 Zero-point correction (Hartree): 0.104922 1-ONO2-cycprop-methoxy_ts1.tph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.68376292 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.59087756 T1 diagnostic: 0.024566 E(MP2/Aug-CC-pVTZ) (Hartree): -510.57135032 E(MP3/Aug-CC-pVTZ) (Hartree): -510.56836065 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.58360359 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.57692596 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.76290592 E(UHF/Aug-CC-pVTZ) (Hartree): -508.74826489 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.40125874 Electronic state : 2-A Cartesian coordinates (Angs): C 0.438558 0.457481 -0.197799 C 0.845334 1.192184 0.997144 C 1.323980 1.600925 -0.400012 C 1.562906 -1.399956 -0.373615 O -0.798574 0.411944 -0.756697 O 2.669405 -1.078630 0.035158 H 0.099916 1.805138 1.485541 H 1.576345 0.720700 1.638505 H 2.357361 1.384474 -0.631408 H 0.899827 2.487882 -0.849065 H 0.835849 -1.901193 0.284196 H 1.338453 -1.422937 -1.452543 N -1.801195 -0.232366 0.045520 O -2.866179 -0.188264 -0.469076 O -1.445160 -0.713964 1.072094 Rotational constants (GHz): 2.8462900 1.0938200 0.9553000 Vibrational harmonic frequencies (cm-1): i292.2539 60.9268 62.4939 89.4435 152.9569 177.0937 220.2808 310.0564 336.4717 414.1656 532.2536 552.7479 712.1953 756.4920 793.5121 827.8144 870.8586 900.9330 995.7093 1036.8065 1073.1526 1086.4963 1117.1783 1173.6421 1185.6207 1253.8044 1345.7709 1421.3992 1438.9573 1501.6848 1505.4125 1674.5020 1806.8335 2951.5813 3023.8516 3157.9167 3160.8252 3247.4663 3256.8720 Zero-point correction (Hartree): 0.105220 1-ONO2-cycprop-methoxy_ts1.ttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.39185815 Point group : CS Electronic state : 2-A' Cartesian coordinates (Angs): C -0.073267 0.477691 0.000000 C -1.210704 0.935772 0.776432 C -1.210704 0.935772 -0.776432 C 1.473130 1.910853 0.000000 O 0.676552 -0.675490 0.000000 O 0.869677 2.979317 0.000000 H -1.830270 0.206816 1.277503 H -1.128715 1.906587 1.246366 H -1.128715 1.906587 -1.246366 H -1.830270 0.206816 -1.277503 H 1.874984 1.485938 0.933161 H 1.874984 1.485938 -0.933161 N -0.018942 -1.920771 0.000000 O -1.210704 -1.873620 0.000000 O 0.718209 -2.844433 0.000000 Rotational constants (GHz): 3.4734300 1.0228000 0.8503400 Vibrational harmonic frequencies (cm-1): i370.1185 ( A') 37.4638 ( A") 79.1349 ( A") 86.5799 ( A") 127.8136 ( A') 220.9551 ( A") 223.8152 ( A') 288.8656 ( A') 352.1069 ( A') 431.4546 ( A") 518.6745 ( A') 572.4876 ( A") 660.8254 ( A') 723.8596 ( A') 777.9631 ( A") 787.7369 ( A') 852.1039 ( A") 852.8275 ( A') 993.1348 ( A') 1028.2893 ( A') 1054.0526 ( A") 1060.2466 ( A') 1117.7888 ( A") 1166.4730 ( A") 1170.9683 ( A') 1244.5372 ( A") 1340.5579 ( A') 1421.9229 ( A') 1433.2864 ( A") 1487.8749 ( A') 1516.5440 ( A') 1647.7249 ( A') 1793.6351 ( A') 2951.9769 ( A') 3026.2195 ( A") 3160.6101 ( A') 3163.0507 ( A") 3250.8077 ( A") 3258.5584 ( A') Zero-point correction (Hartree): 0.104529 ################################################################################# 1-ONO2-cyclobutyl-1-methoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-cycbut-methoxy.ampl 3.641e+41 0.00 0.00 3.641e+41 67.6 1-ONO2-cycbut-methoxy.empl 3.999e+41 0.98 0.98 7.656e+40 14.2 1-ONO2-cycbut-methoxy.emtt 1.020e+42 2.04 2.04 3.255e+40 6.04 1-ONO2-cycbut-methoxy.amtm 7.347e+41 2.06 2.06 2.273e+40 4.22 1-ONO2-cycbut-methoxy.amtl 6.670e+41 2.07 2.07 2.016e+40 3.74 1-ONO2-cycbut-methoxy.epmc 4.853e+41 2.28 2.28 1.040e+40 1.93 1-ONO2-cycbut-methoxy.appc 3.909e+41 2.45 2.45 6.285e+39 1.17 1-ONO2-cycbut-methoxy.aptm 3.540e+41 2.79 2.79 3.163e+39 0.587 1-ONO2-cycbut-methoxy.atmh 3.583e+41 2.97 2.97 2.388e+39 0.443 1-ONO2-cycbut-methoxy.eppm 3.120e+41 3.90 3.90 4.309e+38 0.08 1-ONO2-cycbut-methoxy.eppl 5.182e+41 4.84 4.84 1.454e+38 0.027 Total 5.389e+41 100 1-ONO2-cycbut-methoxy.ampl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97090596 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87443790 T1 diagnostic: 0.021303 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83929783 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85741831 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84578634 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86208927 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86647294 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85890290 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74899158 Electronic state : 2-A Cartesian coordinates (Angs): C -0.423543 -0.081853 -0.229274 C -0.819391 -0.724213 1.107628 C -2.103374 -1.254810 0.431204 C -1.466278 -0.955334 -0.945440 C -0.690766 1.414883 -0.353587 O 0.887430 -0.382824 -0.754551 H -0.927910 -0.042056 1.947009 H -0.128409 -1.522028 1.373645 H -2.959193 -0.617478 0.630837 H -2.362934 -2.291166 0.625648 H -2.076719 -0.453676 -1.693491 H -0.991490 -1.830761 -1.382804 O -1.958730 1.772337 -0.012519 H -0.033482 1.980307 0.329230 H -0.446862 1.768411 -1.366929 N 1.956136 -0.022646 0.042766 O 3.009058 -0.346191 -0.406218 O 1.719012 0.553543 1.070077 Rotational constants (GHz): 2.3926800 0.9946200 0.8818900 Vibrational harmonic frequencies (cm-1): 70.8132 87.7862 126.0163 163.6737 185.7365 239.1727 295.2304 379.4367 412.2564 429.1685 538.4845 649.8844 724.3554 740.9566 759.9203 800.8839 820.7858 884.6527 937.5777 960.1203 969.9026 979.8789 1031.4983 1081.2658 1091.6646 1156.0564 1201.9854 1210.8460 1245.6611 1262.0496 1276.6831 1292.2420 1320.6268 1366.3724 1377.4305 1404.8686 1464.5680 1480.3942 1507.9648 1752.8494 2953.5987 2996.3742 3097.5924 3101.9897 3118.5986 3154.6084 3160.4957 3179.5609 Zero-point correction (Hartree): 0.137703 1-ONO2-cycbut-methoxy.amtl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74533728 Electronic state : 2-A Cartesian coordinates (Angs): C -0.471448 -0.219914 -0.000031 C -0.765893 0.815731 -1.100388 C -1.208085 1.811209 -0.000095 C -0.765781 0.815836 1.100247 C -1.443236 -1.396977 0.000059 O 0.794372 -0.912603 -0.000037 H -1.547662 0.497475 -1.787947 H 0.106023 1.130592 -1.662945 H -2.276811 2.003761 -0.000049 H -0.666465 2.752292 -0.000167 H -1.547476 0.497650 1.787922 H 0.106206 1.130743 1.662674 O -2.751284 -1.019045 0.000115 H -1.270730 -2.044250 -0.874671 H -1.270720 -2.044089 0.874917 N 1.950651 -0.158793 -0.000002 O 2.936412 -0.825569 -0.000127 O 1.850467 1.036225 0.000240 Rotational constants (GHz): 2.4850900 1.0264900 0.8278600 Vibrational harmonic frequencies (cm-1): 45.2309 71.0857 117.5514 166.5211 171.6543 296.9684 328.3352 349.6368 400.6886 419.3059 465.3643 576.2320 727.9426 748.7778 765.3736 780.1553 820.2526 854.6191 923.4255 971.4012 972.5816 982.4335 998.8111 1076.5547 1095.6778 1157.1271 1216.1939 1227.2843 1245.7322 1253.4353 1268.8667 1289.3440 1323.2022 1354.5840 1396.0306 1413.0002 1468.4999 1470.7978 1503.2181 1756.8358 2966.9462 2992.8260 3102.9107 3105.0401 3117.7594 3166.6882 3180.6345 3186.4342 Zero-point correction (Hartree): 0.137351 1-ONO2-cycbut-methoxy.amtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74533856 Electronic state : 2-A Cartesian coordinates (Angs): C -0.463391 -0.217562 0.000018 C -0.770854 0.813739 -1.100194 C -1.268170 1.783318 -0.000010 C -0.770788 0.813793 1.100193 C -1.428283 -1.400690 0.000071 O 0.805908 -0.904164 0.000014 H -1.523084 0.476915 -1.811525 H 0.104065 1.165503 -1.635211 H -2.346994 1.907045 0.000012 H -0.787217 2.756819 -0.000045 H -1.522968 0.477006 1.811593 H 0.104164 1.165592 1.635133 O -2.738893 -1.031676 -0.000056 H -1.251499 -2.046721 -0.874749 H -1.251588 -2.046601 0.875001 N 1.959661 -0.146575 0.000004 O 1.856411 1.048219 -0.000002 O 2.947375 -0.810519 -0.000045 Rotational constants (GHz): 2.5008400 1.0209500 0.8259200 Vibrational harmonic frequencies (cm-1): 42.1587 70.9894 114.6289 167.3824 168.6780 297.3694 328.7444 349.4440 398.2604 419.8249 461.0550 569.6581 732.0861 747.1858 767.8070 782.6657 820.3203 857.1251 923.8772 970.9080 970.9288 981.7551 1000.0229 1075.5625 1095.5826 1156.7254 1213.8193 1226.3760 1248.1033 1251.8939 1270.1303 1290.6521 1322.2521 1354.8713 1395.8861 1412.6641 1468.5740 1471.2856 1503.7858 1756.4235 2966.8920 2992.7506 3102.0317 3104.1520 3118.5125 3168.0480 3182.7863 3188.4662 Zero-point correction (Hartree): 0.137330 1-ONO2-cycbut-methoxy.appc ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74588679 Electronic state : 2-A Cartesian coordinates (Angs): C -0.547430 -0.172355 -0.256350 C -1.094631 -0.290249 1.169249 C -2.447093 -0.706361 0.545456 C -1.686870 -1.075062 -0.749762 C -0.607078 1.242117 -0.849149 O 0.710055 -0.810312 -0.555970 H -1.045592 0.606112 1.778505 H -0.620916 -1.123784 1.685015 H -3.106252 0.148132 0.405323 H -2.999355 -1.503012 1.033731 H -2.129774 -0.835493 -1.714576 H -1.369017 -2.115117 -0.739151 O -0.360697 2.276057 0.003859 H 0.013313 1.288965 -1.754322 H -1.643381 1.431326 -1.181255 N 1.814726 -0.284970 0.087598 O 1.638018 0.663029 0.800168 O 2.824687 -0.865134 -0.158447 Rotational constants (GHz): 2.1683100 1.1210600 0.9192800 Vibrational harmonic frequencies (cm-1): 63.9433 76.1179 114.5788 173.6137 189.5411 255.8375 333.5680 346.6702 422.1261 455.5945 573.9619 684.8738 745.6301 770.4325 807.6168 822.1260 840.9088 901.6945 940.0735 944.2622 965.6347 982.8689 1060.6863 1101.7015 1122.7306 1149.5084 1194.4797 1211.8601 1230.8729 1254.2141 1272.4337 1285.9549 1306.8432 1368.0403 1386.0403 1408.1061 1474.6285 1491.4918 1515.1434 1755.8169 2950.7097 3022.7228 3098.2501 3103.9105 3108.2324 3155.3727 3167.8429 3183.3456 Zero-point correction (Hartree): 0.138496 1-ONO2-cycbut-methoxy.aptm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74484421 Electronic state : 2-A Cartesian coordinates (Angs): C 0.537145 0.054716 0.162496 C 0.945056 -0.722919 -1.094912 C 1.590205 -1.768048 -0.148193 C 0.791459 -1.177545 1.042436 C 1.524006 1.173370 0.480145 O -0.719937 0.761590 0.228188 H 1.592530 -0.179440 -1.779379 H 0.100282 -1.133158 -1.635260 H 2.664040 -1.630362 -0.041755 H 1.390875 -2.808912 -0.381708 H 1.327265 -0.988422 1.972096 H -0.109158 -1.743909 1.248167 O 1.648118 2.121893 -0.490613 H 1.280655 1.643512 1.443487 H 2.527284 0.734011 0.609094 N -1.884973 0.068072 -0.024267 O -1.813195 -1.105898 -0.263663 O -2.853260 0.756507 0.036500 Rotational constants (GHz): 1.9708500 1.1598000 0.8550000 Vibrational harmonic frequencies (cm-1): 64.2403 99.6004 116.0189 137.7319 234.1004 260.0271 338.3723 357.9788 405.5708 448.4637 574.6117 589.8564 713.6630 774.5043 789.7867 804.2557 820.5854 868.7849 928.9460 945.9841 951.7294 978.5445 1046.1051 1063.9993 1097.0965 1136.8089 1192.1826 1214.5048 1234.3298 1253.3979 1275.7998 1294.5943 1317.4139 1365.5371 1384.9978 1404.7806 1481.0373 1488.3943 1516.9273 1754.4899 2968.9359 3016.3912 3095.2767 3107.7148 3117.2069 3163.6583 3188.2414 3195.1370 Zero-point correction (Hartree): 0.138008 1-ONO2-cycbut-methoxy.atmh ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74484971 Electronic state : 2-A Cartesian coordinates (Angs): C 0.624630 0.027204 -0.247135 C 1.847785 -0.519240 -0.997376 C 2.562714 -0.654795 0.366044 C 1.176570 -0.604830 1.043583 C 0.590666 1.555447 -0.266937 O -0.590842 -0.474019 -0.813894 H 2.285915 0.123671 -1.758843 H 1.613890 -1.490670 -1.427301 H 3.168006 0.218939 0.598274 H 3.158538 -1.548682 0.522295 H 1.052113 -0.037926 1.961580 H 0.764682 -1.602370 1.177714 O -0.530674 2.119862 0.260988 H 1.513426 1.968909 0.161726 H 0.562273 1.874356 -1.325649 N -1.707542 -0.481371 0.021017 O -2.717028 -0.694490 -0.570230 O -1.533986 -0.321271 1.192387 Rotational constants (GHz): 2.2430300 1.0901500 0.9576500 Vibrational harmonic frequencies (cm-1): 59.9610 75.1204 144.2477 182.5048 199.9072 229.0011 319.2027 341.0578 411.8381 444.9669 566.7864 689.8444 735.9364 786.1436 804.6703 812.3938 865.3957 884.0391 930.5288 950.4363 958.1769 989.8785 1065.4010 1083.7433 1119.8724 1135.3813 1197.6958 1204.1237 1238.0719 1255.8040 1280.8491 1290.0664 1304.1560 1333.4070 1389.3084 1416.5292 1473.2332 1489.2980 1514.0710 1766.2597 2934.0300 3023.1893 3095.1358 3106.4498 3111.7292 3152.7174 3164.6656 3174.8516 Zero-point correction (Hartree): 0.138290 1-ONO2-cycbut-methoxy.empl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74751447 Electronic state : 2-A Cartesian coordinates (Angs): C -0.525264 0.017145 -0.164750 C -0.831588 -0.719888 1.149923 C -1.451496 -1.872079 0.329040 C -1.522703 -0.913970 -0.878686 C -0.770966 1.515569 -0.284089 O 0.762176 -0.338210 -0.722121 H -1.585921 -0.161638 1.702210 H 0.009980 -0.936046 1.801300 H -2.390654 -2.283680 0.686393 H -0.743309 -2.680164 0.163789 H -2.489446 -0.419444 -0.952719 H -1.212505 -1.280463 -1.853931 O -2.051025 1.869430 0.012491 H -0.139703 2.077805 0.423739 H -0.487814 1.878793 -1.283906 N 1.876546 0.051032 -0.001098 O 2.895363 -0.357018 -0.459216 O 1.707944 0.736667 0.970368 Rotational constants (GHz): 2.0677000 1.0926900 0.8831700 Vibrational harmonic frequencies (cm-1): 68.0870 98.1182 112.1896 146.2296 194.5408 262.5553 272.7970 358.3182 410.4341 428.5990 636.3812 645.5200 684.3287 741.2537 765.1651 783.6709 823.5288 894.1419 933.0106 955.3723 958.9894 992.2091 1020.9468 1088.1673 1094.5630 1156.0350 1205.2442 1229.4167 1241.7973 1261.4176 1268.7991 1287.4144 1328.1327 1362.6021 1380.0419 1407.5387 1464.2045 1479.9368 1508.6642 1755.4357 2962.8765 2997.0595 3101.5525 3104.5935 3110.9448 3157.0507 3166.7079 3174.4319 Zero-point correction (Hartree): 0.137786 1-ONO2-cycbut-methoxy.emtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74533709 Electronic state : 2-A Cartesian coordinates (Angs): C -0.469752 -0.219311 -0.000175 C -0.767093 0.814938 -1.100726 C -1.221749 1.805025 -0.000412 C -0.766836 0.815291 1.100116 C -1.439790 -1.397873 0.000100 O 0.797124 -0.910786 -0.000238 H -1.542140 0.492391 -1.793902 H 0.105843 1.138185 -1.656769 H -2.293120 1.982025 -0.000328 H -0.693804 2.753859 -0.000628 H -1.541716 0.492971 1.793584 H 0.106224 1.138747 1.655841 O -2.748590 -1.021845 0.000319 H -1.266668 -2.044744 -0.874773 H -1.266343 -2.044584 0.875014 N 1.952634 -0.155927 -0.000161 O 2.938884 -0.822136 0.000485 O 1.851907 1.039045 0.000643 Rotational constants (GHz): 2.4885600 1.0252000 0.8274100 Vibrational harmonic frequencies (cm-1): 28.6973 71.1510 117.1039 166.3481 171.1763 296.8224 328.3282 349.4759 400.0335 419.2995 464.2393 574.5881 728.2493 747.7540 765.7270 780.5992 820.3263 855.1126 923.3801 971.2276 971.9882 982.0158 999.2124 1076.2248 1095.2556 1156.6031 1215.5113 1227.0581 1246.0872 1253.0193 1269.0075 1289.5170 1323.0860 1354.6680 1395.9496 1412.8247 1468.3627 1470.1815 1502.7460 1756.4526 2967.2692 2993.2452 3102.8133 3104.9350 3118.0287 3167.1184 3181.4138 3187.1096 Zero-point correction (Hartree): 0.137299 1-ONO2-cycbut-methoxy.epmc ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74545626 Electronic state : 2-A Cartesian coordinates (Angs): C 0.624458 0.107399 0.070925 C 1.805950 -0.298526 -0.829491 C 1.836139 -1.671982 -0.126122 C 0.979472 -1.064812 1.007132 C 0.619490 1.538132 0.580028 O -0.543425 -0.172394 -0.735970 H 2.678209 0.309662 -0.594872 H 1.615702 -0.261790 -1.898312 H 2.810303 -2.066964 0.146702 H 1.288768 -2.425303 -0.686966 H 1.587571 -0.708916 1.838049 H 0.151454 -1.646107 1.400688 O 0.666470 2.472279 -0.412713 H -0.278630 1.757687 1.177371 H 1.462385 1.688022 1.271208 N -1.746481 -0.265121 -0.064441 O -1.752203 -0.047060 1.117906 O -2.656274 -0.559288 -0.771424 Rotational constants (GHz): 1.8139400 1.2053800 0.9342900 Vibrational harmonic frequencies (cm-1): 57.9313 78.4572 118.1228 162.6349 194.1497 228.9678 333.2242 366.0988 370.1233 482.0163 569.8722 637.1150 672.6483 744.9670 771.5857 813.7588 824.3898 893.0083 932.9260 959.1831 965.8395 989.4506 1041.1944 1065.6688 1088.7151 1144.8150 1199.8850 1210.1154 1235.9449 1264.3234 1284.6870 1289.7294 1316.7716 1363.0535 1383.1885 1413.3512 1470.1409 1483.7812 1510.2292 1752.3247 2980.0925 3007.6032 3098.1758 3102.5253 3110.7861 3158.3669 3168.2101 3174.2597 Zero-point correction (Hartree): 0.137794 1-ONO2-cycbut-methoxy.eppl ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74183204 Electronic state : 2-A Cartesian coordinates (Angs): C -0.677243 0.290776 -0.110956 C -1.313240 -0.418759 1.108154 C -2.328025 -1.085355 0.156140 C -1.964632 -0.020036 -0.895818 C -0.274057 1.771128 -0.062043 O 0.349716 -0.477634 -0.749904 H -1.787074 0.321754 1.751532 H -0.669500 -1.051558 1.707949 H -3.363531 -1.131236 0.480348 H -2.002080 -2.076504 -0.148975 H -2.634641 0.839101 -0.853295 H -1.823074 -0.322973 -1.930641 O 1.053289 2.041284 0.045843 H -0.531896 2.210645 -1.045200 H -0.878976 2.305896 0.681887 N 1.517838 -0.668318 -0.012345 O 2.376804 -1.190021 -0.646914 O 1.521326 -0.329057 1.134718 Rotational constants (GHz): 2.0440800 1.2016300 0.9702200 Vibrational harmonic frequencies (cm-1): 44.5352 68.3372 124.7618 186.1259 209.8923 243.1956 308.8669 348.8078 416.0319 449.5916 559.3833 671.7390 729.9222 774.3090 794.6586 815.9376 873.5880 894.1283 925.3960 960.0983 971.5986 991.6736 1051.3003 1093.7193 1131.5135 1145.2744 1204.1398 1210.0152 1235.3785 1263.0799 1275.9289 1283.8032 1313.3086 1342.9941 1387.7000 1416.3228 1466.7869 1483.5271 1509.6670 1765.3677 2919.4900 3023.3254 3085.5882 3102.2180 3112.1236 3150.4798 3167.5890 3186.8488 Zero-point correction (Hartree): 0.138262 1-ONO2-cycbut-methoxy.eppm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74352113 Electronic state : 2-A Cartesian coordinates (Angs): C -0.637665 0.081014 -0.283737 C -1.152052 -0.207283 1.135139 C -2.005897 -1.358794 0.560041 C -1.823755 -0.734494 -0.839972 C -0.441113 1.530113 -0.731245 O 0.509271 -0.738109 -0.618467 H -1.756327 0.630575 1.477617 H -0.402999 -0.430591 1.889244 H -3.022494 -1.455832 0.929440 H -1.500937 -2.318042 0.639329 H -2.645375 -0.069850 -1.101389 H -1.600900 -1.391769 -1.676467 O -0.215585 2.427681 0.271745 H 0.320007 1.598565 -1.519522 H -1.380311 1.885182 -1.189357 N 1.690452 -0.416083 0.027126 O 1.693598 0.557643 0.726450 O 2.577599 -1.172089 -0.214745 Rotational constants (GHz): 1.8584100 1.2617800 0.9360200 Vibrational harmonic frequencies (cm-1): 71.4755 102.0001 119.0011 156.2311 196.8458 219.9725 329.9399 361.4523 401.3465 476.3270 593.9913 651.0710 739.3664 769.9534 786.8104 823.7212 846.3297 893.7331 933.5422 956.0236 961.0525 993.7572 1059.3354 1099.2395 1113.8197 1153.8180 1198.7346 1212.7677 1220.1062 1261.1435 1276.9892 1282.3319 1317.1414 1373.6202 1386.5354 1408.3711 1469.3311 1483.4474 1509.6467 1757.4415 2958.1039 3026.4660 3097.8121 3110.3801 3113.0126 3156.0856 3166.1710 3175.5854 Zero-point correction (Hartree): 0.138447 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 1-ONO2-cycbut-methoxy_ts1.emml 8.467e+41 0.00 0.00 8.467e+41 85.2 1-ONO2-cycbut-methoxy_ts1.epmm 1.468e+42 1.72 1.72 8.051e+40 8.1 1-ONO2-cycbut-methoxy_ts1.eppt 9.259e+41 1.80 1.80 4.464e+40 4.49 1-ONO2-cycbut-methoxy_ts1.amtt 8.428e+41 2.18 2.18 2.117e+40 2.13 1-ONO2-cycbut-methoxy_ts1.attc 1.071e+42 4.58 4.58 4.685e+38 0.0472 Total 9.935e+41 100 1-ONO2-cycbut-methoxy_ts1.amtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72188636 Point group : CS Electronic state : 2-A' Cartesian coordinates (Angs): C -0.142641 0.282883 0.000000 C 0.560166 1.021516 -1.105605 C 1.069477 1.987680 0.000000 C 0.560166 1.021516 1.105605 C -2.049086 1.025108 0.000000 O -0.507132 -1.055737 0.000000 H -0.073135 1.450307 -1.879387 H 1.350737 0.425186 -1.559726 H 0.532398 2.930011 0.000000 H 2.140765 2.160643 0.000000 H -0.073135 1.450307 1.879387 H 1.350737 0.425186 1.559726 O -1.908470 2.252648 0.000000 H -2.290191 0.488163 -0.930736 H -2.290191 0.488163 0.930736 N 0.560166 -1.999080 0.000000 O 0.174600 -3.117203 0.000000 O 1.671297 -1.561787 0.000000 Rotational constants (GHz): 2.4535200 0.9421400 0.7701800 Vibrational harmonic frequencies (cm-1): i405.4024 ( A') 65.9180 ( A") 92.1152 ( A") 100.0105 ( A') 132.0998 ( A") 150.8130 ( A') 233.8256 ( A") 250.6440 ( A') 308.0570 ( A') 388.4856 ( A') 408.9068 ( A") 455.9515 ( A') 656.6755 ( A") 657.6964 ( A') 726.6952 ( A') 752.6054 ( A") 771.4370 ( A') 791.0000 ( A") 845.9786 ( A') 887.2747 ( A') 945.9077 ( A") 967.3703 ( A') 1024.9965 ( A") 1043.2558 ( A') 1152.7672 ( A') 1155.9088 ( A") 1191.1303 ( A') 1208.7125 ( A") 1222.5888 ( A') 1244.1165 ( A") 1247.5767 ( A") 1290.2356 ( A") 1293.0762 ( A') 1408.2575 ( A') 1444.9065 ( A") 1456.3082 ( A') 1469.5491 ( A') 1492.5629 ( A') 1616.8906 ( A') 1787.5939 ( A') 2949.8942 ( A') 3026.8583 ( A") 3090.6333 ( A") 3093.1877 ( A') 3128.2386 ( A') 3144.0896 ( A') 3145.9719 ( A") 3192.3246 ( A') Zero-point correction (Hartree): 0.134665 1-ONO2-cycbut-methoxy_ts1.attc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71806515 Electronic state : 2-A Cartesian coordinates (Angs): C 0.412172 0.092192 0.113741 C 0.713814 1.216916 1.069704 C 1.411798 1.923056 -0.127685 C 0.870147 0.842077 -1.106429 C 1.889404 -1.289541 0.478508 O -0.665625 -0.772735 0.197299 H 1.329371 0.970530 1.934536 H -0.188727 1.724147 1.408319 H 2.495300 1.924713 -0.049986 H 1.062677 2.931766 -0.322731 H 1.593426 0.319963 -1.729614 H 0.043390 1.189559 -1.723712 O 1.892722 -2.025380 -0.508046 H 2.639836 -0.485674 0.577155 H 1.403489 -1.601141 1.417445 N -1.943189 -0.190827 -0.019098 O -1.977217 0.985469 -0.234309 O -2.819937 -0.980637 0.051961 Rotational constants (GHz): 1.8796300 1.0923000 0.8037700 Vibrational harmonic frequencies (cm-1): i420.4528 68.6681 78.0218 98.2984 105.9533 168.3289 220.5305 265.4942 298.1162 384.6225 425.9211 463.4954 659.6658 675.9604 733.5211 759.8442 770.6384 793.3072 855.0224 883.5746 944.0721 967.3748 1019.3777 1045.1192 1150.9002 1164.0135 1190.8825 1209.7444 1219.6853 1239.2075 1252.7841 1286.2271 1298.2771 1409.9376 1456.8994 1468.7783 1476.8372 1502.8471 1620.4884 1784.2179 2930.4131 3007.1608 3083.5163 3097.0270 3119.3928 3132.2267 3146.4203 3178.9417 Zero-point correction (Hartree): 0.134666 1-ONO2-cycbut-methoxy_ts1.emml ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.94697417 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.84639631 T1 diagnostic: 0.028753 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80550608 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81874534 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82597988 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83403094 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83777889 E(UHF/Aug-CC-pVTZ) (Hartree): -547.81439086 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72580711 Electronic state : 2-A Cartesian coordinates (Angs): C 0.322887 -0.310473 -0.244851 C 1.423303 -1.014039 -0.990683 C 2.071282 -1.277888 0.395499 C 0.767064 -0.823820 1.101374 C 0.922456 1.727142 -0.300534 O -0.944005 -0.369760 -0.784219 H 1.993008 -0.415058 -1.697440 H 1.055717 -1.917087 -1.479820 H 2.896298 -0.601558 0.591856 H 2.369738 -2.304878 0.580736 H 0.856555 -0.087944 1.895688 H 0.140598 -1.651002 1.440721 O 2.102333 1.712456 0.042658 H 0.644409 1.770113 -1.366913 H 0.130864 2.001571 0.413516 N -2.008428 0.022199 0.054806 O -3.065527 -0.128414 -0.460533 O -1.726569 0.441332 1.136241 Rotational constants (GHz): 2.2337000 0.9513400 0.8387300 Vibrational harmonic frequencies (cm-1): i319.8735 59.9744 90.5520 111.1665 151.5188 169.1793 206.7699 214.4548 329.0566 343.8686 391.3301 464.1672 633.4499 705.4568 727.4196 769.1021 789.9399 804.5359 890.4863 907.8454 951.2015 978.4436 1037.8985 1051.8078 1146.9103 1168.4197 1201.2816 1218.5535 1229.2098 1252.3571 1255.5531 1292.2895 1295.1432 1399.2074 1449.9907 1461.6709 1486.9520 1495.9430 1645.6491 1785.7078 2946.4998 3025.0175 3074.9164 3081.4969 3126.7668 3143.3610 3152.4862 3191.1486 Zero-point correction (Hartree): 0.135109 1-ONO2-cycbut-methoxy_ts1.epmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72295726 Electronic state : 2-A Cartesian coordinates (Angs): C 0.493920 -0.213807 -0.201976 C 1.708339 -0.372922 -1.072381 C 2.337466 -1.185978 0.093499 C 0.962823 -1.227378 0.814248 C 0.769136 1.677665 0.711757 O -0.723261 -0.191977 -0.837436 H 2.197273 0.549324 -1.379032 H 1.493600 -0.978863 -1.953338 H 3.087138 -0.625195 0.644476 H 2.745505 -2.153057 -0.182424 H 0.923391 -0.927106 1.859096 H 0.439801 -2.178869 0.703182 O 0.622336 2.475863 -0.208493 H -0.034067 1.487561 1.439844 H 1.778950 1.364236 1.032733 N -1.862899 -0.275462 -0.014228 O -1.681010 -0.342219 1.165218 O -2.870741 -0.276076 -0.636267 Rotational constants (GHz): 1.8626900 1.0717500 0.8725900 Vibrational harmonic frequencies (cm-1): i347.6839 39.4768 69.8407 123.6180 148.6550 164.1673 198.7725 234.6783 286.7544 349.9829 418.6377 468.7546 632.9807 712.5063 734.3592 769.8713 795.9177 804.7593 890.0541 908.5955 947.0414 978.6246 1030.4417 1054.1200 1143.0939 1174.4846 1202.2527 1215.7827 1228.8328 1244.3956 1250.4472 1290.8110 1300.0919 1404.9688 1458.9935 1474.0916 1487.3797 1505.3492 1646.1704 1786.4862 2930.5297 3016.9964 3077.6396 3084.3140 3117.4144 3137.0743 3141.6366 3176.0621 Zero-point correction (Hartree): 0.134999 1-ONO2-cycbut-methoxy_ts1.eppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72269772 Electronic state : 2-A Cartesian coordinates (Angs): C -0.627973 -0.224571 -0.271100 C -1.224007 -0.599796 1.060445 C -2.606425 -0.546956 0.357763 C -1.901294 -0.482670 -1.025842 C -0.415846 1.906021 -0.294114 O 0.557887 -0.614486 -0.826966 H -1.034005 0.082499 1.885481 H -0.933490 -1.607087 1.362296 H -3.162203 0.358268 0.585926 H -3.246158 -1.409514 0.514488 H -2.224654 0.285912 -1.727306 H -1.875534 -1.444420 -1.541068 O 0.587014 2.114534 0.376089 H -0.365341 1.865062 -1.394932 H -1.426674 2.040773 0.130716 N 1.707754 -0.543029 0.019714 O 2.712294 -0.567925 -0.604647 O 1.513687 -0.517430 1.190960 Rotational constants (GHz): 2.0596200 1.0706800 0.9220200 Vibrational harmonic frequencies (cm-1): i323.5153 53.0711 86.4013 124.5817 154.3545 166.6389 187.6245 232.7536 267.3783 353.8126 392.0545 465.0912 637.0031 706.2803 722.8279 768.4603 778.9544 804.9473 871.6973 905.6713 946.4774 981.5488 1025.5347 1055.8685 1142.4694 1176.4708 1210.2164 1216.2167 1229.1408 1243.0603 1252.1273 1291.5493 1305.8305 1410.9837 1457.5642 1472.4001 1489.4237 1505.4367 1659.9329 1808.4382 2927.4522 2998.2068 3071.3137 3082.5449 3115.7900 3121.6519 3144.1523 3175.5456 Zero-point correction (Hartree): 0.134861 ################################################################################# 1-ONO2-cyclopentyl-1-methoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------- 1-ONO2-cycpent-methoxy.a.tdmt 1.418e+42 0.00 0.00 1.418e+42 51.1 1-ONO2-cycpent-methoxy.a.mdmt 1.699e+42 0.76 0.76 4.702e+41 16.9 1-ONO2-cycpent-methoxy.a.tdpt 1.816e+42 0.85 0.85 4.332e+41 15.6 1-ONO2-cycpent-methoxy.a.pdpp 1.700e+42 1.28 1.28 1.957e+41 7.06 1-ONO2-cycpent-methoxy.a.tutp 1.134e+42 1.06 1.06 1.894e+41 6.83 1-ONO2-cycpent-methoxy.a.mdtt 7.092e+41 2.03 2.03 2.296e+40 0.828 1-ONO2-cycpent-methoxy.a.pdtp 7.168e+41 2.05 2.05 2.236e+40 0.806 1-ONO2-cycpent-methoxy.a.mupp 1.525e+42 2.90 2.90 1.136e+40 0.409 1-ONO2-cycpent-methoxy.a.pumt 1.920e+42 3.12 3.12 9.934e+39 0.358 1-ONO2-cycpent-methoxy.a.pdmm 1.646e+42 4.13 4.13 1.536e+39 0.0554 Total 2.774e+42 100 1-ONO2-cycpent-methoxy.a.mdmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08402869 Electronic state : 2-A Cartesian coordinates (Angs): C 1.478730 0.430230 -0.995959 C 2.343859 -0.816149 -0.824451 C 2.319825 -1.016783 0.689272 C 0.844979 -0.788862 1.040239 C 0.349791 0.277651 0.042356 H 2.059257 1.319066 -0.742089 H 1.072995 0.578059 -1.993514 H 3.344533 -0.693770 -1.233722 H 1.877103 -1.669347 -1.320715 H 2.946580 -0.261142 1.168817 H 2.674493 -1.993872 1.010968 H 0.674415 -0.491987 2.073799 H 0.286341 -1.709548 0.876186 O -0.768989 -0.195054 -0.767302 C 0.009777 1.617735 0.688948 O -0.243163 2.624525 -0.193079 H -0.876465 1.540142 1.336865 H 0.829099 1.907820 1.365315 N -1.907508 -0.595272 -0.106831 O -2.749100 -1.017140 -0.834995 O -1.940943 -0.485011 1.090810 Rotational constants (GHz): 1.5761600 0.9183600 0.7618800 Vibrational harmonic frequencies (cm-1): 51.7313 65.0435 106.1624 156.8548 176.5251 239.8904 279.0998 355.0593 368.5837 382.3423 449.9802 545.2375 550.0336 599.8480 666.0375 761.8060 789.4956 823.1354 862.5023 886.6965 898.8959 932.8743 951.8022 973.1843 986.5295 1032.5654 1053.6111 1078.4394 1092.6218 1145.9223 1193.2938 1235.9676 1245.2941 1266.0700 1289.5024 1329.8216 1347.2390 1349.5524 1360.6023 1376.1762 1378.1370 1412.0317 1480.5260 1484.2372 1496.8199 1512.7900 1746.8194 2975.8984 3007.6970 3061.1590 3072.3890 3081.3017 3093.0196 3130.2390 3135.9377 3141.8210 3152.4386 Zero-point correction (Hartree): 0.167717 1-ONO2-cycpent-methoxy.a.mdtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08286555 Electronic state : 2-A Cartesian coordinates (Angs): C 0.833390 -0.216847 -1.174130 C 1.467398 -1.571147 -0.837142 C 1.960894 -1.392192 0.601472 C 0.824683 -0.612323 1.267870 C 0.375818 0.371200 0.177433 H 1.569758 0.459038 -1.609936 H 0.013759 -0.286607 -1.883636 H 2.263967 -1.840514 -1.527552 H 0.711043 -2.353709 -0.868913 H 2.879870 -0.800197 0.609593 H 2.173366 -2.331912 1.106789 H 1.123947 -0.091045 2.177922 H 0.010219 -1.287129 1.520359 O -1.038181 0.713251 0.251177 C 0.997131 1.747785 0.428940 O 0.883605 2.636031 -0.597533 H 0.603550 2.188866 1.355287 H 2.078701 1.612043 0.599485 N -1.962713 -0.272944 -0.001283 O -3.087069 0.106766 0.095708 O -1.563991 -1.370684 -0.281486 Rotational constants (GHz): 1.4430700 1.0452900 0.7489500 Vibrational harmonic frequencies (cm-1): 70.5920 106.8547 118.0165 149.2698 209.3691 227.4881 281.6376 346.8039 382.5383 397.3625 450.7465 551.9850 586.7316 655.6758 720.5758 774.1369 800.0947 822.0549 848.7628 872.4340 892.0604 926.1710 960.8821 975.0672 1002.8340 1041.9454 1061.3058 1084.4651 1099.7882 1158.4913 1183.5942 1237.2778 1252.4941 1259.4790 1287.7667 1330.4837 1342.9430 1349.3701 1368.3828 1371.4918 1385.9359 1405.4663 1492.2139 1495.0500 1497.6207 1517.7246 1749.7627 2964.7952 3017.7800 3056.9864 3086.7926 3089.7460 3097.1289 3131.1573 3143.3482 3150.6250 3156.1231 Zero-point correction (Hartree): 0.168579 1-ONO2-cycpent-methoxy.a.mupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08152331 Electronic state : 2-A Cartesian coordinates (Angs): C -1.451787 -0.617187 -1.139021 C -2.713120 -0.383773 -0.312002 C -2.235537 -0.709052 1.103798 C -0.830743 -0.086902 1.174038 C -0.344874 0.017342 -0.284380 H -1.257493 -1.687055 -1.218885 H -1.480740 -0.203202 -2.146930 H -3.549007 -0.996063 -0.643481 H -3.024118 0.662229 -0.373866 H -2.174654 -1.791911 1.220974 H -2.896556 -0.330063 1.880059 H -0.139679 -0.678292 1.769861 H -0.851401 0.909218 1.611328 O 0.811647 -0.817693 -0.572211 C -0.091081 1.460646 -0.765709 O 0.310066 2.377660 0.156237 H 0.560401 1.440644 -1.650187 H -1.061141 1.863245 -1.109664 N 1.989328 -0.497683 0.070452 O 1.992665 0.463829 0.787149 O 2.879614 -1.247722 -0.182765 Rotational constants (GHz): 1.8115300 0.8710700 0.7516100 Vibrational harmonic frequencies (cm-1): 48.7144 76.7727 112.3569 140.0861 173.4384 230.1264 288.3908 338.6185 347.1378 399.9507 458.2553 556.6761 580.5940 667.2535 749.7457 783.6863 819.9689 827.4501 864.7129 886.9026 906.4756 931.6779 961.8905 982.1389 1015.5391 1043.2488 1068.6635 1082.0047 1124.3448 1177.9401 1194.5448 1232.5428 1243.8589 1258.7869 1289.1407 1325.8395 1337.7896 1347.9521 1355.7130 1377.8754 1390.1515 1408.0146 1488.7138 1497.2818 1499.3377 1519.6295 1752.5674 2946.3516 3021.7208 3059.5608 3079.0765 3081.9917 3109.1716 3128.5199 3133.3825 3137.7191 3155.5095 Zero-point correction (Hartree): 0.168624 1-ONO2-cycpent-methoxy.a.pdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.07928844 Electronic state : 2-A Cartesian coordinates (Angs): C 1.564759 0.016714 -1.211657 C 2.581834 -0.833525 -0.453889 C 2.449563 -0.292965 0.967545 C 0.932678 -0.205650 1.145325 C 0.399394 0.261751 -0.226683 H 2.014892 0.981466 -1.457168 H 1.197478 -0.421625 -2.137140 H 3.585678 -0.751747 -0.865307 H 2.290366 -1.885055 -0.478452 H 2.903612 0.699460 1.028549 H 2.918538 -0.919166 1.723743 H 0.608307 0.440650 1.956942 H 0.543025 -1.202204 1.346871 O -0.686694 -0.535731 -0.753835 C -0.010109 1.742796 -0.281869 O -1.261955 2.038337 0.156998 H 0.769916 2.354563 0.193445 H -0.046062 2.038081 -1.347418 N -1.822445 -0.699664 0.034938 O -1.763839 -0.403197 1.191075 O -2.729680 -1.170847 -0.574396 Rotational constants (GHz): 1.8511000 0.8595100 0.7770600 Vibrational harmonic frequencies (cm-1): 41.0293 65.1492 111.2894 172.1579 206.6078 223.2679 283.0316 346.9787 357.8710 387.1999 422.9995 537.1583 590.6113 654.2507 754.7598 778.8333 813.1120 848.1578 880.9796 892.7765 905.0173 934.8049 954.8867 983.3914 1020.7855 1027.1247 1054.6290 1088.1511 1100.5871 1160.0277 1198.3540 1226.2157 1249.2316 1268.0842 1282.8559 1311.5262 1329.1282 1346.9844 1356.4037 1373.3961 1396.4618 1415.0176 1480.7632 1482.5952 1496.9537 1512.7797 1762.1010 2929.6054 3011.4474 3058.6705 3066.1528 3078.0085 3100.2554 3132.4134 3136.2926 3142.8047 3154.4872 Zero-point correction (Hartree): 0.168349 1-ONO2-cycpent-methoxy.a.pdpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08355912 Electronic state : 2-A Cartesian coordinates (Angs): C -0.832012 -1.063798 0.799744 C -2.257101 -1.365336 0.299854 C -2.698430 -0.078186 -0.400201 C -1.417225 0.379024 -1.091928 C -0.335283 0.137840 -0.032342 H -0.822251 -0.805512 1.859282 H -0.166013 -1.914760 0.682801 H -2.924676 -1.670153 1.102839 H -2.228599 -2.176710 -0.428160 H -3.022571 0.663297 0.333595 H -3.519529 -0.226940 -1.098031 H -1.420479 1.412146 -1.435288 H -1.210215 -0.264042 -1.948276 O 0.859289 -0.135499 -0.810743 C -0.145495 1.397303 0.818095 O 0.251830 2.499662 0.127490 H -1.083599 1.613355 1.353156 H 0.596443 1.235903 1.614621 N 2.000811 -0.480421 -0.123445 O 1.943374 -0.553888 1.075992 O 2.934143 -0.678366 -0.834209 Rotational constants (GHz): 1.7651700 0.8714400 0.7379200 Vibrational harmonic frequencies (cm-1): 46.9715 65.6946 114.1297 156.2796 173.2203 251.6067 279.8344 344.8136 359.3798 375.3650 438.1878 540.9330 597.4610 631.5325 704.1141 750.3083 809.7593 822.7377 842.3935 875.8757 899.3477 931.4774 959.9273 980.3207 1000.3332 1034.3715 1054.9151 1076.6265 1096.6608 1145.6724 1211.0125 1230.6326 1245.9420 1271.8651 1294.7608 1320.3998 1345.7706 1350.0036 1360.6724 1370.1257 1384.5580 1413.9547 1484.6486 1496.3897 1500.8184 1519.3254 1748.6809 2978.9214 3010.0328 3064.4949 3081.3599 3084.9612 3087.2358 3132.2568 3135.7226 3141.7639 3149.6303 Zero-point correction (Hartree): 0.168075 1-ONO2-cycpent-methoxy.a.pdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08280441 Electronic state : 2-A Cartesian coordinates (Angs): C -0.750803 -0.713449 1.233470 C -1.443855 -1.831621 0.445808 C -2.021050 -1.109521 -0.775203 C -0.908937 -0.133699 -1.167511 C -0.374676 0.356355 0.183785 H -1.442603 -0.269055 1.952962 H 0.116441 -1.054433 1.792393 H -2.199821 -2.349134 1.032792 H -0.705089 -2.562849 0.121401 H -2.923267 -0.560390 -0.492775 H -2.290276 -1.782747 -1.586182 H -1.241249 0.701635 -1.781371 H -0.129395 -0.662807 -1.710346 O 1.034349 0.717492 0.166086 C -0.995765 1.704129 0.563731 O -0.820086 2.706896 -0.340611 H -2.086215 1.566522 0.658680 H -0.651257 2.023969 1.557564 N 1.957105 -0.273824 -0.073332 O 1.562469 -1.400678 -0.205682 O 3.076207 0.130401 -0.111827 Rotational constants (GHz): 1.4386800 1.0639800 0.7399200 Vibrational harmonic frequencies (cm-1): 69.9599 99.6141 127.0449 148.6201 199.5438 240.8228 279.9936 351.0763 386.2951 398.0679 440.3248 535.0483 599.5322 650.7526 725.1934 773.6786 806.7981 821.3879 838.6527 870.7228 892.9496 925.4575 960.0413 978.9370 1014.1757 1041.6992 1056.3458 1083.4109 1099.9843 1141.8335 1198.7748 1236.6760 1257.3225 1264.7868 1277.1870 1325.0538 1346.9586 1354.3755 1368.1850 1370.0711 1386.2714 1404.7557 1492.3376 1497.4347 1498.1719 1518.5109 1750.1990 2966.1337 3015.4539 3056.0751 3064.6657 3095.0047 3105.1683 3131.9583 3141.5059 3150.1748 3155.0274 Zero-point correction (Hartree): 0.168553 1-ONO2-cycpent-methoxy.a.pumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08103383 Electronic state : 2-A Cartesian coordinates (Angs): C 0.871395 0.357842 1.160671 C 1.895643 -0.788666 1.139153 C 2.403637 -0.881530 -0.322392 C 1.664101 0.229064 -1.083141 C 0.384601 0.458950 -0.278035 H 0.060587 0.224512 1.870882 H 1.347395 1.310204 1.400265 H 1.420042 -1.723247 1.430511 H 2.702551 -0.607882 1.845656 H 2.159276 -1.852507 -0.747142 H 3.481800 -0.757653 -0.395091 H 1.455254 -0.012677 -2.124145 H 2.233914 1.158925 -1.056842 O -0.393076 -0.725202 -0.647576 C -0.358575 1.747287 -0.644195 O -0.949960 2.415537 0.388881 H 0.380540 2.472752 -1.026125 H -1.057498 1.569889 -1.471537 N -1.617353 -0.902630 -0.039187 O -2.110345 -1.959991 -0.280861 O -2.050020 -0.005541 0.628995 Rotational constants (GHz): 1.4783200 1.0618500 0.7927100 Vibrational harmonic frequencies (cm-1): 58.0413 72.9434 108.1919 120.9633 182.7867 188.3166 218.6308 334.5101 351.2631 385.4610 459.8661 573.6780 636.5449 648.7412 752.3763 766.8891 815.9000 823.0200 833.9976 865.5321 904.3819 936.5747 966.8063 980.9394 1007.8535 1048.4765 1062.9337 1099.7398 1132.5157 1179.3006 1185.7244 1228.8433 1247.7884 1265.9018 1276.0190 1321.5682 1333.0701 1345.3770 1367.9829 1383.1381 1387.1199 1408.2516 1479.2382 1494.9308 1497.8309 1522.8676 1751.0783 2957.5216 3029.9174 3078.7784 3089.0095 3095.9083 3105.6033 3128.4909 3136.6350 3152.3271 3164.9901 Zero-point correction (Hartree): 0.168478 1-ONO2-cycpent-methoxy.a.tdmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.24494373 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.14014869 T1 diagnostic: 0.020505 E(MP2/Aug-CC-pVTZ) (Hartree): -589.09675811 E(MP3/Aug-CC-pVTZ) (Hartree): -589.12289805 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.10321610 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.12755034 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.94242294 E(UHF/Aug-CC-pVTZ) (Hartree): -586.93488780 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08549077 Electronic state : 2-A Cartesian coordinates (Angs): C 1.361021 -0.366155 -1.173586 C 1.995230 -1.523308 -0.406898 C 2.053515 -0.963451 1.013214 C 0.683624 -0.295416 1.181123 C 0.288809 0.197708 -0.225432 H 2.107131 0.415420 -1.330169 H 0.933908 -0.630029 -2.139133 H 2.967119 -1.809005 -0.803875 H 1.343918 -2.399033 -0.440781 H 2.842586 -0.212358 1.077026 H 2.242123 -1.718034 1.774064 H 0.681584 0.518002 1.903432 H -0.046037 -1.032423 1.514763 O -0.938365 -0.426048 -0.715190 C 0.179086 1.717469 -0.364282 O 1.332471 2.353352 -0.019465 H -0.133417 1.998446 -1.381203 H -0.591412 2.124196 0.309964 N -2.079980 -0.265019 0.039215 O -3.006868 -0.886063 -0.375987 O -2.031656 0.458618 0.997713 Rotational constants (GHz): 1.6654200 0.8915200 0.7443200 Vibrational harmonic frequencies (cm-1): 53.0447 79.0452 117.7059 142.1384 175.7278 243.3703 261.9616 328.5874 368.5100 410.2276 425.0644 542.8815 585.2400 678.6538 700.3664 752.3366 762.9640 822.7701 855.7665 886.8903 902.8163 933.2584 961.9406 967.1489 1001.7228 1042.5639 1050.5936 1088.8967 1090.2068 1137.8869 1205.2920 1234.8282 1247.1038 1273.3166 1282.6690 1324.2318 1346.5826 1350.9551 1368.2976 1370.5315 1391.4652 1404.6343 1472.6652 1477.3422 1496.7588 1512.2272 1748.3702 2971.4872 3004.5890 3068.8874 3075.3120 3079.0439 3093.5385 3132.7348 3135.7854 3141.6920 3148.1792 Zero-point correction (Hartree): 0.167967 1-ONO2-cycpent-methoxy.a.tdpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08439299 Electronic state : 2-A Cartesian coordinates (Angs): C -0.677406 -0.509055 1.157231 C -1.717088 -1.558856 0.764475 C -2.481514 -0.860442 -0.357291 C -1.361300 -0.225264 -1.183385 C -0.274955 0.176649 -0.158007 H -1.144688 0.246880 1.791749 H 0.179089 -0.905512 1.695412 H -2.345818 -1.859791 1.599920 H -1.221381 -2.451494 0.377121 H -3.120372 -0.081539 0.061666 H -3.102245 -1.530682 -0.948280 H -1.687024 0.626282 -1.778010 H -0.930964 -0.964169 -1.859040 O 0.941995 -0.389308 -0.735627 C -0.158819 1.702276 -0.062532 O -1.369701 2.297616 0.120727 H 0.444449 2.007905 0.806775 H 0.355047 2.114710 -0.943407 N 2.120270 -0.241959 -0.036420 O 3.037714 -0.803838 -0.545572 O 2.109804 0.412939 0.971484 Rotational constants (GHz): 1.7535700 0.8650400 0.7265400 Vibrational harmonic frequencies (cm-1): 39.6507 76.4823 117.6348 144.3351 184.4022 241.7366 269.7870 325.9293 351.0575 406.6491 429.2387 537.1496 585.5228 684.1201 742.6139 769.9497 782.0606 822.8804 854.3592 869.3391 906.0377 936.0771 961.6041 978.9635 1012.4457 1044.1419 1065.8161 1090.7116 1096.3354 1128.3084 1205.4321 1233.8211 1249.4863 1268.0046 1291.9821 1325.9794 1336.9273 1351.5848 1366.3353 1369.8990 1390.9512 1407.7158 1478.9782 1487.4033 1496.5967 1513.3171 1748.8182 2971.4872 3007.5257 3066.9453 3078.4539 3080.7208 3088.4750 3132.2024 3134.7705 3143.8362 3158.0860 Zero-point correction (Hartree): 0.168222 1-ONO2-cycpent-methoxy.a.tutp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08335713 Electronic state : 2-A Cartesian coordinates (Angs): C -0.724456 0.363864 1.242845 C -1.659681 1.461366 0.725963 C -1.061091 1.838099 -0.632465 C -0.640226 0.488340 -1.221867 C -0.325506 -0.422273 -0.017182 H 0.161306 0.807356 1.693284 H -1.191768 -0.284653 1.983230 H -1.728095 2.303525 1.411656 H -2.661059 1.052394 0.587873 H -0.189389 2.474533 -0.493554 H -1.768414 2.363614 -1.270926 H 0.199730 0.551302 -1.910281 H -1.479873 0.047541 -1.762265 O 1.035942 -0.940567 0.024340 C -1.084280 -1.752644 -0.110916 O -2.437245 -1.610121 -0.094057 H -0.810676 -2.289967 -1.033630 H -0.793133 -2.427856 0.708507 N 2.083874 -0.050387 0.030485 O 1.835067 1.121658 -0.030000 O 3.146947 -0.584169 0.094023 Rotational constants (GHz): 1.7513200 0.9292900 0.7246900 Vibrational harmonic frequencies (cm-1): 66.8741 89.0280 120.6940 139.4482 168.1521 247.4113 280.9430 341.2005 353.3480 391.8096 407.8342 439.7000 536.3250 584.4972 703.1021 753.5995 775.6563 820.8404 846.4816 861.8615 894.9340 927.3157 961.8598 964.7949 1007.3035 1047.6065 1050.3195 1078.7334 1095.4528 1151.1302 1205.9750 1236.0248 1256.7830 1263.4230 1287.6361 1328.0079 1344.4908 1353.9069 1359.6610 1374.3088 1399.9074 1412.6147 1478.7052 1487.6417 1496.8625 1515.2192 1750.2672 2965.7440 2991.6911 3075.3583 3082.7312 3093.0572 3100.2240 3130.6328 3137.2920 3144.8445 3152.3085 Zero-point correction (Hartree): 0.167522 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------- 1-ONO2-cycpent-methoxy_ts1.a.tdmm 2.615e+42 0.00 0.00 2.615e+42 36.4 1-ONO2-cycpent-methoxy_ts1.a.tupp 2.342e+42 0.04 0.04 2.207e+42 30.7 1-ONO2-cycpent-methoxy_ts1.a.pdpm 2.141e+42 0.61 0.61 7.625e+41 10.6 1-ONO2-cycpent-methoxy_ts1.a.tutm 1.777e+42 0.51 0.51 7.453e+41 10.4 1-ONO2-cycpent-methoxy_ts1.a.mdmm 3.295e+42 1.32 1.32 3.544e+41 4.93 1-ONO2-cycpent-methoxy_ts1.a.pdmp 2.412e+42 1.21 1.21 3.149e+41 4.38 1-ONO2-cycpent-methoxy_ts1.a.mupt 4.246e+42 2.09 2.09 1.238e+41 1.72 1-ONO2-cycpent-methoxy_ts1.a.mutt 1.815e+42 2.34 2.34 3.460e+40 0.482 1-ONO2-cycpent-methoxy_ts1.a.putp 1.983e+42 2.50 2.50 2.921e+40 0.407 Total 7.186e+42 100 1-ONO2-cycpent-methoxy_ts1.a.mdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06121653 Electronic state : 2-A Cartesian coordinates (Angs): C 1.439474 0.239232 -1.152734 C 2.527364 -0.757047 -0.726573 C 2.346500 -0.862291 0.789380 C 0.824379 -0.884169 0.973963 C 0.333038 0.010738 -0.144486 H 1.790224 1.269562 -1.081608 H 1.075366 0.093552 -2.167390 H 3.524193 -0.435293 -1.019096 H 2.339727 -1.729078 -1.185583 H 2.766576 0.019386 1.276808 H 2.824861 -1.738136 1.222071 H 0.491096 -0.565673 1.958861 H 0.429391 -1.891150 0.807556 O -0.847057 -0.270946 -0.816431 C 0.079039 1.871445 0.758369 O -0.197683 2.622508 -0.177608 H -0.697177 1.516478 1.450591 H 1.113525 1.809139 1.141928 N -1.994152 -0.568973 -0.063927 O -1.908613 -0.520733 1.127252 O -2.921333 -0.840007 -0.751235 Rotational constants (GHz): 1.5565000 0.8607600 0.7269400 Vibrational harmonic frequencies (cm-1): i363.4204 47.5667 71.0863 89.4765 148.6019 157.8833 218.5486 246.3387 269.6070 315.4704 357.6981 420.5442 467.8843 562.6146 634.7377 685.7745 753.5393 803.6566 810.5164 853.7378 877.3751 905.9204 912.9662 929.6516 978.5189 1044.5428 1052.1833 1088.3504 1125.3118 1188.1838 1214.4900 1226.4485 1240.8984 1252.8178 1273.1644 1316.5984 1339.9534 1344.6514 1361.9156 1403.2311 1470.8838 1478.0137 1488.2890 1497.3945 1512.7907 1629.4987 1782.0287 2929.4114 3035.0531 3052.3835 3071.9802 3079.1307 3087.6118 3135.1152 3137.6572 3140.2267 3146.5236 Zero-point correction (Hartree): 0.165546 1-ONO2-cycpent-methoxy_ts1.a.mupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.05970717 Electronic state : 2-A Cartesian coordinates (Angs): C 1.527907 -0.104979 1.293412 C 2.772368 0.047564 0.417721 C 2.434450 -0.771651 -0.835164 C 0.912739 -0.622185 -1.044339 C 0.406346 -0.115290 0.289207 H 1.534001 -1.074765 1.803008 H 1.408360 0.663544 2.055850 H 3.672586 -0.302795 0.917219 H 2.926535 1.096092 0.163521 H 2.670360 -1.820049 -0.651685 H 3.003231 -0.457676 -1.707093 H 0.439740 -1.568077 -1.298448 H 0.653395 0.076726 -1.839528 O -0.766435 -0.541634 0.874327 C -0.010633 1.910722 0.045230 O -0.969857 1.940429 -0.727066 H -0.162730 2.029022 1.129773 H 1.008839 2.123174 -0.318110 N -1.948305 -0.582715 0.069632 O -2.924697 -0.529447 0.736829 O -1.810916 -0.713258 -1.101381 Rotational constants (GHz): 1.8887400 0.8095800 0.7550700 Vibrational harmonic frequencies (cm-1): i349.6784 40.5200 74.0583 86.9531 137.7093 166.3628 194.0906 234.8268 259.6811 288.3961 369.8110 374.1858 456.9044 579.4917 650.4176 704.8705 721.4227 780.9111 808.9336 851.0334 862.3380 876.3132 909.5803 932.3723 985.7272 1033.9801 1060.1022 1099.7717 1147.6717 1191.1191 1206.8888 1230.0448 1247.5290 1256.2540 1275.0061 1304.6749 1340.3443 1345.9651 1362.5380 1411.4658 1471.9600 1478.5416 1482.3215 1501.1674 1517.1467 1627.1713 1808.7244 2939.6541 3013.5517 3038.3561 3083.4558 3090.7243 3091.6845 3119.0928 3132.9843 3139.7001 3148.2292 Zero-point correction (Hartree): 0.165269 1-ONO2-cycpent-methoxy_ts1.a.mutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.05922968 Electronic state : 2-A Cartesian coordinates (Angs): C 0.807499 -0.659399 1.271328 C 1.914596 -1.487460 0.610300 C 1.401418 -1.696381 -0.820903 C 0.778298 -0.342432 -1.190643 C 0.302397 0.196999 0.136716 H -0.009629 -1.305852 1.601921 H 1.132681 -0.073962 2.131728 H 2.105153 -2.419890 1.136421 H 2.846501 -0.919034 0.593580 H 0.629334 -2.465651 -0.822805 H 2.185562 -1.996894 -1.511829 H -0.033612 -0.409936 -1.911590 H 1.522782 0.337247 -1.608736 O -0.982747 0.734547 0.248871 C 1.280509 1.954916 0.417345 O 1.110755 2.593063 -0.625872 H 0.701068 2.192563 1.323192 H 2.229794 1.418362 0.590352 N -2.045768 -0.165206 0.010198 O -3.108322 0.349611 0.091368 O -1.756880 -1.301967 -0.231678 Rotational constants (GHz): 1.3868700 0.9963300 0.7094700 Vibrational harmonic frequencies (cm-1): i439.9910 69.5721 96.0109 101.7685 120.4155 173.5266 188.6043 264.0866 279.2884 321.5780 399.3061 425.7093 465.2579 559.3215 652.0216 688.9507 706.7557 786.8975 796.5258 850.3365 862.5176 872.2182 911.3929 921.5763 971.6034 1036.8982 1042.5358 1094.8361 1133.9690 1191.0185 1204.7678 1216.3559 1236.7434 1252.4921 1264.0290 1315.4554 1338.5942 1342.8075 1358.5791 1407.2244 1463.5521 1473.4156 1481.8140 1496.1255 1511.3738 1605.3664 1777.1888 2929.5407 3011.7566 3061.4907 3072.5556 3079.5070 3090.3879 3110.4954 3137.4251 3139.5070 3147.9489 Zero-point correction (Hartree): 0.165192 1-ONO2-cycpent-methoxy_ts1.a.pdmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06124219 Electronic state : 2-A Cartesian coordinates (Angs): C 1.560999 -0.266879 -1.257826 C 2.752355 -0.669551 -0.375411 C 2.440739 -0.018033 0.974089 C 0.934232 -0.239545 1.141307 C 0.423706 -0.100071 -0.273006 H 1.760348 0.680266 -1.766452 H 1.307625 -0.997272 -2.024320 H 3.705877 -0.358839 -0.796280 H 2.772627 -1.754172 -0.260559 H 2.660427 1.050535 0.933892 H 3.012682 -0.440871 1.796805 H 0.448110 0.443745 1.832808 H 0.732869 -1.257323 1.487143 O -0.719604 -0.710198 -0.741327 C -0.126016 1.911104 -0.456243 O -1.118301 2.026935 0.259472 H 0.866631 2.253599 -0.113413 H -0.228266 1.782658 -1.546698 N -1.895604 -0.667087 0.070686 O -1.746505 -0.606663 1.246707 O -2.876313 -0.764431 -0.584251 Rotational constants (GHz): 1.8465900 0.8176400 0.7554300 Vibrational harmonic frequencies (cm-1): i325.2804 46.9865 80.6128 116.8674 139.9627 170.6726 200.8035 251.7510 283.0257 297.1802 364.2481 371.7362 465.1166 568.8051 647.9755 690.6013 734.8082 778.1518 816.1050 850.7345 874.5574 883.4664 916.8460 928.7582 980.0495 1042.3237 1048.0941 1093.8176 1137.2616 1187.3867 1221.7018 1230.1987 1241.9349 1254.3369 1274.2998 1314.7989 1340.9452 1343.4880 1361.0072 1410.5571 1470.0189 1477.3806 1482.8771 1497.7910 1512.5394 1638.4332 1808.3191 2926.7068 3001.2189 3053.2347 3058.0000 3074.3411 3081.9288 3126.0228 3137.3516 3142.6366 3146.4509 Zero-point correction (Hartree): 0.165389 1-ONO2-cycpent-methoxy_ts1.a.pdpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06247918 Electronic state : 2-A Cartesian coordinates (Angs): C -0.958738 -0.968423 0.874253 C -2.406060 -1.178719 0.393246 C -2.740701 0.100503 -0.380622 C -1.444683 0.395839 -1.138037 C -0.375606 -0.025077 -0.161702 H -0.934868 -0.511877 1.865076 H -0.382577 -1.889091 0.937227 H -3.090542 -1.377035 1.215001 H -2.443139 -2.031494 -0.286053 H -2.967452 0.912023 0.312926 H -3.593608 -0.014078 -1.045231 H -1.314261 1.426844 -1.462749 H -1.368702 -0.244634 -2.022014 O 0.776598 -0.353900 -0.851981 C 0.050616 1.731097 0.832557 O 0.805472 2.304615 0.040771 H -1.020357 1.994879 0.877549 H 0.449803 1.240919 1.730438 N 1.936586 -0.602306 -0.095788 O 1.830252 -0.599356 1.094072 O 2.882757 -0.804062 -0.779090 Rotational constants (GHz): 1.7600400 0.8522300 0.7317200 Vibrational harmonic frequencies (cm-1): i375.4326 48.7087 80.1251 111.6861 142.6546 157.6549 241.5124 250.2234 298.8388 317.0134 347.6447 417.0551 470.5953 564.4066 651.6968 692.2274 736.5039 801.8340 813.8761 862.2983 870.7516 899.3437 910.2451 929.6110 976.5975 1043.6536 1046.5397 1100.4275 1130.7427 1186.5568 1203.0555 1235.0224 1244.0695 1252.3491 1267.5634 1311.3150 1338.9612 1342.0893 1359.2583 1409.6691 1469.5614 1474.7275 1484.0312 1497.9989 1512.6615 1616.2898 1788.2610 2943.3874 3039.4335 3051.4249 3074.4106 3078.5488 3082.0600 3128.6989 3133.8772 3139.8947 3145.1016 Zero-point correction (Hartree): 0.165679 1-ONO2-cycpent-methoxy_ts1.a.putp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.05907113 Electronic state : 2-A Cartesian coordinates (Angs): C -0.897043 -0.260563 -1.188351 C -1.981127 -1.249107 -0.746210 C -1.371657 -1.922615 0.491112 C -0.665340 -0.776159 1.232321 C -0.297771 0.180965 0.119742 H -0.125910 -0.776994 -1.765640 H -1.254091 0.582493 -1.776368 H -2.242249 -1.957962 -1.528225 H -2.889957 -0.709836 -0.472552 H -0.628573 -2.655504 0.177074 H -2.109753 -2.427509 1.110067 H 0.212458 -1.090892 1.793179 H -1.345438 -0.293960 1.939136 O 0.977719 0.752226 0.113534 C -1.294263 1.883102 0.583836 O -1.093269 2.660024 -0.354284 H -2.249958 1.335803 0.655524 H -0.740989 1.988498 1.531495 N 2.047684 -0.149409 -0.072474 O 1.771833 -1.306180 -0.218291 O 3.104201 0.383678 -0.054843 Rotational constants (GHz): 1.3921700 1.0061400 0.7007900 Vibrational harmonic frequencies (cm-1): i439.4730 70.5975 74.6463 109.5470 120.4427 165.3118 208.4649 264.3691 288.6387 324.2516 396.0158 422.0115 463.3835 561.0229 659.7852 695.4196 705.9538 789.3409 796.6275 846.6486 863.1361 875.4598 912.6979 922.0520 972.8101 1036.6854 1042.1719 1094.3320 1134.6616 1191.5047 1205.3802 1215.7471 1240.1983 1254.3707 1266.4217 1315.3277 1340.6255 1343.0637 1359.4146 1406.8537 1464.7847 1475.3761 1478.0983 1496.5411 1511.4972 1603.7646 1775.7725 2931.7140 3009.9708 3058.8013 3066.0792 3075.6859 3089.4251 3131.7343 3136.2595 3140.3923 3147.0368 Zero-point correction (Hartree): 0.165277 1-ONO2-cycpent-methoxy_ts1.a.tdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.22260197 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.11334060 T1 diagnostic: 0.022091 E(MP2/Aug-CC-pVTZ) (Hartree): -589.07479931 E(MP3/Aug-CC-pVTZ) (Hartree): -589.09072434 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.08778639 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.09967130 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.90643919 E(UHF/Aug-CC-pVTZ) (Hartree): -586.89073802 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06337057 Electronic state : 2-A Cartesian coordinates (Angs): C 1.269771 -0.594492 -1.217672 C 2.203633 -1.428468 -0.327262 C 2.108179 -0.728468 1.029778 C 0.615397 -0.413822 1.168853 C 0.206797 -0.105863 -0.254262 H 1.811342 0.261251 -1.622001 H 0.826402 -1.146189 -2.043970 H 3.216964 -1.470053 -0.719952 H 1.828530 -2.450430 -0.247691 H 2.667811 0.206688 1.005119 H 2.478619 -1.332393 1.855212 H 0.401677 0.396273 1.859975 H 0.061103 -1.297194 1.502551 O -1.051231 -0.451476 -0.736497 C 0.327345 1.969576 -0.407196 O 1.484401 2.224202 -0.061941 H 0.061683 1.905543 -1.476010 H -0.511538 2.135705 0.283305 N -2.176547 -0.210550 0.073930 O -2.014491 0.396251 1.088736 O -3.167866 -0.659742 -0.398733 Rotational constants (GHz): 1.6929800 0.8226400 0.7113600 Vibrational harmonic frequencies (cm-1): i341.0650 53.4439 83.7327 104.1447 122.9686 165.3283 211.0722 224.1732 290.3731 337.2477 356.2172 401.8326 459.6478 561.6138 645.5732 665.4299 747.5005 799.5488 809.8789 858.3031 879.3178 903.4382 915.8304 929.5885 977.5222 1043.7695 1054.5537 1081.5040 1132.2854 1190.0875 1214.5281 1224.3933 1250.5512 1255.8558 1272.6107 1324.6977 1340.6290 1349.4009 1362.2391 1399.5599 1463.2237 1471.1495 1481.0371 1494.7842 1509.9506 1627.6440 1782.6111 2945.8620 3037.3302 3046.3804 3072.0749 3084.9346 3091.1462 3136.8000 3142.0445 3147.3259 3153.7078 Zero-point correction (Hartree): 0.165596 1-ONO2-cycpent-methoxy_ts1.a.tupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.22185520 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.11297213 T1 diagnostic: 0.027305 E(MP2/Aug-CC-pVTZ) (Hartree): -589.06349559 E(MP3/Aug-CC-pVTZ) (Hartree): -589.08541555 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.08430338 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.10087244 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.91508672 E(UHF/Aug-CC-pVTZ) (Hartree): -586.89121314 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06337950 Electronic state : 2-A Cartesian coordinates (Angs): C -1.270878 -0.358438 -1.265054 C -2.495779 -0.672675 -0.405415 C -1.905436 -1.453028 0.772604 C -0.578814 -0.735930 1.085171 C -0.194518 -0.102700 -0.238493 H -0.974436 -1.233694 -1.851418 H -1.407137 0.479058 -1.946515 H -3.248446 -1.235061 -0.953292 H -2.940234 0.258644 -0.058117 H -1.701546 -2.481120 0.468811 H -2.564845 -1.484937 1.636832 H 0.196037 -1.408207 1.447325 H -0.719450 0.038320 1.839071 O 1.054804 -0.331958 -0.806277 C -0.319228 1.946312 0.012366 O -1.519210 2.162919 0.218287 H 0.394596 1.940259 0.846820 H 0.114252 2.118752 -0.987136 N 2.193703 -0.181594 0.006025 O 3.186650 -0.511835 -0.552621 O 2.038156 0.248111 1.109157 Rotational constants (GHz): 1.7707100 0.8105700 0.7070800 Vibrational harmonic frequencies (cm-1): i359.1556 56.9917 78.7801 114.5097 134.2862 154.0190 213.2866 226.1547 285.9434 337.5182 350.1138 409.8573 451.9796 563.2354 656.8761 677.7777 734.0884 798.3143 814.6047 858.9313 870.5349 902.2647 911.1264 931.1473 981.3945 1047.5530 1055.5285 1090.4221 1134.7938 1193.3867 1200.9071 1234.9932 1249.2562 1255.8498 1273.7079 1314.8519 1340.4832 1349.8142 1362.1620 1402.0446 1466.0363 1470.3641 1477.3238 1496.9603 1512.1190 1620.2802 1782.2605 2948.6735 3046.9079 3050.5716 3073.3604 3090.9088 3099.7871 3130.8352 3134.3848 3143.7739 3152.6013 Zero-point correction (Hartree): 0.165661 1-ONO2-cycpent-methoxy_ts1.a.tutm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06223182 Electronic state : 2-A Cartesian coordinates (Angs): C 0.721330 -0.412865 1.250446 C 1.761411 -1.396315 0.706921 C 1.159175 -1.849696 -0.629750 C 0.581701 -0.555327 -1.223871 C 0.211791 0.251595 -0.000850 H -0.110247 -0.947694 1.717666 H 1.118063 0.299343 1.972031 H 1.950656 -2.220235 1.391049 H 2.698546 -0.866999 0.533603 H 0.351846 -2.560501 -0.451121 H 1.888601 -2.316557 -1.287368 H -0.273070 -0.709059 -1.879661 H 1.353001 -0.026217 -1.786025 O -1.026732 0.901147 0.047600 C 1.286091 1.960869 -0.133104 O 2.466046 1.583464 -0.107774 H 0.804997 2.224703 -1.088265 H 0.820623 2.399634 0.762359 N -2.168046 0.061493 0.036067 O -1.976258 -1.118255 0.011377 O -3.182516 0.671589 0.054361 Rotational constants (GHz): 1.7149300 0.8789600 0.6880000 Vibrational harmonic frequencies (cm-1): i425.1089 69.4110 90.8208 104.9246 130.7865 146.1511 215.6176 259.0342 293.5322 315.7075 400.6893 414.6796 457.0972 557.7064 660.6200 674.8308 697.7649 783.2888 793.7026 849.8806 862.9296 868.0902 915.1304 922.5780 972.3251 1037.6926 1043.3637 1094.9475 1139.7822 1197.0133 1203.8934 1215.3628 1242.7734 1248.7390 1265.4800 1321.0165 1341.6981 1346.2526 1360.0355 1405.8107 1459.8996 1463.0197 1468.5161 1494.9646 1509.3553 1606.6496 1779.5629 2950.7265 3029.9559 3060.9252 3076.3227 3085.4409 3090.9455 3125.6884 3134.0049 3141.7546 3149.4991 Zero-point correction (Hartree): 0.165277 ################################################################################# 1-ONO2-cyclohexyl-1-methoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 1-ONO2-cychex-methoxy.tdpt 3.875e+42 0.00 0.00 3.875e+42 60.7 1-ONO2-cychex-methoxy.mdmm 4.927e+42 0.57 0.57 1.880e+42 29.4 1-ONO2-cychex-methoxy.mumt 4.571e+42 1.46 1.46 3.876e+41 6.07 1-ONO2-cychex-methoxy.pdtm 2.689e+42 1.96 1.96 9.884e+40 1.55 1-ONO2-cychex-methoxy.tumm 3.866e+42 2.45 2.45 6.169e+40 0.966 1-ONO2-cychex-methoxy.pumm 2.040e+42 2.12 2.12 5.677e+40 0.889 1-ONO2-cychex-methoxy.putt 3.558e+42 2.96 2.96 2.409e+40 0.377 1-ONO2-cychex-methoxy.tdtt 4.376e+42 5.36 5.36 5.090e+38 0.00797 1-ONO2-cychex-methoxy.mdtp 4.496e+42 7.27 7.27 2.108e+37 0.00033 Total 6.384e+42 100 1-ONO2-cychex-methoxy.mdmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.40030903 Electronic state : 2-A Cartesian coordinates (Angs): C 1.151990 1.169008 -0.713154 C 2.143045 0.107192 -1.182173 C 2.759178 -0.635464 0.000747 C 1.676686 -1.229903 0.898236 C 0.707269 -0.151049 1.375656 C 0.070917 0.600078 0.208777 H 1.677650 1.939962 -0.142654 H 0.663610 1.660234 -1.555318 H 2.919958 0.581361 -1.781926 H 1.628329 -0.603221 -1.831245 H 3.365968 0.060732 0.588583 H 3.429220 -1.418654 -0.353827 H 2.122600 -1.722424 1.762060 H 1.126534 -1.997033 0.346939 H 1.258401 0.595017 1.956190 H -0.056451 -0.564008 2.030503 O -0.634517 -0.294949 -0.707276 C -0.845917 1.729849 0.683977 O -1.483200 2.405567 -0.309609 H -1.638741 1.345733 1.344554 H -0.264325 2.424771 1.308543 N -1.687867 -1.045308 -0.246144 O -2.078723 -0.864835 0.876618 O -2.103147 -1.811231 -1.057458 Rotational constants (GHz): 1.2499100 0.8351200 0.6674400 Vibrational harmonic frequencies (cm-1): 44.8091 69.8175 95.9115 151.6375 168.7573 231.6406 273.0704 295.7746 333.6106 352.6950 402.3356 413.2265 482.1384 519.3841 554.5575 635.3243 646.1871 762.1432 790.5911 810.8122 821.7246 864.9185 870.6836 921.3220 943.5346 947.8830 972.2491 990.6698 1050.5061 1087.7449 1088.8172 1102.6619 1108.8451 1156.6711 1185.0091 1200.9412 1269.6741 1290.7228 1306.5221 1319.2583 1359.4002 1364.5007 1370.7666 1379.4427 1388.2879 1391.6830 1405.4652 1416.5663 1479.6137 1489.0691 1492.4191 1498.2998 1509.4365 1744.6338 2975.6120 3004.2229 3039.1267 3051.5533 3057.6065 3062.8482 3072.9833 3106.2683 3110.1755 3112.9587 3119.0654 3138.6011 Zero-point correction (Hartree): 0.197461 1-ONO2-cychex-methoxy.mdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.38969783 Electronic state : 2-A Cartesian coordinates (Angs): C 0.586360 0.629223 -1.167502 C 1.742756 -0.353197 -1.358177 C 2.669672 -0.358521 -0.148825 C 1.903111 -0.788776 1.095663 C 0.759950 0.180494 1.399564 C -0.091393 0.665300 0.213518 H 0.978684 1.635240 -1.338600 H -0.187869 0.489103 -1.921661 H 2.290187 -0.059204 -2.254383 H 1.369588 -1.360993 -1.526456 H 3.086505 0.643774 0.002380 H 3.511561 -1.028658 -0.322032 H 2.565153 -0.815883 1.961868 H 1.521246 -1.797051 0.949900 H 1.203795 1.075653 1.846511 H 0.086828 -0.227687 2.155298 O -1.422625 0.043294 0.204373 C -0.542713 2.106383 0.511333 O -1.277383 2.700644 -0.468945 H -1.100032 2.147154 1.459216 H 0.348833 2.734499 0.663974 N -1.534337 -1.293980 -0.056911 O -0.526722 -1.919614 -0.243685 O -2.660841 -1.682264 -0.060629 Rotational constants (GHz): 1.1088900 0.9281600 0.6546600 Vibrational harmonic frequencies (cm-1): 59.0153 77.6876 95.3957 132.7300 169.7637 211.2398 229.9364 310.2315 342.0859 364.1709 376.4816 434.5679 465.8688 505.3938 558.8888 614.1968 636.4889 765.9114 770.1573 792.3297 823.0167 849.0297 870.6891 927.9169 939.6859 956.9715 986.3135 993.1143 1049.4988 1086.3835 1092.5999 1102.6380 1147.4606 1170.0464 1185.4716 1195.5060 1258.7557 1304.1928 1309.0194 1324.4404 1362.9357 1367.2701 1387.2160 1391.8181 1394.0038 1399.3503 1410.8310 1421.2425 1474.5584 1479.6983 1495.2540 1499.2232 1514.0227 1747.8369 2974.0314 3010.3579 3028.2427 3042.4902 3057.7841 3080.2305 3081.8250 3098.9511 3105.2837 3115.0691 3136.7136 3139.8235 Zero-point correction (Hartree): 0.197520 1-ONO2-cychex-methoxy.mumt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39871181 Electronic state : 2-A Cartesian coordinates (Angs): C 0.541827 -1.252497 0.425773 C 2.017995 -1.258906 0.834978 C 2.919439 -0.730629 -0.274742 C 2.479277 0.665298 -0.702721 C 1.017656 0.663674 -1.142361 C 0.082757 0.122388 -0.058508 H 0.396739 -1.951185 -0.402560 H -0.077309 -1.592398 1.252847 H 2.298564 -2.276517 1.106378 H 2.159045 -0.654067 1.734835 H 2.862955 -1.403425 -1.135502 H 3.958543 -0.720161 0.054594 H 3.094379 1.027810 -1.525938 H 2.626833 1.366338 0.123301 H 0.905888 0.024617 -2.020687 H 0.680931 1.662802 -1.418778 O -1.167832 0.035140 -0.816695 C -0.059479 1.136147 1.082088 O -0.453068 2.380186 0.694783 H -0.784512 0.790143 1.833488 H 0.888917 1.213828 1.632835 N -2.302994 -0.437016 -0.203976 O -3.232212 -0.515615 -0.943546 O -2.257745 -0.712401 0.966204 Rotational constants (GHz): 1.6013000 0.6671000 0.6021800 Vibrational harmonic frequencies (cm-1): 51.7064 67.9147 111.5671 149.5635 163.4147 237.0314 274.5088 299.5611 316.1413 344.8441 382.9040 401.0169 449.9746 509.2214 560.4179 572.4408 663.6749 748.6652 798.8947 815.9127 820.9132 847.3597 871.1683 922.8924 941.3638 960.1763 971.7888 998.8472 1023.4020 1065.0323 1092.1615 1098.7599 1126.6472 1155.2933 1189.0380 1202.9598 1271.4142 1288.4581 1305.1595 1331.1851 1358.7070 1366.3698 1369.6615 1374.1826 1387.1665 1394.9374 1402.4093 1414.6069 1489.0738 1492.0434 1497.9585 1503.8926 1515.3520 1744.3017 2988.3869 3011.8117 3045.3844 3053.8586 3058.4947 3064.0701 3071.3015 3106.7142 3108.3440 3111.1065 3124.1283 3139.6546 Zero-point correction (Hartree): 0.197283 1-ONO2-cychex-methoxy.pdtm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39879712 Electronic state : 2-A Cartesian coordinates (Angs): C 1.287902 0.668202 -1.214577 C 2.309854 -0.438939 -0.970472 C 2.754741 -0.451242 0.489691 C 1.554712 -0.576991 1.424791 C 0.535602 0.533784 1.180703 C 0.083844 0.581275 -0.273037 H 1.756534 1.639180 -1.034457 H 0.933576 0.661341 -2.247419 H 3.164698 -0.290432 -1.630403 H 1.869469 -1.403410 -1.227990 H 3.286229 0.479415 0.712856 H 3.456795 -1.266911 0.662634 H 1.876261 -0.545101 2.465591 H 1.077971 -1.548782 1.272288 H 0.985703 1.507471 1.395347 H -0.325922 0.445741 1.837451 O -0.498413 -0.698294 -0.689838 C -0.887707 1.737446 -0.569624 O -1.598767 2.232575 0.482316 H -0.288437 2.604313 -0.899313 H -1.532442 1.479803 -1.420414 N -1.664062 -1.113932 -0.086766 O -1.956876 -2.235941 -0.362519 O -2.251655 -0.334130 0.609584 Rotational constants (GHz): 1.2958100 0.8221400 0.6682700 Vibrational harmonic frequencies (cm-1): 56.6835 90.0596 119.3912 155.5592 175.6716 211.8370 261.4314 293.9655 331.5397 354.7576 398.0369 436.5303 492.3479 507.2733 557.7166 623.2203 762.1065 768.9627 792.1613 822.4265 839.8526 860.0900 875.4224 934.4853 946.4163 962.3687 978.5958 983.4622 1053.2372 1093.5261 1109.0090 1114.0141 1130.9077 1168.3658 1186.1288 1213.0894 1247.2393 1289.5703 1305.8507 1317.1957 1357.2282 1376.3025 1379.2699 1384.4136 1387.1365 1390.5547 1407.4835 1410.1822 1475.9210 1488.2239 1491.7990 1496.4296 1508.1857 1748.0757 2953.7890 3023.1589 3039.3399 3054.8150 3058.7823 3066.7777 3073.8309 3102.5911 3106.6101 3111.4858 3118.9276 3149.1640 Zero-point correction (Hartree): 0.198157 1-ONO2-cychex-methoxy.pumm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39867044 Electronic state : 2-A Cartesian coordinates (Angs): C 0.504025 0.223032 1.166630 C 1.954135 0.706938 1.181427 C 2.899292 -0.361445 0.642572 C 2.498472 -0.766111 -0.772227 C 1.040702 -1.220249 -0.830046 C 0.077329 -0.188613 -0.236142 H 0.407804 -0.657692 1.807006 H -0.157144 0.998096 1.544203 H 2.225794 0.981219 2.200348 H 2.039708 1.616216 0.580402 H 2.859605 -1.239460 1.293965 H 3.928501 -0.002351 0.653321 H 3.131344 -1.574541 -1.138167 H 2.663858 0.078493 -1.446589 H 0.926388 -2.143002 -0.258233 H 0.736932 -1.439602 -1.856041 O -1.155813 -0.979073 -0.191398 C -0.087812 0.997754 -1.207051 O -0.309384 2.223235 -0.654881 H 0.861140 1.135811 -1.752310 H -0.832578 0.745763 -1.973579 N -2.315173 -0.359086 0.220999 O -2.293336 0.827666 0.395258 O -3.229217 -1.113477 0.341983 Rotational constants (GHz): 1.6784500 0.6749000 0.6103500 Vibrational harmonic frequencies (cm-1): 62.9699 110.9153 124.6644 150.7192 167.8465 223.1725 292.5075 305.4242 315.2441 367.2275 379.3111 433.5184 446.9197 511.1061 553.1802 659.5618 749.6025 765.8532 798.1004 822.3853 831.6018 863.3952 877.3030 934.3971 947.1775 960.5684 984.3582 1002.5594 1047.2651 1065.4697 1096.9015 1113.0655 1128.9462 1168.9977 1199.5956 1220.2190 1258.6829 1285.1107 1304.2747 1330.9570 1351.7144 1369.0170 1373.2598 1383.6713 1386.3505 1387.3333 1402.5082 1409.9702 1484.8135 1491.1844 1496.7656 1502.0953 1513.7647 1749.4241 2970.6515 3025.1736 3045.7732 3055.0870 3058.4370 3062.9468 3067.4439 3103.9656 3107.7969 3111.4644 3114.0430 3155.0281 Zero-point correction (Hartree): 0.198293 1-ONO2-cychex-methoxy.putt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39680959 Electronic state : 2-A Cartesian coordinates (Angs): C -0.533441 0.051269 -1.223900 C -2.053070 -0.127813 -1.254155 C -2.495893 -1.208796 -0.271853 C -2.053423 -0.869257 1.148745 C -0.536303 -0.669688 1.225745 C -0.047097 0.342549 0.191420 H -0.068491 -0.864481 -1.581814 H -0.220914 0.869228 -1.872140 H -2.356964 -0.385903 -2.268191 H -2.553306 0.814375 -1.013667 H -2.051104 -2.163341 -0.567396 H -3.578144 -1.334990 -0.307447 H -2.337455 -1.663856 1.838471 H -2.578591 0.028348 1.485956 H -0.050850 -1.625773 1.044251 H -0.237752 -0.333020 2.221256 O 1.411769 0.498882 0.244678 C -0.447709 1.760097 0.632983 O -0.187711 2.751596 -0.261767 H -1.532238 1.797009 0.817586 H 0.017771 1.996545 1.600617 N 2.236884 -0.550816 -0.088900 O 3.391307 -0.265415 -0.024103 O 1.746069 -1.603637 -0.392444 Rotational constants (GHz): 1.3554200 0.7518900 0.6112800 Vibrational harmonic frequencies (cm-1): 55.6791 85.0860 97.0039 141.0674 194.0790 228.2863 292.3922 307.1279 316.0473 360.7052 368.8872 409.7040 454.4512 506.0943 561.4361 614.5244 699.0237 761.2384 793.4871 802.0276 820.3821 844.5328 866.0107 926.5564 948.3521 954.2638 974.6401 1006.8423 1028.8566 1053.0682 1091.5936 1101.1603 1128.9239 1157.4828 1193.1630 1207.8442 1261.5234 1283.8019 1305.9035 1335.7359 1356.3489 1365.9877 1369.4615 1381.3029 1387.1833 1392.3450 1399.5206 1406.4934 1490.4269 1492.9457 1500.6993 1504.3122 1516.6685 1746.9343 2985.0012 3015.2713 3047.5026 3055.1338 3059.3707 3071.1750 3097.4756 3106.7952 3108.8149 3111.7977 3147.9611 3153.1848 Zero-point correction (Hartree): 0.197766 1-ONO2-cychex-methoxy.tdpt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.40145144 Electronic state : 2-A Cartesian coordinates (Angs): C -0.538812 0.107672 1.280081 C -1.243426 -1.246925 1.261893 C -2.440125 -1.230232 0.315455 C -2.011923 -0.823677 -1.091554 C -1.292082 0.522195 -1.080702 C -0.108797 0.555192 -0.111845 H -1.227980 0.878017 1.635875 H 0.311883 0.103978 1.958445 H -1.556953 -1.502848 2.273763 H -0.540427 -2.022087 0.944109 H -3.181179 -0.516874 0.689100 H -2.920850 -2.208356 0.294960 H -2.876761 -0.761710 -1.752150 H -1.348740 -1.586333 -1.504321 H -1.974620 1.311145 -0.756650 H -0.936539 0.785574 -2.078602 O 0.806308 -0.398585 -0.745770 C 0.512586 1.958801 -0.122541 O -0.380613 2.936678 0.188031 H 1.303455 2.044640 0.640539 H 1.004228 2.158002 -1.086728 N 1.997711 -0.698786 -0.128120 O 2.552284 -1.633738 -0.613968 O 2.359018 -0.010581 0.788430 Rotational constants (GHz): 1.1683800 0.8594900 0.6463100 Vibrational harmonic frequencies (cm-1): 52.7007 81.4903 106.6702 153.9324 158.3319 234.9587 263.5484 274.6527 299.4859 388.6260 401.6544 416.7067 469.8996 489.2904 561.2897 659.1924 754.6022 761.1271 780.3398 795.0541 823.4155 863.0560 872.0275 926.9603 943.1328 961.9945 980.3875 991.6864 1057.1431 1069.2456 1098.3985 1102.6055 1138.3916 1161.6084 1177.0166 1185.8055 1273.1825 1284.0557 1311.2118 1318.2595 1351.5511 1369.3150 1375.5535 1376.1762 1387.7397 1390.8807 1409.2673 1412.5813 1478.8028 1490.7187 1492.9413 1499.6211 1510.2920 1745.8844 2963.2024 3002.6095 3041.5602 3054.6679 3063.2813 3069.5110 3071.5910 3106.4834 3107.1950 3110.0358 3117.0529 3135.9505 Zero-point correction (Hartree): 0.197694 1-ONO2-cychex-methoxy.tdtt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39241197 Electronic state : 2-A Cartesian coordinates (Angs): C -0.698117 0.015881 1.295852 C -1.035891 -1.474778 1.252312 C -1.836728 -1.813970 0.000225 C -1.035923 -1.474857 -1.251903 C -0.698245 0.015817 -1.295576 C -0.195784 0.665099 0.000093 H -1.620908 0.547952 1.543857 H 0.015113 0.243998 2.090714 H -1.612432 -1.716798 2.145900 H -0.132229 -2.079593 1.279333 H -2.772274 -1.244674 0.000216 H -2.104706 -2.870421 0.000264 H -1.612462 -1.716991 -2.145461 H -0.132221 -2.079619 -1.278878 H -1.621087 0.547833 -1.543506 H 0.014893 0.243924 -2.090524 O 1.254386 0.903250 -0.000018 C -0.617937 2.151167 0.000094 O -1.961545 2.349309 0.000194 H -0.191276 2.668818 0.873785 H -0.191423 2.668775 -0.873693 N 2.123094 -0.153823 -0.000358 O 3.267765 0.179175 -0.000249 O 1.665781 -1.262059 -0.000688 Rotational constants (GHz): 1.1913800 0.8761700 0.6399600 Vibrational harmonic frequencies (cm-1): 54.2811 78.6438 94.3124 158.2429 161.0890 242.2995 246.6196 292.0448 311.0114 370.4608 381.8217 422.1585 473.4457 475.7814 528.9203 579.0406 649.2654 758.6388 768.4179 772.8716 821.9269 862.4809 870.2355 914.6079 937.1781 950.9214 984.9367 993.4793 1051.7575 1065.0153 1103.8320 1116.7299 1147.0295 1153.6691 1182.5293 1184.8313 1289.7298 1300.9090 1314.3541 1322.1412 1349.4738 1369.1619 1384.8758 1390.7027 1395.9899 1400.3400 1417.8983 1426.3309 1467.4670 1471.2309 1494.9894 1502.9054 1516.2960 1749.8042 2967.3292 2993.4909 3036.9333 3049.1481 3051.1768 3080.5161 3081.4080 3096.2259 3097.0987 3106.7279 3137.2330 3140.0715 Zero-point correction (Hartree): 0.197204 1-ONO2-cychex-methoxy.tumm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.39754153 Electronic state : 2-A Cartesian coordinates (Angs): C 0.360032 -0.507113 1.127312 C 1.858068 -0.408434 1.438446 C 2.717800 -0.987574 0.321184 C 2.384178 -0.322966 -1.009999 C 0.905329 -0.506216 -1.336171 C -0.012043 0.053609 -0.245300 H 0.066300 -1.561079 1.122652 H -0.212765 -0.011352 1.907256 H 2.045327 -0.935554 2.374275 H 2.129600 0.634292 1.596863 H 2.536147 -2.063716 0.238100 H 3.774294 -0.859347 0.556713 H 2.976213 -0.754219 -1.817352 H 2.635786 0.739291 -0.963906 H 0.687926 -1.573097 -1.425254 H 0.643605 -0.043423 -2.288980 O -1.304838 -0.468603 -0.707807 C -0.074050 1.589605 -0.333273 O 1.078191 2.224638 0.000429 H -0.448861 1.892179 -1.321798 H -0.803449 1.963707 0.407029 N -2.435492 -0.262771 0.050729 O -2.365636 0.459530 1.008801 O -3.384914 -0.847285 -0.365660 Rotational constants (GHz): 1.6842600 0.6413000 0.6108700 Vibrational harmonic frequencies (cm-1): 57.5694 80.7181 108.6270 143.0733 171.7301 206.8952 243.6916 302.3080 336.1014 356.0540 399.8557 410.7201 446.7531 454.0812 514.9646 728.0644 745.1156 754.1198 795.7079 821.8651 836.8908 859.0707 875.1316 938.5693 949.2181 962.8473 978.2570 1008.3762 1044.4685 1070.8502 1094.7793 1107.6363 1125.5278 1137.4111 1184.5998 1201.9132 1254.6920 1290.6185 1303.2142 1334.8703 1338.8658 1368.7460 1372.2601 1382.5405 1390.6003 1392.0168 1404.5849 1408.7841 1486.1075 1491.2013 1492.3351 1499.2842 1511.9468 1746.7475 2944.5106 3006.0029 3042.5235 3053.7944 3060.4497 3064.2134 3082.0775 3106.4785 3107.1158 3113.0876 3129.8812 3142.4201 Zero-point correction (Hartree): 0.197689 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 1-ONO2-cychex-methoxy_ts1.pdtm 1.271e+43 0.00 0.00 1.271e+43 54.1 1-ONO2-cychex-methoxy_ts1.tutm 8.234e+42 0.44 0.44 3.921e+42 16.7 1-ONO2-cychex-methoxy_ts1.mumt 5.107e+42 0.18 0.18 3.763e+42 16 1-ONO2-cychex-methoxy_ts1.pdtp 8.196e+42 0.95 0.95 1.654e+42 7.04 1-ONO2-cychex-methoxy_ts1.mumm 4.182e+42 1.09 1.09 6.674e+41 2.84 1-ONO2-cychex-methoxy_ts1.pumm 1.111e+43 2.17 2.17 2.831e+41 1.2 1-ONO2-cychex-methoxy_ts1.mdpt 1.608e+43 2.48 2.48 2.425e+41 1.03 1-ONO2-cychex-methoxy_ts1.putt 6.574e+42 2.02 2.02 2.152e+41 0.915 1-ONO2-cychex-methoxy_ts1.tdtp 9.966e+42 3.08 3.08 5.525e+40 0.235 1-ONO2-cychex-methoxy_ts1.mdtp 9.181e+42 5.39 5.39 1.019e+39 0.00433 Total 2.351e+43 100 1-ONO2-cychex-methoxy_ts1.mdpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37436612 Electronic state : 2-A Cartesian coordinates (Angs): C -0.691974 0.133963 1.260373 C -1.793645 -0.930255 1.122449 C -2.920773 -0.418309 0.225839 C -2.403198 0.019417 -1.143446 C -1.270758 1.056147 -1.008994 C -0.210156 0.501697 -0.109551 H -1.132850 1.043783 1.675943 H 0.109072 -0.177146 1.918898 H -2.174959 -1.185695 2.110959 H -1.358604 -1.838944 0.699677 H -3.405384 0.432006 0.715495 H -3.683424 -1.187716 0.103241 H -3.209268 0.439797 -1.744797 H -2.015729 -0.847355 -1.683315 H -1.659782 1.969596 -0.552773 H -0.853041 1.307539 -1.983034 O 0.570091 -0.348577 -0.883916 C 1.239355 2.078239 0.245412 O 2.137780 1.479384 0.821818 H 1.282339 2.262417 -0.840971 H 0.503850 2.683000 0.803302 N 1.661975 -1.050379 -0.302711 O 2.573188 -1.143268 -1.052236 O 1.502796 -1.511791 0.782317 Rotational constants (GHz): 1.4183100 0.7179900 0.6460000 Vibrational harmonic frequencies (cm-1): i235.0183 42.7199 68.0939 87.6529 104.7304 130.1340 161.4884 212.4127 271.0860 290.9146 315.9698 370.3629 423.1763 456.7677 485.8538 568.0151 611.0835 620.6909 728.1124 790.1832 798.3804 827.3339 851.0196 864.5946 894.6575 906.3044 948.4845 993.2978 1024.8612 1046.1560 1086.0104 1107.7133 1127.6229 1158.1424 1183.1021 1249.1224 1258.7551 1270.8664 1298.4312 1302.1251 1347.5573 1351.0813 1365.8111 1382.9408 1384.5665 1410.9543 1476.2993 1487.7738 1490.0171 1492.2782 1498.1633 1507.8888 1667.5275 1797.5251 2934.6245 3003.3364 3043.7657 3060.2770 3063.5620 3067.3937 3072.1968 3104.9985 3113.2213 3116.0429 3128.0963 3195.0308 Zero-point correction (Hartree): 0.194782 1-ONO2-cychex-methoxy_ts1.mdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.36989215 Electronic state : 2-A Cartesian coordinates (Angs): C 0.603634 0.609348 -1.176278 C 1.788426 -0.352396 -1.348797 C 2.697158 -0.324534 -0.124853 C 1.929243 -0.744303 1.123349 C 0.751780 0.207289 1.392440 C -0.071457 0.518863 0.167759 H 0.981034 1.629248 -1.283410 H -0.148693 0.484958 -1.954204 H 2.339367 -0.054710 -2.240979 H 1.430309 -1.367600 -1.510300 H 3.098198 0.685376 0.012742 H 3.550165 -0.985873 -0.276441 H 2.580073 -0.735370 1.997887 H 1.563193 -1.761981 0.998098 H 1.169705 1.146169 1.767118 H 0.093941 -0.178605 2.171144 O -1.388821 0.005407 0.180732 C -0.664966 2.394588 0.506536 O -1.329789 2.710994 -0.491468 H -1.169791 2.125318 1.448713 H 0.367209 2.765297 0.617333 N -1.533725 -1.365034 -0.051965 O -0.533867 -1.998589 -0.241665 O -2.662716 -1.724075 -0.025710 Rotational constants (GHz): 1.0560100 0.9135800 0.6289700 Vibrational harmonic frequencies (cm-1): i459.7347 57.0186 64.6139 89.4694 121.9231 145.8569 200.7272 223.1127 252.3040 318.6953 322.8895 369.4638 432.3268 447.8833 466.6935 552.4620 597.5975 705.9712 726.7211 773.4466 790.2358 802.6088 857.1392 864.7554 897.9911 917.0182 933.6390 979.4325 1044.8976 1067.2123 1091.8488 1127.3215 1138.6090 1166.4369 1170.4854 1250.4887 1264.1974 1286.8517 1300.9880 1313.3815 1359.0771 1366.6447 1368.3648 1390.7233 1391.7908 1413.7715 1456.3806 1467.1788 1474.1985 1493.7024 1496.1063 1511.8909 1589.8223 1769.4321 2934.2474 3011.7405 3036.6997 3050.0946 3065.2492 3082.6179 3085.7767 3106.7005 3114.6845 3123.9749 3135.7730 3139.1958 Zero-point correction (Hartree): 0.194944 1-ONO2-cychex-methoxy_ts1.mumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37696230 Electronic state : 2-A Cartesian coordinates (Angs): C 0.685161 -1.275933 0.418818 C 2.102561 -1.043790 0.939960 C 3.019651 -0.520048 -0.159493 C 2.497493 0.804832 -0.704860 C 1.060261 0.681459 -1.208845 C 0.144452 -0.050170 -0.264848 H 0.704712 -2.066757 -0.343836 H 0.023336 -1.614046 1.210262 H 2.482830 -1.979084 1.349123 H 2.076177 -0.328352 1.766821 H 3.068127 -1.255982 -0.967856 H 4.033973 -0.395595 0.219131 H 3.123265 1.158973 -1.523519 H 2.557459 1.562702 0.078326 H 1.056355 0.111673 -2.146360 H 0.620889 1.654328 -1.431787 O -1.068668 -0.164429 -0.941378 C -0.223141 1.342678 1.240970 O -1.141708 2.004029 0.746092 H -0.429605 0.573288 1.999383 H 0.806870 1.729797 1.228096 N -2.231772 -0.499023 -0.224926 O -2.117122 -0.809987 0.921337 O -3.200078 -0.441107 -0.905240 Rotational constants (GHz): 1.6639400 0.6453000 0.6083200 Vibrational harmonic frequencies (cm-1): i368.9962 54.3133 107.7483 117.6282 133.2839 149.1596 230.8258 257.8869 267.8513 286.3463 332.7484 359.2416 383.2230 428.5077 457.0326 508.1209 641.5082 687.5276 736.2678 781.5334 795.8120 813.9041 863.0643 869.2527 904.1206 922.4017 946.1039 994.0297 1055.2998 1092.2950 1097.6935 1110.2745 1130.3669 1153.2232 1174.7734 1246.2041 1263.9224 1278.6046 1296.2080 1301.8869 1359.2769 1371.6026 1376.5718 1386.8854 1394.3294 1411.4245 1465.9304 1473.7541 1477.7343 1494.7617 1496.3085 1510.9800 1614.6667 1787.5351 2964.5742 3003.2924 3020.8347 3035.9808 3045.2984 3058.7950 3074.1953 3108.6930 3110.9972 3114.3317 3117.2881 3155.6989 Zero-point correction (Hartree): 0.195152 1-ONO2-cychex-methoxy_ts1.mumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37840599 Electronic state : 2-A Cartesian coordinates (Angs): C 0.302373 -0.912248 0.971514 C 1.768896 -0.734057 1.360205 C 2.686987 -1.067332 0.189651 C 2.404897 -0.137084 -0.985254 C 0.937824 -0.186516 -1.410030 C -0.030016 -0.114975 -0.259754 H 0.118712 -1.964967 0.715561 H -0.356652 -0.661487 1.798580 H 1.982113 -1.370401 2.218437 H 1.938533 0.300042 1.669993 H 2.529652 -2.108854 -0.108691 H 3.730205 -0.976568 0.491357 H 3.018362 -0.405779 -1.845108 H 2.661972 0.883010 -0.706091 H 0.734732 -1.138504 -1.915659 H 0.707447 0.607440 -2.120868 O -1.295568 -0.343136 -0.830051 C -0.005699 1.872308 0.338034 O 1.108935 2.323800 0.045467 H -0.870105 2.078964 -0.314132 H -0.251522 1.626603 1.380072 N -2.435760 -0.245595 -0.023478 O -3.389934 -0.737877 -0.529100 O -2.334019 0.323349 1.023022 Rotational constants (GHz): 1.5628500 0.6470400 0.5981700 Vibrational harmonic frequencies (cm-1): i359.0749 52.6051 95.7060 114.9188 137.7025 166.5784 203.0024 219.8781 268.6433 316.5925 333.7086 344.1931 398.6606 408.7925 455.5397 509.8939 672.1797 689.8674 735.9119 782.6893 794.3858 825.9244 865.7061 870.6599 913.5572 924.5393 947.9193 991.2461 1056.0202 1089.5614 1094.7337 1102.0047 1124.6779 1158.4830 1176.3956 1249.3282 1269.3166 1281.3454 1299.1283 1306.4654 1361.2234 1371.6581 1378.6523 1391.2813 1397.6596 1405.9503 1459.4892 1464.9474 1478.8077 1490.6297 1495.5609 1508.1598 1603.8214 1776.0632 2951.1579 3004.7217 3023.7325 3039.7260 3045.5230 3066.7146 3085.6987 3108.7292 3109.4493 3116.5317 3137.5851 3139.7565 Zero-point correction (Hartree): 0.195152 1-ONO2-cychex-methoxy_ts1.pdtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -628.47261695 E(CCSD/Aug-CC-pVTZ) (Hartree): -628.35569719 T1 diagnostic: 0.026252 E(MP2/Aug-CC-pVTZ) (Hartree): -628.29712768 E(MP3/Aug-CC-pVTZ) (Hartree): -628.32774140 E(PMP2/Aug-CC-pVTZ) (Hartree): -628.31757647 E(PMP3/Aug-CC-pVTZ) (Hartree): -628.34288005 E(PUHF/Aug-CC-pVTZ) (Hartree): -625.96923433 E(UHF/Aug-CC-pVTZ) (Hartree): -625.94572637 E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37861718 Electronic state : 2-A Cartesian coordinates (Angs): C 1.248657 0.591980 -1.048976 C 2.134735 -0.661682 -1.105425 C 2.591574 -1.060326 0.295886 C 1.400079 -1.280325 1.224244 C 0.506524 -0.028505 1.288601 C 0.106600 0.364971 -0.103993 H 1.816162 1.440795 -0.668302 H 0.868548 0.861576 -2.034005 H 2.991987 -0.462776 -1.748203 H 1.575282 -1.483392 -1.557889 H 3.224483 -0.268486 0.707216 H 3.200594 -1.963354 0.249934 H 1.733123 -1.527456 2.232243 H 0.808273 -2.127035 0.866182 H 1.074199 0.812329 1.692796 H -0.353970 -0.188291 1.932869 O -0.796326 -0.475115 -0.774088 C -0.742342 2.254221 0.101051 O 0.223063 3.023794 0.069124 H -1.362651 2.094190 -0.798263 H -1.223048 1.999200 1.054384 N -2.005092 -0.810071 -0.148992 O -2.517614 -1.763111 -0.636860 O -2.383160 -0.110419 0.742532 Rotational constants (GHz): 1.1107700 0.8294500 0.6089300 Vibrational harmonic frequencies (cm-1): i314.6682 45.2374 58.2753 82.7481 145.1296 154.7916 181.7827 208.1434 256.1439 288.6387 338.7768 381.7746 409.7555 468.3234 480.6144 572.7157 606.9713 648.2066 748.6515 792.4865 804.3345 829.5600 858.5322 865.0394 911.1781 915.8483 950.0665 990.7752 1021.7307 1041.2326 1088.1540 1111.6362 1124.5684 1163.2869 1173.3697 1243.9076 1259.3119 1275.4227 1298.7792 1299.6164 1353.0116 1357.0172 1366.2248 1386.3232 1388.8655 1407.9917 1470.6129 1477.2149 1488.0059 1489.5975 1496.8241 1507.4405 1618.2703 1776.7395 2938.7748 3046.3170 3047.0956 3057.2163 3065.7830 3079.6681 3088.2189 3107.2942 3111.6478 3115.5150 3140.2214 3150.6511 Zero-point correction (Hartree): 0.195075 1-ONO2-cychex-methoxy_ts1.pdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37725808 Electronic state : 2-A Cartesian coordinates (Angs): C -0.801400 -0.166546 1.336312 C -1.963885 -1.093104 0.930168 C -2.962382 -0.373160 0.027103 C -2.279631 0.199999 -1.212502 C -1.127741 1.135142 -0.807491 C -0.179186 0.401868 0.093956 H -1.194113 0.675245 1.912755 H -0.078998 -0.688843 1.955166 H -2.452766 -1.463579 1.831235 H -1.556502 -1.961097 0.406034 H -3.432287 0.440428 0.588442 H -3.759445 -1.056990 -0.265464 H -2.991480 0.750596 -1.827053 H -1.882055 -0.611776 -1.825091 H -1.537251 1.981818 -0.253180 H -0.587807 1.518376 -1.671731 O 0.563574 -0.448747 -0.721462 C 1.161952 1.905732 0.716352 O 1.952950 1.945428 -0.226414 H 0.352328 2.649125 0.803288 H 1.416466 1.371805 1.643290 N 1.731452 -1.042613 -0.209951 O 2.301701 -1.675663 -1.034032 O 1.993948 -0.866818 0.940479 Rotational constants (GHz): 1.3771600 0.7316700 0.6318300 Vibrational harmonic frequencies (cm-1): i311.8089 41.4500 80.8288 107.9815 109.3243 149.3637 217.8862 253.7544 273.5497 284.8098 307.8134 390.8127 397.6013 460.9279 479.8806 569.6207 609.2284 648.2789 754.1408 794.3215 796.9187 826.3366 858.0946 864.5851 904.7075 910.4188 947.7359 992.4629 1026.7206 1046.2079 1086.8166 1109.1312 1132.7314 1159.1298 1181.2276 1248.2256 1257.6072 1272.9006 1297.2260 1302.7092 1348.5777 1354.9410 1364.8029 1383.4544 1385.9716 1411.1524 1477.0253 1481.7768 1487.8428 1489.4604 1495.6025 1506.5681 1632.1784 1786.4700 2950.8140 3031.8402 3042.2739 3059.0300 3066.8465 3069.0380 3075.0495 3106.0437 3111.9809 3117.7747 3138.5049 3165.8166 Zero-point correction (Hartree): 0.195226 1-ONO2-cychex-methoxy_ts1.pumm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37471523 Electronic state : 2-A Cartesian coordinates (Angs): C -0.579137 1.182245 -0.278507 C -1.989629 1.365726 0.282228 C -2.994474 0.413717 -0.354887 C -2.574137 -1.032628 -0.120757 C -1.180554 -1.296451 -0.686786 C -0.170118 -0.261604 -0.281177 H -0.538821 1.531713 -1.317747 H 0.130928 1.777363 0.287698 H -2.287845 2.402074 0.127972 H -1.971152 1.205892 1.363172 H -3.049730 0.606991 -1.430645 H -3.990823 0.586615 0.051624 H -3.277168 -1.723607 -0.585094 H -2.588382 -1.244358 0.950472 H -1.228150 -1.276222 -1.783349 H -0.812312 -2.286474 -0.414078 O 1.033149 -0.654001 -0.856864 C 0.295379 -0.666828 1.739769 O 1.095643 0.230387 2.007911 H -0.749382 -0.609867 2.084654 H 0.647260 -1.671141 1.454415 N 2.217352 0.090404 -0.558043 O 2.164021 1.267821 -0.707756 O 3.125953 -0.613817 -0.278553 Rotational constants (GHz): 1.6771800 0.6361300 0.6316800 Vibrational harmonic frequencies (cm-1): i325.5104 41.2176 74.5819 98.7850 119.2136 152.4991 186.1376 241.2263 256.4038 270.7049 324.6454 354.2044 372.2727 429.8463 455.7404 512.3556 625.8237 675.6219 704.4404 768.5176 783.9593 832.6387 861.7152 865.8662 888.4168 923.7446 950.8643 993.1889 1058.1929 1094.7387 1099.5247 1115.8965 1131.4152 1148.8601 1175.4389 1248.5344 1265.6643 1280.2643 1299.6243 1308.1194 1364.7981 1371.8563 1376.6092 1386.8294 1397.8754 1414.6984 1461.1422 1473.5092 1480.2789 1494.9796 1497.4500 1510.0581 1633.6340 1802.8928 2948.3917 3013.3364 3018.5010 3023.7461 3044.7266 3065.2848 3068.6258 3099.1872 3109.0847 3113.8188 3116.9083 3156.1791 Zero-point correction (Hartree): 0.194636 1-ONO2-cychex-methoxy_ts1.putt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37517251 Electronic state : 2-A Cartesian coordinates (Angs): C -0.505127 -0.008237 -1.241699 C -2.016813 -0.226724 -1.239705 C -2.395751 -1.352986 -0.281293 C -1.979327 -1.018948 1.148801 C -0.483459 -0.704326 1.250069 C 0.007039 0.191501 0.149931 H -0.017420 -0.897578 -1.652461 H -0.219404 0.848551 -1.849392 H -2.343445 -0.458675 -2.252459 H -2.516600 0.700781 -0.949607 H -1.901814 -2.276205 -0.598702 H -3.469268 -1.537632 -0.317405 H -2.206330 -1.847966 1.818570 H -2.566338 -0.169085 1.501323 H 0.082605 -1.638374 1.167269 H -0.228369 -0.267504 2.217934 O 1.370291 0.542278 0.250672 C -0.664460 2.020721 0.696770 O -0.619185 2.704215 -0.337605 H -1.632937 1.640738 1.054732 H 0.115790 2.121761 1.465298 N 2.323361 -0.440638 -0.086477 O 3.434364 -0.036638 -0.011539 O 1.922955 -1.527398 -0.388655 Rotational constants (GHz): 1.3064200 0.7344800 0.5936600 Vibrational harmonic frequencies (cm-1): i441.8148 57.9847 83.3372 87.5487 117.1568 179.8059 201.6090 254.0405 280.9614 282.9627 353.0827 364.6363 389.4798 424.8470 465.7383 509.7353 653.3856 683.2367 733.3147 775.4032 784.6877 797.0150 856.5406 863.7896 883.1633 922.0969 936.3807 997.3045 1049.1091 1078.6979 1095.0881 1113.2218 1114.4698 1164.7919 1169.1867 1248.2205 1269.8462 1275.8147 1296.1223 1299.4699 1361.7902 1369.4295 1375.4637 1386.3075 1389.6258 1409.2647 1456.8710 1466.4219 1473.1339 1494.8171 1500.6616 1512.1875 1594.3195 1773.1586 2964.9663 3039.1720 3041.2761 3047.2564 3051.2619 3069.0276 3072.5487 3092.2189 3109.4790 3115.4990 3120.4380 3132.2798 Zero-point correction (Hartree): 0.194857 1-ONO2-cychex-methoxy_ts1.tdtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37353649 Electronic state : 2-A Cartesian coordinates (Angs): C 0.704477 -0.019155 -1.295649 C 1.026491 -1.522219 -1.255235 C 1.818021 -1.872653 0.000021 C 1.026456 -1.522223 1.255256 C 0.704438 -0.019160 1.295665 C 0.164635 0.524570 0.000001 H 1.636309 0.515608 -1.491885 H 0.011906 0.224916 -2.101825 H 1.600526 -1.766272 -2.149264 H 0.110319 -2.109143 -1.285430 H 2.763938 -1.322138 0.000035 H 2.064925 -2.934385 0.000023 H 1.600467 -1.766278 2.149300 H 0.110285 -2.109149 1.285425 H 1.636263 0.515604 1.491933 H 0.011842 0.224907 2.101822 O -1.205427 0.896656 -0.000019 C 0.743327 2.402404 0.000013 O 1.990841 2.363219 0.000031 H 0.203431 2.643204 -0.928077 H 0.203405 2.643200 0.928090 N -2.160025 -0.127205 -0.000027 O -1.757285 -1.253594 -0.000022 O -3.273193 0.281341 -0.000038 Rotational constants (GHz): 1.1383600 0.8631000 0.6180200 Vibrational harmonic frequencies (cm-1): i459.2101 48.2604 64.9090 88.1927 137.1553 148.0913 209.0412 221.6637 237.8021 300.1363 346.8222 368.4073 427.4618 446.9963 460.3129 557.4219 595.2945 673.1826 721.2572 777.7451 788.9802 800.8041 859.7347 865.3819 893.5773 917.3389 933.8185 979.3046 1042.3871 1056.8560 1091.0944 1137.7445 1138.9292 1161.0193 1167.3246 1236.6569 1267.1845 1284.8460 1304.0569 1312.6394 1358.6260 1369.5386 1369.5511 1390.8949 1391.8247 1412.5396 1440.8120 1470.4624 1475.6507 1493.4239 1496.2786 1510.9096 1581.7746 1773.3255 2952.5157 3033.3678 3044.2775 3064.6428 3067.4615 3083.3707 3085.0253 3107.2129 3115.3678 3116.6866 3135.7974 3138.7538 Zero-point correction (Hartree): 0.194897 1-ONO2-cychex-methoxy_ts1.tutm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -629.37757794 Electronic state : 2-A Cartesian coordinates (Angs): C 0.394655 -0.341071 1.293451 C 1.867080 -0.752372 1.253962 C 2.174567 -1.565895 -0.000001 C 1.867081 -0.752370 -1.253963 C 0.394655 -0.341069 -1.293452 C -0.064581 0.258062 0.000000 H -0.220319 -1.230900 1.468979 H 0.190067 0.352352 2.110830 H 2.092509 -1.326255 2.152403 H 2.492198 0.140564 1.266149 H 1.577371 -2.483413 -0.000002 H 3.222062 -1.866410 -0.000001 H 2.092509 -1.326252 -2.152405 H 2.492198 0.140566 -1.266149 H -0.220319 -1.230898 -1.468981 H 0.190067 0.352355 -2.110829 O -1.397853 0.724917 0.000000 C 0.670826 2.153644 0.000002 O 1.909570 2.073964 0.000001 H 0.131853 2.397086 -0.927915 H 0.131853 2.397084 0.927919 N -2.433646 -0.235128 -0.000000 O -2.122986 -1.389528 -0.000001 O -3.509009 0.262703 0.000000 Rotational constants (GHz): 1.4632200 0.6917800 0.5843300 Vibrational harmonic frequencies (cm-1): i417.0311 57.4764 70.5624 89.8929 119.8952 156.4281 191.6490 245.5402 288.7111 301.5618 329.9564 367.0185 384.4208 412.8034 459.8246 504.7525 671.6820 704.3470 725.2929 773.7148 780.1830 795.1821 854.3777 864.7022 879.5055 920.7070 937.2317 997.4904 1052.3294 1086.3448 1094.6596 1105.4473 1114.5208 1170.6692 1173.3325 1243.0153 1275.1110 1276.4543 1294.0882 1302.2827 1363.7255 1370.8833 1378.4251 1392.3286 1392.5618 1408.1536 1454.5402 1464.9492 1473.2877 1493.2720 1493.5953 1508.8839 1600.6794 1775.2305 2954.5783 3034.0776 3039.7084 3041.1022 3041.7281 3080.1279 3080.9462 3098.3130 3099.0723 3110.8238 3125.9041 3128.9507 Zero-point correction (Hartree): 0.194736 ################################################################################# syn-2-ONO2-cyclopropoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 2-ONO2-cycpropoxy.smp 1.816e+40 0.00 0.00 1.816e+40 99.2 2-ONO2-cycpropoxy.stm 2.485e+40 3.05 3.05 1.433e+38 0.783 Total 1.831e+40 100 2-ONO2-cycpropoxy.smp ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.48540903 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.40228879 T1 diagnostic: 0.029968 E(MP2/Aug-CC-pVTZ) (Hartree): -471.38374876 E(MP3/Aug-CC-pVTZ) (Hartree): -471.38001276 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.39652260 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.38929238 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.76572655 E(UHF/Aug-CC-pVTZ) (Hartree): -469.75082173 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13943454 Electronic state : 2-A Cartesian coordinates (Angs): C 1.618757 0.617113 0.204059 C 0.726847 -0.699522 0.506740 C 1.996121 -0.869246 -0.160703 O 1.192797 1.373806 -0.717211 H 2.109729 1.008894 1.094810 H 2.827050 -1.265250 0.403130 H 1.974090 -1.053409 -1.223780 O -0.380230 -0.865756 -0.299037 H 0.589590 -0.890500 1.561214 N -1.469216 -0.026082 0.050136 O -1.352225 0.621215 1.044018 O -2.368630 -0.117669 -0.713633 Rotational constants (GHz): 4.3203500 1.5754600 1.4486600 Vibrational harmonic frequencies (cm-1): 76.5091 88.7094 194.1545 267.7749 323.9463 378.8925 504.6946 527.3461 633.2363 745.5579 750.3362 799.8668 830.5904 892.7813 935.6429 979.0510 1034.4300 1075.1595 1195.8059 1242.3091 1341.0364 1368.0917 1411.3444 1423.9256 1485.0931 1800.5894 3095.0394 3177.6884 3211.9131 3284.1113 Zero-point correction (Hartree): 0.079908 2-ONO2-cycpropoxy.stm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13463310 Electronic state : 2-A Cartesian coordinates (Angs): C -2.059763 -0.014799 0.232263 C -0.598329 0.437752 0.596081 C -1.208248 1.066412 -0.556766 O -2.228652 -1.133529 -0.358076 H -2.821063 0.397240 0.893605 H -1.573381 2.078661 -0.474097 H -0.912871 0.715454 -1.533781 O 0.346101 -0.569189 0.410919 H -0.515900 0.970900 1.533286 N 1.601799 -0.086718 -0.007511 O 1.731037 1.098967 -0.087532 O 2.377597 -0.957675 -0.214799 Rotational constants (GHz): 4.9793600 1.4044400 1.1995100 Vibrational harmonic frequencies (cm-1): 60.9200 91.3595 161.5783 254.4542 328.1543 426.2214 521.2957 606.8519 629.3810 728.3018 770.5089 807.2269 823.4472 901.3890 953.6894 971.4018 1024.9240 1084.6902 1168.9258 1250.1970 1333.4663 1363.3998 1385.7463 1423.5053 1481.8776 1785.3575 3101.3849 3180.1440 3197.3928 3286.4633 Zero-point correction (Hartree): 0.079972 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 2-ONO2-cycpropoxy_ts1.smm 1.649e+40 0.00 0.00 1.649e+40 99.7 2-ONO2-cycpropoxy_ts1.stt 2.126e+40 3.63 3.63 4.665e+37 0.282 Total 1.654e+40 100 2-ONO2-cycpropoxy_ts1.smm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.48620033 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.40178340 T1 diagnostic: 0.029779 E(MP2/Aug-CC-pVTZ) (Hartree): -471.38572554 E(MP3/Aug-CC-pVTZ) (Hartree): -471.37864889 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.40126784 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.38973771 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.76372073 E(UHF/Aug-CC-pVTZ) (Hartree): -469.74539859 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13906582 Electronic state : 2-A Cartesian coordinates (Angs): C 1.689050 0.620936 0.197319 C 0.694797 -0.780436 0.471995 C 1.983719 -0.855901 -0.177989 O 1.214814 1.410809 -0.643075 H 2.117641 0.953813 1.145139 H 2.792949 -1.301752 0.382939 H 1.975580 -1.026925 -1.244812 O -0.389790 -0.852002 -0.352056 H 0.535691 -0.951022 1.525754 N -1.480962 -0.016150 0.049053 O -1.366196 0.546952 1.090847 O -2.366393 -0.039341 -0.733259 Rotational constants (GHz): 4.2622400 1.5560500 1.4311600 Vibrational harmonic frequencies (cm-1): i335.0302 71.9812 87.9746 189.0119 260.3660 379.1669 450.2043 516.6793 620.4884 719.5491 763.2390 799.4611 819.5550 872.6778 925.0967 971.8231 1044.3767 1090.7857 1203.6013 1240.8474 1348.2599 1374.1021 1426.6120 1469.4290 1495.9417 1811.3403 3073.8102 3163.2688 3228.3241 3264.9623 Zero-point correction (Hartree): 0.079014 2-ONO2-cycpropoxy_ts1.stt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13300249 Electronic state : 2-A Cartesian coordinates (Angs): C -2.126253 -0.049140 0.074259 C -0.584343 0.468658 0.723354 C -1.186256 1.069475 -0.444924 O -2.129251 -1.167730 -0.470800 H -2.913851 0.277178 0.757443 H -1.579240 2.071006 -0.337287 H -0.750553 0.825130 -1.402955 O 0.377141 -0.500312 0.614436 H -0.707179 0.883822 1.713314 N 1.589994 -0.075526 -0.026575 O 2.339825 -0.973189 -0.191421 O 1.687532 1.083431 -0.284792 Rotational constants (GHz): 4.6950300 1.4182400 1.2256100 Vibrational harmonic frequencies (cm-1): i393.4538 67.7091 81.6060 171.7720 257.0849 390.5056 458.0465 515.5136 600.5839 700.1072 754.1847 794.7634 802.8961 855.9652 953.5724 964.7061 1044.8566 1092.6450 1170.5823 1254.6185 1348.7336 1372.6190 1427.8595 1466.8736 1494.1947 1804.0602 3070.7202 3163.4951 3213.7592 3263.7022 Zero-point correction (Hartree): 0.078728 ################################################################################# anti-2-ONO2-cyclopropoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 2-ONO2-cycpropoxy.app 2.261e+40 0.00 0.00 2.261e+40 90.5 2-ONO2-cycpropoxy.atp 2.427e+40 1.38 1.38 2.361e+39 9.45 2-ONO2-cycpropoxy.amt 1.749e+40 5.90 5.90 8.299e+35 0.00332 Total 2.497e+40 100 2-ONO2-cycpropoxy.amt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13114181 Electronic state : 2-A Cartesian coordinates (Angs): C 1.602006 0.291680 -0.435649 C 0.652267 -0.674206 0.410911 C 1.200984 0.480953 1.086263 O 2.751144 -0.188404 -0.703784 H 1.073768 0.949778 -1.121275 H 0.600326 1.354721 1.267659 H 2.023870 0.288366 1.757244 O -0.678245 -0.957774 0.066059 H 1.121557 -1.632612 0.567863 N -1.592011 0.079763 -0.109690 O -2.708204 -0.312085 -0.175373 O -1.165568 1.194620 -0.196004 Rotational constants (GHz): 5.7140900 1.2733400 1.2107000 Vibrational harmonic frequencies (cm-1): 61.1386 116.6875 235.3885 263.0892 321.1590 396.4738 453.2860 496.0211 611.7545 732.0949 751.6905 808.9158 867.7781 905.2416 953.8055 1000.1138 1048.8421 1054.2690 1154.7591 1271.5834 1342.6376 1356.6568 1379.8558 1433.8787 1482.0625 1780.5623 3137.6692 3192.9465 3240.6290 3305.7603 Zero-point correction (Hartree): 0.080093 2-ONO2-cycpropoxy.app ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.48671045 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.40378647 T1 diagnostic: 0.029589 E(MP2/Aug-CC-pVTZ) (Hartree): -471.38584607 E(MP3/Aug-CC-pVTZ) (Hartree): -471.38208841 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.39750508 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.39049645 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.76731799 E(UHF/Aug-CC-pVTZ) (Hartree): -469.75364877 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.14038519 Electronic state : 2-A Cartesian coordinates (Angs): C 1.567124 0.240664 0.545030 C 0.601975 -0.414455 -0.553603 C 1.740672 -1.181875 -0.105417 O 2.323637 1.178564 0.144752 H 1.123049 0.232138 1.542308 H 1.558605 -2.000396 0.575101 H 2.596742 -1.246709 -0.757691 O -0.619767 -0.867768 -0.074995 H 0.592288 0.118675 -1.491313 N -1.617717 0.137244 -0.007428 O -1.315349 1.223578 -0.390147 O -2.639182 -0.275676 0.428831 Rotational constants (GHz): 4.8880300 1.3738200 1.1650100 Vibrational harmonic frequencies (cm-1): 68.0629 92.3750 164.6514 297.4307 359.0744 395.1068 448.6156 512.6430 608.0171 714.6958 781.7674 809.1571 880.4753 902.5920 932.2379 1000.5889 1045.5141 1071.3919 1196.7303 1236.1035 1337.6190 1353.3186 1385.2093 1428.1713 1479.4505 1798.8352 3084.5640 3180.0519 3237.9643 3287.7396 Zero-point correction (Hartree): 0.079941 2-ONO2-cycpropoxy.atp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13812426 Electronic state : 2-A Cartesian coordinates (Angs): C -1.900267 -0.414607 0.296876 C -0.597935 0.099130 -0.419688 C -1.137103 0.930455 0.634975 O -2.996663 -0.306991 -0.348557 H -1.721679 -1.223335 1.004387 H -0.647910 0.913300 1.597992 H -1.686272 1.816855 0.361831 O 0.488371 -0.729466 -0.127595 H -0.727849 0.354538 -1.460234 N 1.722089 -0.039189 -0.051301 O 1.709550 1.122198 -0.324386 O 2.616358 -0.745354 0.273308 Rotational constants (GHz): 6.6176000 1.1645800 1.0698100 Vibrational harmonic frequencies (cm-1): 68.8963 89.1029 152.5184 272.6705 324.7885 423.8843 469.7695 546.4064 643.1701 711.2826 753.5283 805.8480 883.1735 891.0128 957.8113 1005.5416 1041.0380 1061.8106 1175.2775 1237.3437 1329.9496 1341.6328 1373.0872 1427.3749 1476.2821 1789.2558 3111.0124 3180.3871 3228.6551 3290.1179 Zero-point correction (Hartree): 0.079879 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 2-ONO2-cycpropoxy_ts1.app 2.469e+40 0.00 0.00 2.469e+40 96.1 2-ONO2-cycpropoxy_ts1.atp 2.175e+40 1.82 1.82 1.014e+39 3.94 2-ONO2-cycpropoxy_ts1.amt 1.710e+40 5.96 5.96 7.299e+35 0.00284 Total 2.570e+40 100 2-ONO2-cycpropoxy_ts1.amt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13014916 Electronic state : 2-A Cartesian coordinates (Angs): C 1.697654 0.419497 -0.340423 C 0.596364 -0.791182 0.303609 C 1.188766 0.251497 1.117391 O 2.792405 -0.063126 -0.691520 H 1.135626 1.129132 -0.948324 H 0.570854 1.057280 1.477765 H 1.973814 -0.086245 1.780028 O -0.719285 -0.970773 -0.091964 H 1.082673 -1.749676 0.220337 N -1.606820 0.114740 -0.104551 O -2.735366 -0.233985 -0.183380 O -1.139246 1.213816 -0.068312 Rotational constants (GHz): 5.7470800 1.2501000 1.1818100 Vibrational harmonic frequencies (cm-1): i359.3554 59.1018 106.2043 227.5515 283.7081 300.9160 425.1699 509.1085 599.9239 743.7568 780.9133 805.0711 860.0703 870.8682 899.3592 974.2900 1034.4130 1091.1227 1165.9787 1259.7560 1352.4796 1368.6169 1428.1809 1463.2243 1485.6403 1788.3756 3103.1854 3170.1442 3253.3843 3278.1386 Zero-point correction (Hartree): 0.079027 2-ONO2-cycpropoxy_ts1.app ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -471.48702071 E(CCSD/Aug-CC-pVTZ) (Hartree): -471.40280457 T1 diagnostic: 0.031527 E(MP2/Aug-CC-pVTZ) (Hartree): -471.38278074 E(MP3/Aug-CC-pVTZ) (Hartree): -471.37766237 E(PMP2/Aug-CC-pVTZ) (Hartree): -471.40220997 E(PMP3/Aug-CC-pVTZ) (Hartree): -471.39193444 E(PUHF/Aug-CC-pVTZ) (Hartree): -469.77026169 E(UHF/Aug-CC-pVTZ) (Hartree): -469.74776802 E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13944178 Electronic state : 2-A Cartesian coordinates (Angs): C 1.712282 0.210444 0.575132 C 0.549257 -0.435333 -0.589940 C 1.724771 -1.154630 -0.145716 O 2.396232 1.160773 0.157867 H 1.209028 0.215470 1.547545 H 1.547538 -2.007781 0.495151 H 2.535687 -1.240032 -0.854404 O -0.636533 -0.855756 -0.051055 H 0.519801 0.186901 -1.469443 N -1.654545 0.149130 0.002184 O -1.372258 1.219177 -0.431361 O -2.655953 -0.264362 0.478174 Rotational constants (GHz): 4.8678800 1.3105000 1.1296800 Vibrational harmonic frequencies (cm-1): i358.8085 59.0908 86.0862 172.8743 282.3123 351.8572 417.1997 491.6505 602.1931 719.7038 798.3422 814.0536 831.7979 869.9767 895.0132 995.7871 1035.8460 1099.0385 1211.2105 1224.2529 1347.2248 1365.2935 1424.5601 1468.8633 1500.1932 1809.9028 3052.4518 3159.1378 3251.8897 3262.0081 Zero-point correction (Hartree): 0.078824 2-ONO2-cycpropoxy_ts1.atp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -472.13620952 Electronic state : 2-A Cartesian coordinates (Angs): C 1.969611 -0.329409 -0.419884 C 0.563752 0.088662 0.559086 C 1.106586 0.953815 -0.465670 O 3.045098 -0.348366 0.202299 H 1.659268 -1.122828 -1.104825 H 0.520482 1.061399 -1.368770 H 1.646348 1.828530 -0.133730 O -0.494466 -0.736384 0.275838 H 0.848803 0.164931 1.596959 N -1.742864 -0.044067 0.022184 O -1.746969 1.130957 0.204577 O -2.592982 -0.783953 -0.330979 Rotational constants (GHz): 6.5237000 1.1460400 1.0495400 Vibrational harmonic frequencies (cm-1): i400.2432 78.5526 85.5123 144.3774 275.6645 342.2041 436.4941 496.6072 567.3561 676.2709 782.1810 797.1105 831.6339 858.6698 906.0692 988.8781 1028.8093 1094.1045 1177.8731 1237.8097 1348.6791 1367.7631 1427.9805 1468.7391 1492.4815 1809.0008 3072.9486 3159.9924 3234.8721 3262.2170 Zero-point correction (Hartree): 0.078485 ################################################################################# syn-2-ONO2-cyclobutoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 2-ONO2-cycbutoxy.dsmp 4.786e+40 0.00 0.00 4.786e+40 51.2 2-ONO2-cycbutoxy.usmp 8.465e+40 0.49 0.49 3.673e+40 39.3 2-ONO2-cycbutoxy.ustt 7.555e+40 1.54 1.54 5.592e+39 5.99 2-ONO2-cycbutoxy.dstp 7.757e+40 1.89 1.89 3.197e+39 3.42 2-ONO2-cycbutoxy.uspt 3.463e+40 3.79 3.79 5.758e+37 0.0616 Total 9.344e+40 100 2-ONO2-cycbutoxy.dsmp ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.72983696 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.64087310 T1 diagnostic: 0.024033 E(MP2/Aug-CC-pVTZ) (Hartree): -510.61375808 E(MP3/Aug-CC-pVTZ) (Hartree): -510.62265399 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.62115674 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.62799585 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.82011381 E(UHF/Aug-CC-pVTZ) (Hartree): -508.81146932 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44297044 Electronic state : 2-A Cartesian coordinates (Angs): C 1.161242 0.854904 0.317980 C 0.556759 -0.534776 0.663357 C 1.832188 -1.198769 0.135121 C 2.194923 0.094104 -0.618659 O 0.447924 1.734261 -0.382423 H 1.698491 1.296352 1.165003 H 2.519346 -1.409315 0.950889 H 1.685042 -2.093503 -0.462503 H 3.212458 0.466664 -0.577071 H 1.824178 0.096387 -1.639273 O -0.484069 -0.860954 -0.249682 H 0.245000 -0.721001 1.686527 N -1.666071 -0.160889 -0.014709 O -1.739507 0.462962 1.003865 O -2.473434 -0.311536 -0.872686 Rotational constants (GHz): 3.2611800 1.3075200 1.1516800 Vibrational harmonic frequencies (cm-1): 78.5281 108.9230 126.6000 224.3165 283.1222 352.5779 369.6769 549.2140 617.3874 698.7504 741.7391 754.1600 807.2263 818.6311 876.1825 914.4196 954.8989 975.6736 981.7570 1063.9305 1137.0254 1189.6937 1205.4111 1209.9997 1248.4331 1253.1153 1277.9904 1343.7963 1357.2590 1427.2394 1472.2642 1489.2041 1773.5878 3031.7436 3113.6393 3127.6835 3148.8077 3173.3698 3198.4630 Zero-point correction (Hartree): 0.110437 2-ONO2-cycbutoxy.dstp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43930589 Electronic state : 2-A Cartesian coordinates (Angs): C 1.809275 -0.298008 -0.422387 C 0.388689 0.281364 -0.653596 C 0.782333 1.472662 0.232740 C 1.932660 0.642393 0.838506 O 2.024115 -1.586537 -0.161452 H 2.497379 0.082429 -1.188741 H 1.144161 2.300766 -0.372444 H 0.016335 1.830500 0.914220 H 2.901767 1.104170 0.992368 H 1.621522 0.097234 1.725190 O -0.516952 -0.603253 0.003564 H 0.060337 0.465800 -1.672050 N -1.825134 -0.149288 0.028691 O -2.065152 0.879960 -0.539370 O -2.559924 -0.868464 0.625888 Rotational constants (GHz): 3.3578100 1.1537500 0.9817500 Vibrational harmonic frequencies (cm-1): 76.9816 103.1772 141.1956 152.9251 257.0443 276.9164 403.9706 552.3202 598.9985 659.1350 732.8257 766.4468 798.7385 823.3734 895.5244 925.9601 954.6398 962.8406 982.1453 1070.8101 1109.5169 1166.0531 1188.2417 1202.5376 1245.9414 1251.8344 1272.8269 1350.8928 1355.8376 1423.9343 1475.3949 1492.5362 1760.0284 3007.7081 3111.3044 3123.9345 3147.9542 3171.5992 3194.6208 Zero-point correction (Hartree): 0.109782 2-ONO2-cycbutoxy.usmp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44217047 Electronic state : 2-A Cartesian coordinates (Angs): C -1.154943 -0.846545 0.233731 C -0.458401 0.525190 0.444196 C -1.674334 1.257368 -0.112514 C -2.505686 0.000907 0.197605 O -1.012913 -1.356103 -0.994112 H -1.073051 -1.581472 1.037459 H -1.954909 2.190111 0.366267 H -1.568301 1.398989 -1.184856 H -2.943520 -0.001357 1.192512 H -3.226468 -0.333527 -0.540049 O 0.715055 0.800617 -0.306727 H -0.286612 0.707741 1.503813 N 1.810498 0.036822 0.060711 O 1.656323 -0.744073 0.958842 O 2.783980 0.267089 -0.580281 Rotational constants (GHz): 3.6596900 1.1500000 1.0479500 Vibrational harmonic frequencies (cm-1): 58.5377 81.3785 136.0036 211.3133 259.8811 344.2454 388.6383 482.5357 655.8654 690.3924 741.1370 764.8695 807.8002 820.4606 879.5132 924.1636 951.4784 982.8210 991.7358 1068.5517 1138.9865 1172.3026 1188.4590 1232.4809 1252.5623 1272.3460 1280.6263 1355.5370 1374.5440 1425.8210 1475.8773 1497.1595 1764.6410 3071.0151 3115.3788 3119.1320 3120.3215 3179.4550 3193.1368 Zero-point correction (Hartree): 0.110425 2-ONO2-cycbutoxy.uspt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43670112 Electronic state : 2-A Cartesian coordinates (Angs): C -1.335898 0.674652 -0.471016 C -0.552538 -0.621819 -0.848790 C -1.259792 -1.363607 0.303934 C -1.983483 -0.062193 0.735975 O -0.675193 1.825627 -0.273697 H -2.077301 0.909511 -1.253679 H -1.920566 -2.144149 -0.064749 H -0.594922 -1.781276 1.052618 H -3.069069 -0.094259 0.734554 H -1.624091 0.339251 1.677768 O 0.869343 -0.555487 -0.912892 H -0.781294 -1.007143 -1.838695 N 1.528320 -0.043846 0.191487 O 2.700575 0.053889 0.026978 O 0.875183 0.216319 1.163504 Rotational constants (GHz): 3.0398100 1.4118600 1.2826400 Vibrational harmonic frequencies (cm-1): 68.0603 143.9104 169.6912 206.1020 273.4359 379.5019 390.5427 521.1753 638.7192 680.3589 751.2239 775.1802 814.0066 832.5829 906.3403 927.6800 947.4149 970.9413 974.0282 1074.5522 1118.4934 1147.2626 1174.6565 1218.8365 1230.4573 1262.9051 1266.7470 1283.7150 1375.0386 1423.0112 1474.2336 1494.9401 1764.5222 2949.7920 3115.5070 3123.9796 3139.0526 3176.0418 3190.8030 Zero-point correction (Hartree): 0.110207 2-ONO2-cycbutoxy.ustt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44058055 Electronic state : 2-A Cartesian coordinates (Angs): C -1.728312 -0.543779 0.540627 C -0.376761 0.203871 0.472806 C -0.926884 1.156465 -0.585930 C -2.334339 0.794190 -0.080128 O -1.899907 -1.472080 -0.410371 H -2.098140 -0.838101 1.525786 H -0.609033 2.191816 -0.527600 H -0.756692 0.759303 -1.583815 H -2.683869 1.428907 0.730371 H -3.121505 0.630464 -0.807534 O 0.691605 -0.675823 0.143392 H -0.169860 0.710036 1.414336 N 1.912894 -0.041423 0.005906 O 2.796994 -0.776796 -0.294576 O 1.942136 1.142580 0.201912 Rotational constants (GHz): 3.8058100 1.0961400 0.9250400 Vibrational harmonic frequencies (cm-1): 75.7157 82.9913 139.1946 178.7322 259.8584 369.7224 411.8134 458.0798 624.1241 694.1267 754.0967 768.1634 812.5991 820.6486 910.4420 931.4241 948.4208 984.7657 994.5250 1068.0871 1143.6849 1160.0085 1187.1718 1233.3773 1250.6286 1269.4954 1282.1819 1360.3102 1379.5658 1426.4747 1475.2975 1495.1249 1761.0192 3062.9377 3114.9985 3117.2561 3121.6624 3183.2834 3193.7293 Zero-point correction (Hartree): 0.110504 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 2-ONO2-cycbutoxy_ts1.usmm 9.509e+40 0.00 0.00 9.509e+40 60.1 2-ONO2-cycbutoxy_ts1.dsmp 6.367e+40 0.01 0.01 6.307e+40 39.9 2-ONO2-cycbutoxy_ts1.dstp 1.147e+41 4.53 4.53 5.435e+37 0.0343 2-ONO2-cycbutoxy_ts1.dspm 5.257e+40 4.15 4.15 4.732e+37 0.0299 Total 1.583e+41 100 2-ONO2-cycbutoxy_ts1.dsmp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.72358774 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.63175496 T1 diagnostic: 0.029699 E(MP2/Aug-CC-pVTZ) (Hartree): -510.59985274 E(MP3/Aug-CC-pVTZ) (Hartree): -510.60666197 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.61695720 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.61919345 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.81065707 E(UHF/Aug-CC-pVTZ) (Hartree): -508.79077549 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43729228 Electronic state : 2-A Cartesian coordinates (Angs): C 1.333227 0.961176 0.202333 C 0.509418 -0.560419 0.648721 C 1.791091 -1.227244 0.193704 C 2.220142 0.003669 -0.621737 O 0.498863 1.763945 -0.315910 H 1.769106 1.231587 1.179156 H 2.437918 -1.407568 1.048983 H 1.639573 -2.154383 -0.352767 H 3.280303 0.245545 -0.615384 H 1.843115 -0.036162 -1.640604 O -0.496679 -0.842923 -0.252569 H 0.179011 -0.532300 1.680417 N -1.711814 -0.145401 -0.018743 O -1.814177 0.424533 1.020674 O -2.474207 -0.269554 -0.915535 Rotational constants (GHz): 3.1843400 1.2672500 1.1138100 Vibrational harmonic frequencies (cm-1): i392.9458 70.1777 99.1538 115.2179 230.7225 276.7003 333.4169 429.9621 498.5301 570.4150 618.3451 734.5390 771.7584 800.0573 860.3344 892.9773 911.4286 983.0435 983.5189 1062.2468 1084.7285 1148.9850 1197.6952 1223.0685 1262.3513 1292.3813 1346.9111 1350.5411 1421.7141 1457.9441 1473.2561 1486.6456 1805.9294 2952.8665 3104.0920 3108.6961 3162.3914 3175.2145 3180.1293 Zero-point correction (Hartree): 0.108163 2-ONO2-cycbutoxy_ts1.dspm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43081292 Electronic state : 2-A Cartesian coordinates (Angs): C -1.502156 0.823937 -0.307649 C -0.505454 -0.540261 -0.944591 C -1.226128 -1.385128 0.097570 C -1.936300 -0.188350 0.766456 O -0.750021 1.815666 -0.067579 H -2.203195 0.925494 -1.154034 H -1.909472 -2.067639 -0.404073 H -0.570292 -1.953799 0.747737 H -3.014996 -0.293434 0.859755 H -1.496743 0.075384 1.723019 O 0.865551 -0.360056 -0.997883 H -0.775600 -0.683700 -1.984447 N 1.557613 -0.063466 0.196953 O 2.696288 0.189931 -0.007677 O 0.949086 -0.122945 1.218472 Rotational constants (GHz): 2.9867700 1.3726700 1.2658200 Vibrational harmonic frequencies (cm-1): i403.4213 52.4525 120.1015 158.0365 226.3150 273.3899 377.4557 420.4412 468.1104 558.7340 596.7642 736.9546 781.6238 802.0026 860.0086 882.3218 893.3986 966.1670 996.1492 1076.5883 1096.5498 1157.0684 1200.5079 1216.5085 1267.3607 1288.3897 1332.0392 1375.1267 1430.9070 1466.1604 1473.6409 1490.9219 1799.6437 2940.0737 3104.0746 3110.4668 3172.6365 3178.9283 3187.1656 Zero-point correction (Hartree): 0.108293 2-ONO2-cycbutoxy_ts1.dstp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.42949733 Electronic state : 2-A Cartesian coordinates (Angs): C 2.018900 -0.363617 -0.348263 C 0.311329 0.314341 -0.619066 C 0.843001 1.461417 0.208243 C 2.002659 0.646524 0.807094 O 1.986600 -1.609929 -0.209375 H 2.440427 0.042981 -1.285609 H 1.190270 2.259711 -0.444205 H 0.116501 1.862978 0.911418 H 2.937703 1.182297 0.956068 H 1.710279 0.134243 1.720524 O -0.543246 -0.557378 0.064588 H 0.070326 0.403927 -1.671140 N -1.885922 -0.138185 0.033765 O -2.120746 0.871950 -0.566452 O -2.612531 -0.863498 0.622307 Rotational constants (GHz): 3.3707800 1.0983900 0.9389100 Vibrational harmonic frequencies (cm-1): i549.2082 63.2885 78.4426 127.0362 156.3214 267.8910 352.7426 424.3381 484.9845 567.8854 609.9284 717.7435 780.7452 805.3806 834.7010 880.4371 898.4102 964.7540 982.8588 1055.4928 1078.5623 1143.4125 1181.6078 1197.3562 1270.0027 1289.5702 1353.5519 1356.3516 1419.0865 1470.0079 1485.2780 1498.6670 1778.8743 2934.0982 3099.1977 3102.9410 3154.3866 3169.5321 3187.7893 Zero-point correction (Hartree): 0.107583 2-ONO2-cycbutoxy_ts1.usmm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.72394569 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.63188317 T1 diagnostic: 0.027580 E(MP2/Aug-CC-pVTZ) (Hartree): -510.60409855 E(MP3/Aug-CC-pVTZ) (Hartree): -510.60820337 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.61997877 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.61949549 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.80884784 E(UHF/Aug-CC-pVTZ) (Hartree): -508.79004123 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43738014 Electronic state : 2-A Cartesian coordinates (Angs): C 1.343937 0.963916 0.187245 C 0.415465 -0.617574 0.406779 C 1.657272 -1.260103 -0.145440 C 2.524170 -0.034028 0.194031 O 0.928801 1.427390 -0.909676 H 1.142579 1.534577 1.105671 H 1.932161 -2.209708 0.307867 H 1.553465 -1.375113 -1.221235 H 2.961981 -0.107410 1.188010 H 3.287992 0.214861 -0.537224 O -0.710437 -0.785429 -0.360459 H 0.235293 -0.649085 1.476457 N -1.830249 -0.039347 0.074094 O -1.697407 0.598009 1.074028 O -2.764305 -0.170715 -0.640630 Rotational constants (GHz): 3.5285300 1.1309200 1.0318400 Vibrational harmonic frequencies (cm-1): i413.5505 60.9103 80.3021 115.9264 215.7905 256.7838 365.9645 417.4774 438.5304 583.3127 635.8146 730.0047 787.9927 803.3328 879.9601 896.1001 905.9163 954.9266 985.9238 1061.0668 1106.3042 1166.3598 1202.8893 1224.4494 1270.9216 1285.4173 1355.7265 1362.5900 1429.7932 1459.6116 1484.0449 1499.2340 1797.1233 2987.7752 3098.8549 3107.2051 3157.3564 3165.0500 3175.9546 Zero-point correction (Hartree): 0.108242 ################################################################################# anti-2-ONO2-cyclobutoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 2-ONO2-cycbutoxy.datm 9.406e+40 0.00 0.00 9.406e+40 67.9 2-ONO2-cycbutoxy.dapm 9.066e+40 0.51 0.51 3.843e+40 27.7 2-ONO2-cycbutoxy.uapm 7.716e+40 1.92 1.92 3.039e+39 2.19 2-ONO2-cycbutoxy.uatm 8.405e+40 2.28 2.28 1.797e+39 1.3 2-ONO2-cycbutoxy.damt 8.986e+40 2.52 2.52 1.266e+39 0.914 Total 1.386e+41 100 2-ONO2-cycbutoxy.damt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44027074 Electronic state : 2-A Cartesian coordinates (Angs): C 1.323089 0.564387 0.354349 C 0.438889 -0.054575 -0.743207 C 0.909866 -1.459609 -0.355317 C 2.134345 -0.795210 0.313296 O 2.081202 1.634143 0.074294 H 0.840404 0.650448 1.330649 H 0.265160 -1.923714 0.383052 H 1.105490 -2.146759 -1.172371 H 2.460106 -1.166142 1.277824 H 2.979013 -0.696030 -0.363046 O -0.945198 0.266936 -0.924461 H 0.852357 0.242099 -1.705691 N -1.789749 0.061817 0.146177 O -2.928320 0.285553 -0.109550 O -1.309112 -0.301955 1.186170 Rotational constants (GHz): 3.3772300 1.1133500 1.0263600 Vibrational harmonic frequencies (cm-1): 65.0504 87.9866 126.3050 201.8329 270.3361 322.4400 401.6681 413.8169 581.6806 661.7874 741.1237 775.2501 820.1902 827.8658 841.8613 927.7497 946.3805 965.8187 1054.9286 1083.9144 1127.7685 1156.2697 1180.3035 1210.4898 1245.9998 1249.2246 1264.8988 1336.4188 1386.6993 1429.9889 1481.7008 1503.4034 1757.1482 3070.1086 3122.5594 3127.6012 3130.9146 3189.7479 3201.7344 Zero-point correction (Hartree): 0.110015 2-ONO2-cycbutoxy.dapm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44374714 Electronic state : 2-A Cartesian coordinates (Angs): C 1.189910 0.596359 0.438453 C 0.428376 -0.425854 -0.426247 C 1.540157 -1.446664 -0.195506 C 2.481145 -0.277994 0.160466 O 1.361572 1.852834 0.017339 H 0.919633 0.511785 1.499110 H 1.316540 -2.053919 0.679138 H 1.815493 -2.084325 -1.028913 H 3.159322 -0.384371 0.999225 H 3.003442 0.116486 -0.706775 O -0.821988 -0.910655 0.055134 H 0.344302 -0.076617 -1.453745 N -1.850993 0.019778 -0.007457 O -1.579451 1.104467 -0.436105 O -2.890045 -0.401966 0.388778 Rotational constants (GHz): 3.3754000 1.1857600 0.9366700 Vibrational harmonic frequencies (cm-1): 68.7485 83.2474 109.6294 205.1733 313.7027 333.8365 384.4929 444.7262 578.4239 675.9622 738.0042 794.3483 820.9337 830.2030 847.3235 940.1615 951.0469 985.2435 1058.2212 1118.0042 1135.3811 1164.5280 1203.5325 1218.7995 1247.9987 1259.1543 1264.1173 1321.3706 1372.3574 1431.0654 1480.9782 1501.1338 1766.2179 3020.4623 3112.1237 3123.5120 3129.0991 3177.2422 3196.5521 Zero-point correction (Hartree): 0.110279 2-ONO2-cycbutoxy.datm ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.73102253 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.64265834 T1 diagnostic: 0.023099 E(MP2/Aug-CC-pVTZ) (Hartree): -510.61592446 E(MP3/Aug-CC-pVTZ) (Hartree): -510.62544373 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.62284818 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.63042443 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.82440718 E(UHF/Aug-CC-pVTZ) (Hartree): -508.81629454 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44431796 Electronic state : 2-A Cartesian coordinates (Angs): C 1.698968 -0.568916 -0.244413 C 0.375655 0.010742 0.270959 C 0.770957 1.380352 -0.285264 C 2.242801 0.918038 -0.259372 O 2.439672 -1.383904 0.513663 H 1.615249 -0.912360 -1.282926 H 0.410353 1.493630 -1.306484 H 0.502803 2.249607 0.304732 H 2.893381 1.167871 -1.089432 H 2.729059 1.135454 0.687723 O -0.745198 -0.658455 -0.301314 H 0.327049 -0.017537 1.357676 N -1.968111 -0.102639 0.037165 O -1.955382 0.840180 0.778184 O -2.893017 -0.652757 -0.468396 Rotational constants (GHz): 3.8154800 1.0004900 0.8726500 Vibrational harmonic frequencies (cm-1): 74.3023 77.6308 149.4043 163.8337 255.8998 356.3920 394.6061 442.6288 576.5444 668.8956 734.6842 765.3656 819.7180 833.0746 871.9143 933.0707 952.2571 973.7855 1071.7888 1105.5985 1124.7668 1139.0406 1199.3266 1201.4940 1246.9667 1250.1498 1261.9741 1334.9417 1374.9527 1434.3777 1481.1506 1498.5642 1763.5223 3027.5127 3106.5912 3123.6179 3132.0980 3182.7672 3196.9105 Zero-point correction (Hartree): 0.110040 2-ONO2-cycbutoxy.uapm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44142160 Electronic state : 2-A Cartesian coordinates (Angs): C 1.134725 0.659494 0.435896 C 0.410013 -0.189989 -0.646479 C 1.516260 -1.245542 -0.578038 C 1.983178 -0.654631 0.760862 O 2.004412 1.539531 -0.063870 H 0.522990 1.035243 1.262423 H 1.177684 -2.277756 -0.576357 H 2.241951 -1.093192 -1.371454 H 1.544187 -1.141390 1.627553 H 3.043185 -0.481834 0.910469 O -0.768085 -0.803937 -0.118848 H 0.200384 0.308297 -1.587692 N -1.845387 0.063791 0.021414 O -1.692667 1.193354 -0.345774 O -2.803376 -0.455435 0.497456 Rotational constants (GHz): 3.4392300 1.1548500 0.9793800 Vibrational harmonic frequencies (cm-1): 75.8310 92.1781 108.8597 215.3876 282.8768 333.0587 382.7067 440.0206 633.3510 659.9343 743.1719 762.7981 818.1948 820.6596 893.6323 936.1967 953.1939 980.2890 1017.5912 1060.5397 1099.9639 1171.8096 1207.1482 1231.7813 1253.9703 1270.5831 1291.6170 1315.9689 1360.9520 1418.9368 1467.9736 1485.4183 1767.3205 3047.1347 3120.2648 3120.9211 3156.2791 3177.7006 3194.3670 Zero-point correction (Hartree): 0.110196 2-ONO2-cycbutoxy.uatm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.44081588 Electronic state : 2-A Cartesian coordinates (Angs): C -1.676662 -0.711521 0.070972 C -0.390801 -0.043184 -0.481953 C -0.803460 1.295946 0.138486 C -1.825646 0.562906 1.023200 O -2.717416 -0.660997 -0.765064 H -1.552319 -1.665707 0.591303 H -0.013058 1.845471 0.642374 H -1.278285 1.936558 -0.599283 H -1.448217 0.302607 2.008326 H -2.832955 0.959187 1.088767 O 0.688805 -0.666267 0.220821 H -0.235792 -0.104734 -1.554633 N 1.929559 -0.104694 -0.039409 O 1.974321 0.774015 -0.852775 O 2.808431 -0.592426 0.596365 Rotational constants (GHz): 4.1336900 0.9804100 0.9461100 Vibrational harmonic frequencies (cm-1): 68.6474 99.4504 124.3145 159.6329 285.4524 342.4936 404.8355 435.1676 636.1178 673.8609 735.1284 757.8549 806.1045 820.4345 898.8130 935.4283 955.8056 971.1969 1040.1846 1073.0533 1097.7977 1147.0363 1210.8515 1232.1219 1252.9950 1260.2682 1287.0803 1323.7714 1366.4945 1420.0343 1467.3749 1484.4814 1763.6513 3055.7536 3117.2898 3122.4521 3155.2545 3174.1437 3194.8992 Zero-point correction (Hartree): 0.110167 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 2-ONO2-cycbutoxy_ts1.dapm 1.245e+41 0.00 0.00 1.245e+41 91.6 2-ONO2-cycbutoxy_ts1.uapp 1.025e+41 1.33 1.33 1.076e+40 7.92 2-ONO2-cycbutoxy_ts1.damp 7.820e+40 3.15 3.15 3.799e+38 0.28 2-ONO2-cycbutoxy_ts1.uatp 1.664e+41 3.93 3.93 2.179e+38 0.16 Total 1.358e+41 100 2-ONO2-cycbutoxy_ts1.damp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43343344 Electronic state : 2-A Cartesian coordinates (Angs): C -1.557519 -0.558936 0.486257 C -0.368086 0.058190 -0.813760 C -0.852263 1.423783 -0.379807 C -2.130732 0.850146 0.260013 O -2.112327 -1.606461 0.072461 H -0.854606 -0.632029 1.329560 H -0.202430 1.874375 0.361260 H -0.994048 2.113455 -1.210012 H -2.458924 1.351501 1.167010 H -2.953780 0.785446 -0.448440 O 0.952450 -0.343661 -0.906499 H -0.832913 -0.333704 -1.711192 N 1.819952 -0.067117 0.169987 O 1.335414 0.318698 1.190583 O 2.950544 -0.284617 -0.105834 Rotational constants (GHz): 3.3401400 1.0782800 1.0015500 Vibrational harmonic frequencies (cm-1): i420.4526 60.5190 88.3242 130.5683 248.9566 289.1944 341.3539 426.4122 466.8080 502.0207 628.6456 745.5584 793.3837 810.6657 869.7286 884.9062 901.9924 948.2990 980.1666 1057.2119 1100.9037 1168.6455 1193.4486 1212.3685 1269.7385 1287.4977 1351.5544 1376.7923 1432.8872 1476.6236 1495.7893 1501.3804 1791.1521 2999.2270 3100.8710 3106.4246 3163.3258 3180.6773 3194.5538 Zero-point correction (Hartree): 0.108392 2-ONO2-cycbutoxy_ts1.dapm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -510.72516250 E(CCSD/Aug-CC-pVTZ) (Hartree): -510.63303450 T1 diagnostic: 0.030187 E(MP2/Aug-CC-pVTZ) (Hartree): -510.60017914 E(MP3/Aug-CC-pVTZ) (Hartree): -510.60658106 E(PMP2/Aug-CC-pVTZ) (Hartree): -510.62060676 E(PMP3/Aug-CC-pVTZ) (Hartree): -510.62166195 E(PUHF/Aug-CC-pVTZ) (Hartree): -508.81521581 E(UHF/Aug-CC-pVTZ) (Hartree): -508.79160279 E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43822880 Electronic state : 2-A Cartesian coordinates (Angs): C -1.516933 0.672315 -0.547276 C -0.364667 -0.436178 0.383513 C -1.493564 -1.427871 0.257016 C -2.538877 -0.324726 0.026545 O -1.399187 1.861772 -0.163121 H -1.166719 0.405880 -1.561185 H -1.350260 -2.034486 -0.634931 H -1.630120 -2.076648 1.119063 H -3.356153 -0.576811 -0.644798 H -2.929971 0.070376 0.961660 O 0.796912 -0.790537 -0.257909 H -0.221465 0.072196 1.328642 N 1.934551 0.018925 0.030092 O 1.806120 0.862731 0.857038 O 2.870790 -0.295744 -0.623242 Rotational constants (GHz): 3.2864000 1.0767700 0.9066700 Vibrational harmonic frequencies (cm-1): i387.3969 52.6721 75.1579 111.9640 239.3206 302.8117 324.5583 391.1028 473.4603 516.9864 636.5340 720.8944 797.5371 800.2948 866.4063 881.3997 939.0376 950.6818 980.5924 1071.1461 1126.0505 1153.1887 1194.1632 1222.1943 1266.3312 1283.4562 1355.3694 1367.8808 1430.3659 1476.9704 1496.8006 1497.1063 1807.6872 2940.7202 3100.0784 3103.2973 3153.5108 3167.5905 3201.2333 Zero-point correction (Hartree): 0.108160 2-ONO2-cycbutoxy_ts1.uapp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43605367 Electronic state : 2-A Cartesian coordinates (Angs): C 1.340216 0.690587 0.572928 C 0.353849 -0.248048 -0.685594 C 1.510221 -1.218030 -0.629335 C 2.025084 -0.688572 0.716991 O 1.916040 1.603726 -0.075423 H 0.585682 0.971786 1.325826 H 1.219909 -2.264947 -0.674299 H 2.201375 -0.986882 -1.435474 H 1.602764 -1.242002 1.553274 H 3.103921 -0.609931 0.815952 O -0.761304 -0.803784 -0.084923 H 0.139866 0.386385 -1.535798 N -1.874811 0.065356 0.027602 O -1.744998 1.166404 -0.407272 O -2.797995 -0.457286 0.556039 Rotational constants (GHz): 3.2917700 1.1291800 0.9627500 Vibrational harmonic frequencies (cm-1): i425.6576 65.8455 86.5325 95.3653 225.7340 264.9611 363.3070 376.8913 466.7698 589.0905 613.4207 741.6445 779.3357 805.1416 876.2959 894.6399 906.4412 970.3463 995.0441 1054.3338 1099.4321 1126.4595 1201.7050 1220.3016 1270.5799 1299.4181 1346.8492 1351.1318 1419.7048 1456.9541 1476.3046 1494.0082 1797.5341 2967.7579 3103.3565 3109.9133 3165.3636 3177.5935 3200.0838 Zero-point correction (Hartree): 0.108112 2-ONO2-cycbutoxy_ts1.uatp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -511.43128044 Electronic state : 2-A Cartesian coordinates (Angs): C -1.894920 -0.691592 0.196501 C -0.311472 0.031256 -0.499654 C -0.865738 1.321000 0.052649 C -1.892489 0.640461 0.972703 O -2.636046 -0.838408 -0.808143 H -1.521703 -1.588355 0.714767 H -0.118592 1.951732 0.530371 H -1.353175 1.871694 -0.747943 H -1.505555 0.498532 1.979455 H -2.874602 1.103616 1.003975 O 0.679718 -0.583116 0.272289 H -0.217040 -0.160591 -1.560341 N 1.985092 -0.114946 -0.019278 O 2.072511 0.720316 -0.869468 O 2.819159 -0.633636 0.640506 Rotational constants (GHz): 3.9395300 0.9462500 0.9108800 Vibrational harmonic frequencies (cm-1): i521.6260 52.7513 74.9389 115.5393 146.6320 294.1323 301.8395 407.3925 460.2617 580.2565 610.4043 696.1675 772.7846 799.9110 834.7582 879.2119 908.5338 949.2477 993.7972 1041.3717 1088.3081 1129.4124 1178.3667 1214.2245 1273.9052 1294.6610 1351.0223 1355.3803 1419.8784 1460.8585 1474.4846 1498.9718 1786.8224 2982.8060 3101.8425 3106.5738 3160.3102 3175.8561 3203.1012 Zero-point correction (Hartree): 0.107476 ################################################################################# syn-2-ONO2-cyclopentoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-cycpentoxy.dsmt 5.151e+41 0.00 0.00 5.151e+41 52.6 2-ONO2-cycpentoxy.usmm 4.383e+41 0.21 0.21 3.072e+41 31.3 2-ONO2-cycpentoxy.dstt 7.863e+41 1.18 1.18 1.078e+41 11 2-ONO2-cycpentoxy.dstp 4.404e+41 1.31 1.31 4.787e+40 4.88 2-ONO2-cycpentoxy.dspt 1.304e+41 2.53 2.53 1.822e+39 0.186 2-ONO2-cycpentoxy.uspm 1.260e+41 3.50 3.50 3.394e+38 0.0346 Total 9.801e+41 100 2-ONO2-cycpentoxy.dsmt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -550.00166213 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.90529319 T1 diagnostic: 0.021562 E(MP2/Aug-CC-pVTZ) (Hartree): -549.87011426 E(MP3/Aug-CC-pVTZ) (Hartree): -549.88832499 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.87656585 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.89296696 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.89774331 E(UHF/Aug-CC-pVTZ) (Hartree): -547.89019479 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77807888 Electronic state : 2-A Cartesian coordinates (Angs): C 0.779502 0.934523 0.300403 C 0.302399 -0.544759 0.452327 C 1.443899 -1.421736 -0.056635 C 2.680386 -0.535906 0.100875 C 2.188153 0.832804 -0.359330 O 0.000304 1.723697 -0.477322 H 0.899416 1.393992 1.289359 H 1.508417 -2.372399 0.466376 H 1.274053 -1.625936 -1.114782 H 2.988506 -0.491156 1.147345 H 3.527087 -0.892241 -0.481503 H 2.818172 1.669966 -0.074497 H 2.059414 0.842984 -1.442298 O -0.833537 -0.827276 -0.366639 H 0.050324 -0.754705 1.489676 N -1.992355 -0.180078 0.026811 O -2.900509 -0.348351 -0.721385 O -1.959375 0.439492 1.053697 Rotational constants (GHz): 2.8784300 0.9663700 0.8336800 Vibrational harmonic frequencies (cm-1): 23.1833 87.2282 118.3491 188.4332 263.1304 315.0038 347.7152 356.8103 491.2498 538.9911 625.3490 688.6359 747.1633 810.6242 823.8537 855.0872 896.6946 930.7633 948.2145 954.3908 997.8326 1030.5950 1046.8619 1106.0509 1142.7950 1195.5487 1198.9938 1225.5954 1257.3683 1307.7861 1319.0131 1328.3020 1341.3271 1364.9316 1377.5299 1426.9647 1488.2348 1497.2883 1511.3426 1762.3510 3012.5025 3070.5832 3085.8324 3089.7765 3118.9860 3138.6779 3151.2860 3164.3139 Zero-point correction (Hartree): 0.140721 2-ONO2-cycpentoxy.dspt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77402934 Electronic state : 2-A Cartesian coordinates (Angs): C -0.908717 0.960047 -0.528010 C -0.330553 -0.441326 -0.918662 C -1.059191 -1.470723 -0.052373 C -2.346017 -0.744992 0.365756 C -1.900889 0.694626 0.618786 O 0.004118 1.938845 -0.312123 H -1.480008 1.338762 -1.394560 H -1.245735 -2.395563 -0.593013 H -0.465309 -1.703722 0.827911 H -3.073451 -0.772281 -0.448771 H -2.811311 -1.201610 1.235943 H -2.715925 1.413535 0.627434 H -1.356232 0.768949 1.558510 O 1.101923 -0.502981 -0.914728 H -0.519514 -0.631503 -1.973172 N 1.740467 -0.177139 0.265540 O 2.924941 -0.194805 0.172361 O 1.063570 0.063642 1.227986 Rotational constants (GHz): 2.4738600 1.1170300 0.9846300 Vibrational harmonic frequencies (cm-1): 69.2057 91.3467 164.0718 187.0885 260.0751 299.7558 387.5367 393.2791 486.9300 543.9216 622.2085 655.5758 774.5575 795.3678 815.3827 849.2244 907.9572 930.9839 934.5539 956.0778 988.2985 1037.2439 1064.3571 1111.3659 1127.4971 1183.5794 1196.4829 1209.2854 1252.9943 1287.1557 1313.5572 1329.7592 1337.7401 1348.8900 1380.6730 1423.1505 1489.4875 1495.9057 1511.3404 1758.2282 2934.1419 3064.3536 3104.0155 3109.4170 3118.8792 3137.5438 3158.8231 3161.6249 Zero-point correction (Hartree): 0.140702 2-ONO2-cycpentoxy.dstp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77572062 Electronic state : 2-A Cartesian coordinates (Angs): C 1.556537 -0.681599 -0.489402 C 0.217466 0.016772 -0.759366 C 0.568131 1.480075 -0.548462 C 1.515718 1.475954 0.671074 C 2.085632 0.044115 0.786955 O 1.537615 -2.015411 -0.273624 H 2.237089 -0.434268 -1.316874 H 1.082561 1.838550 -1.440861 H -0.315249 2.099217 -0.413993 H 2.308649 2.210764 0.553020 H 0.970751 1.729097 1.577437 H 3.169601 0.000189 0.825799 H 1.687559 -0.473766 1.656786 O -0.655019 -0.456188 0.282845 H -0.211826 -0.224595 -1.727233 N -1.985343 -0.123382 0.128155 O -2.305400 0.453581 -0.874037 O -2.663776 -0.468659 1.042822 Rotational constants (GHz): 2.2874700 0.9937700 0.8625800 Vibrational harmonic frequencies (cm-1): 66.2286 80.5192 92.6454 140.0242 187.2904 255.1578 328.6578 389.2651 535.6068 560.5711 614.7493 708.8384 761.4425 792.3405 820.9598 860.2485 866.8896 905.6666 946.7522 970.6420 1008.2470 1032.1877 1054.1461 1062.5798 1150.5908 1160.4412 1206.9596 1241.0644 1256.3431 1290.1964 1301.3425 1329.0914 1340.8442 1362.3320 1368.3563 1429.2713 1489.7757 1495.1411 1517.3700 1756.4978 2993.1889 3088.5370 3102.6399 3112.8988 3139.5106 3153.6004 3154.1182 3171.8092 Zero-point correction (Hartree): 0.140457 2-ONO2-cycpentoxy.dstt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77622606 Electronic state : 2-A Cartesian coordinates (Angs): C -1.311224 -0.917564 0.507159 C -0.163375 0.084717 0.345059 C -0.661124 1.046068 -0.719408 C -2.110962 1.296989 -0.280383 C -2.553774 0.028888 0.488339 O -1.463310 -1.715809 -0.587330 H -1.254941 -1.501394 1.430273 H -0.065556 1.952042 -0.780738 H -0.630995 0.532909 -1.680245 H -2.159592 2.161739 0.379727 H -2.757132 1.502109 -1.129588 H -2.826966 0.245073 1.519195 H -3.391410 -0.484964 0.023471 O 1.004335 -0.668564 -0.005925 H 0.010922 0.591803 1.295056 N 2.190097 0.037357 0.056491 O 3.134795 -0.602743 -0.279020 O 2.142648 1.175190 0.435126 Rotational constants (GHz): 2.8922300 0.8801100 0.7446600 Vibrational harmonic frequencies (cm-1): 37.6795 76.8263 88.8057 123.4918 216.2756 269.8241 340.4237 393.2097 423.3187 601.1415 673.8641 722.5789 755.8981 770.9873 821.4018 881.6216 888.1343 906.9029 939.7278 958.2751 1000.6868 1023.0971 1062.3442 1108.4240 1155.9478 1166.2233 1215.6509 1240.2010 1264.8139 1295.8897 1325.1413 1328.6310 1333.4066 1365.9586 1399.4503 1427.4531 1483.7913 1497.0113 1516.9575 1758.4528 3055.2368 3092.6215 3095.0871 3103.9605 3106.4302 3139.5720 3158.1082 3168.2190 Zero-point correction (Hartree): 0.140743 2-ONO2-cycpentoxy.usmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77786245 Electronic state : 2-A Cartesian coordinates (Angs): C 0.813396 1.017857 0.442262 C 0.313802 -0.419845 0.771644 C 1.515535 -1.322449 0.537265 C 2.197351 -0.695139 -0.676376 C 2.145565 0.803582 -0.379079 O -0.008059 1.732877 -0.365784 H 1.036098 1.568033 1.362451 H 2.165674 -1.257194 1.412013 H 1.222548 -2.361879 0.406488 H 3.216917 -1.046674 -0.821558 H 1.628223 -0.922559 -1.577021 H 2.977264 1.111481 0.252272 H 2.146432 1.427781 -1.268853 O -0.657387 -0.836757 -0.194727 H -0.116295 -0.493020 1.766417 N -1.889095 -0.211879 -0.078890 O -2.083130 0.454320 0.898200 O -2.622310 -0.456296 -0.981973 Rotational constants (GHz): 2.6038700 1.0481100 0.9196200 Vibrational harmonic frequencies (cm-1): 26.1995 88.0186 125.0642 164.0990 261.5207 311.5318 357.7031 378.5499 508.7647 578.3303 603.1686 747.0742 773.8669 804.6966 818.1715 846.3254 850.3728 923.6450 941.7046 950.6204 1000.9296 1011.0316 1047.9833 1061.6796 1161.8027 1182.3740 1203.0898 1217.2725 1265.1091 1300.7235 1319.9570 1342.5620 1357.9730 1365.4023 1367.0072 1429.9913 1480.3247 1488.2771 1505.7610 1763.8681 3031.8216 3075.7565 3093.7597 3099.6253 3138.7718 3145.1859 3145.8355 3158.3119 Zero-point correction (Hartree): 0.140840 2-ONO2-cycpentoxy.uspm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77254901 Electronic state : 2-A Cartesian coordinates (Angs): C 0.989311 1.034700 0.450464 C 0.307469 -0.242168 1.039392 C 0.971654 -1.446917 0.344020 C 1.865239 -0.859747 -0.756844 C 2.271910 0.508748 -0.206085 O 0.180083 1.773238 -0.357747 H 1.210747 1.743199 1.267450 H 1.583619 -1.967008 1.081209 H 0.235787 -2.153440 -0.029757 H 2.721831 -1.494336 -0.972661 H 1.293764 -0.731424 -1.673659 H 3.045963 0.391811 0.555568 H 2.629616 1.208020 -0.957904 O -1.122312 -0.168835 1.027786 H 0.479694 -0.283184 2.112069 N -1.743909 -0.149737 -0.208331 O -1.074262 -0.365103 -1.179156 O -2.911905 0.056554 -0.134592 Rotational constants (GHz): 2.5459800 1.1171300 1.0234000 Vibrational harmonic frequencies (cm-1): 70.0116 81.3451 160.6135 213.5713 252.7991 301.1909 379.5589 409.7374 484.6100 584.9584 637.5107 718.0037 769.9600 800.2589 814.9206 840.7968 879.9485 918.8383 927.8491 951.9497 1017.6820 1037.6476 1079.1580 1091.5397 1118.2593 1154.9304 1166.8902 1212.3959 1267.1511 1281.6855 1300.3522 1330.3527 1347.5405 1355.9171 1379.3376 1422.9053 1478.8935 1488.2894 1508.1455 1761.9372 2950.2464 3068.7228 3084.7452 3104.3603 3130.9093 3144.8915 3151.0730 3158.6162 Zero-point correction (Hartree): 0.140775 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-cycpentoxy_ts1.dsmm 3.826e+41 0.00 0.00 3.826e+41 74.4 2-ONO2-cycpentoxy_ts1.usmt 2.773e+41 0.44 0.44 1.309e+41 25.5 2-ONO2-cycpentoxy_ts1.dspm 1.987e+41 3.79 3.79 3.304e+38 0.0643 2-ONO2-cycpentoxy_ts1.uspt 1.770e+41 4.06 4.06 1.877e+38 0.0365 Total 5.141e+41 100 2-ONO2-cycpentoxy_ts1.dsmm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.98714212 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.88682089 T1 diagnostic: 0.028698 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84498646 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85989197 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.86629849 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.87566005 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.88089145 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85631086 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.76449400 Electronic state : 2-A Cartesian coordinates (Angs): C 0.908539 1.156752 0.246287 C 0.221564 -0.693729 0.349189 C 1.399371 -1.429833 -0.206631 C 2.630206 -0.615934 0.191600 C 2.315069 0.814809 -0.231337 O 0.080696 1.718341 -0.506749 H 0.815749 1.321793 1.334624 H 1.425900 -2.451762 0.176082 H 1.307047 -1.470953 -1.292243 H 2.772744 -0.669518 1.273581 H 3.534507 -1.000194 -0.275269 H 3.023669 1.533793 0.181053 H 2.321898 0.906821 -1.317798 O -0.894227 -0.820383 -0.436323 H 0.019679 -0.758632 1.411954 N -2.041941 -0.150323 0.059130 O -1.985188 0.268303 1.173163 O -2.923294 -0.135195 -0.730161 Rotational constants (GHz): 2.7417100 0.9345900 0.8098600 Vibrational harmonic frequencies (cm-1): i394.5058 45.3710 75.6774 108.8682 183.3286 272.2962 287.5830 339.5745 404.4606 457.8239 487.9194 533.3086 639.2147 729.2285 794.8072 841.8369 858.9530 889.3751 896.8483 953.5844 967.4782 985.7133 1022.0869 1069.6954 1147.2816 1169.8449 1199.7656 1221.0266 1262.4145 1319.2212 1321.6550 1357.8623 1362.5077 1371.5955 1436.0090 1476.0053 1485.7229 1503.2948 1530.5038 1802.6677 2939.5307 3065.5429 3071.0097 3077.9266 3123.4922 3129.4654 3138.7598 3178.8547 Zero-point correction (Hartree): 0.137913 2-ONO2-cycpentoxy_ts1.dspm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75852082 Electronic state : 2-A Cartesian coordinates (Angs): C -1.091257 1.185009 -0.452742 C -0.233760 -0.545439 -0.968400 C -0.999958 -1.503231 -0.091940 C -2.299756 -0.800961 0.314542 C -1.914356 0.624144 0.694510 O -0.127635 1.961222 -0.294972 H -1.651272 1.241115 -1.405888 H -1.194451 -2.417320 -0.656545 H -0.420630 -1.762406 0.787957 H -2.988984 -0.781670 -0.533232 H -2.798470 -1.330081 1.123383 H -2.791518 1.256723 0.838774 H -1.311096 0.650231 1.600270 O 1.141603 -0.465412 -0.946394 H -0.484861 -0.550298 -2.022694 N 1.775856 -0.156685 0.282332 O 1.098107 -0.101283 1.259539 O 2.943526 -0.015356 0.146307 Rotational constants (GHz): 2.3407900 1.0920500 0.9571700 Vibrational harmonic frequencies (cm-1): i400.0142 55.4804 86.5980 151.3059 207.2862 257.4598 288.0910 346.9583 394.4771 465.2118 479.6619 546.7175 620.6637 743.9985 795.8810 823.1444 848.9917 877.7723 889.2650 939.3241 955.2561 968.0282 1014.9830 1054.0744 1149.9197 1173.1433 1187.4995 1207.9519 1260.9476 1318.7627 1325.6793 1362.6962 1374.5051 1379.5587 1435.2188 1475.4101 1484.1178 1503.1653 1546.9815 1798.8594 2916.3516 3062.1938 3074.2140 3083.2979 3134.7080 3148.1408 3167.9179 3183.7834 Zero-point correction (Hartree): 0.137979 2-ONO2-cycpentoxy_ts1.usmt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.76395477 Electronic state : 2-A Cartesian coordinates (Angs): C 0.889879 1.181602 0.300024 C 0.202629 -0.645324 0.623538 C 1.409337 -1.458499 0.249338 C 2.333674 -0.572275 -0.593782 C 2.348490 0.772168 0.120191 O 0.220960 1.521993 -0.703730 H 0.594003 1.585727 1.281603 H 1.917864 -1.752188 1.167950 H 1.100806 -2.361510 -0.276673 H 3.323527 -1.011829 -0.698367 H 1.905148 -0.443021 -1.587932 H 2.833465 0.685299 1.095033 H 2.858468 1.545158 -0.453381 O -0.835173 -0.878771 -0.247486 H -0.108290 -0.563810 1.658128 N -1.996269 -0.109297 -0.001608 O -2.793186 -0.211643 -0.870462 O -2.036997 0.495324 1.025309 Rotational constants (GHz): 2.6994800 0.9750400 0.8601900 Vibrational harmonic frequencies (cm-1): i421.9612 50.7839 83.3799 116.6913 198.7961 260.1813 284.5550 323.9523 410.3333 433.6574 565.9462 605.2977 620.5500 741.3444 796.3909 845.0583 856.6683 895.0785 905.0491 936.2954 951.0246 988.0752 1021.8787 1052.4381 1097.6531 1137.1850 1212.8272 1216.9575 1272.4752 1322.8045 1331.8722 1354.3372 1361.8037 1369.0836 1427.5911 1476.9891 1482.3581 1496.5774 1519.2111 1800.1562 2966.2840 3068.4003 3079.3872 3088.4025 3130.1889 3130.3693 3145.3188 3179.2337 Zero-point correction (Hartree): 0.138082 2-ONO2-cycpentoxy_ts1.uspt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75811221 Electronic state : 2-A Cartesian coordinates (Angs): C 1.131938 1.248746 0.361098 C 0.219804 -0.396638 1.088263 C 0.948165 -1.470531 0.313599 C 1.817855 -0.813156 -0.765970 C 2.341888 0.479705 -0.151794 O 0.280060 1.686163 -0.436131 H 1.227426 1.738801 1.344995 H 1.594083 -1.979998 1.031140 H 0.255593 -2.199275 -0.097958 H 2.619809 -1.476976 -1.082749 H 1.203317 -0.571339 -1.630738 H 3.023731 0.271044 0.676117 H 2.864021 1.099908 -0.880066 O -1.138686 -0.197372 1.056545 H 0.480546 -0.285002 2.134511 N -1.786926 -0.129023 -0.206893 O -2.863688 0.353031 -0.116610 O -1.217427 -0.589667 -1.143576 Rotational constants (GHz): 2.4498300 1.0931600 0.9914500 Vibrational harmonic frequencies (cm-1): i389.4459 54.8452 101.2486 139.8064 222.9650 262.5385 271.8505 337.9782 376.6026 428.0573 552.2032 590.9745 619.4570 732.1283 787.0005 825.8841 845.1199 872.0496 891.1516 927.2627 944.1328 983.8536 998.8364 1049.9673 1100.5211 1155.6698 1201.9984 1217.4230 1270.5590 1328.7454 1329.9025 1359.3353 1370.5028 1379.0524 1433.8676 1475.8915 1481.8681 1497.8183 1546.8862 1804.0760 2953.9435 3064.2317 3071.4854 3102.4658 3125.0833 3150.8942 3157.4992 3177.2624 Zero-point correction (Hartree): 0.137995 ################################################################################# anti-2-ONO2-cyclopentoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- 2-ONO2-cycpentoxy.dapt 8.648e+41 0.00 0.00 8.648e+41 99.3 2-ONO2-cycpentoxy.uamp 1.591e+41 2.16 2.16 4.156e+39 0.477 2-ONO2-cycpentoxy.damt 1.825e+41 2.83 2.83 1.538e+39 0.177 Total 8.705e+41 100 2-ONO2-cycpentoxy.damt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77515826 Electronic state : 2-A Cartesian coordinates (Angs): C -1.063283 0.829131 -0.352913 C -0.250518 0.269020 0.832063 C -0.608614 -1.219427 0.984529 C -1.519169 -1.538850 -0.207557 C -2.210512 -0.212502 -0.520586 O -1.631156 2.043162 -0.128138 H -0.478636 0.839201 -1.278592 H 0.274820 -1.851502 1.028208 H -1.150197 -1.351443 1.920458 H -0.922270 -1.853982 -1.060968 H -2.238154 -2.324404 0.015552 H -2.652038 -0.151237 -1.510716 H -2.980433 0.010554 0.219926 O 1.160437 0.579619 0.785013 H -0.531397 0.839032 1.715348 N 1.899976 -0.018060 -0.209251 O 3.057969 0.247811 -0.158311 O 1.324130 -0.719846 -0.998274 Rotational constants (GHz): 2.3218100 1.0403100 0.8815700 Vibrational harmonic frequencies (cm-1): 68.2953 83.7767 139.1997 206.7302 250.6291 291.3131 372.5367 402.4379 429.0978 535.2987 615.9768 644.4288 761.1334 811.0728 821.9415 855.0230 898.9270 930.0653 934.7653 963.1623 998.9730 1034.5725 1099.8136 1116.4550 1127.1959 1160.5109 1189.6560 1235.4946 1266.6948 1277.7447 1313.1885 1338.7882 1353.4430 1355.7020 1388.9293 1429.0024 1489.3117 1493.7657 1511.1671 1752.6193 3044.0306 3080.7538 3092.5959 3102.4052 3128.9981 3144.1546 3154.1466 3165.0054 Zero-point correction (Hartree): 0.140930 2-ONO2-cycpentoxy.dapt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -550.00348282 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.90705820 T1 diagnostic: 0.021502 E(MP2/Aug-CC-pVTZ) (Hartree): -549.87216303 E(MP3/Aug-CC-pVTZ) (Hartree): -549.89000730 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.87858853 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.89462736 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.89960199 E(UHF/Aug-CC-pVTZ) (Hartree): -547.89208481 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77937144 Electronic state : 2-A Cartesian coordinates (Angs): C -0.855433 0.903086 -0.342146 C -0.205066 -0.013752 0.712978 C -1.267333 -1.048823 1.034992 C -1.898796 -1.339309 -0.325825 C -2.011729 0.042775 -0.980640 O -1.482183 1.970581 0.223290 H -0.142636 1.219489 -1.110548 H -0.858060 -1.921791 1.538316 H -1.994284 -0.574019 1.695863 H -1.238288 -1.980992 -0.907858 H -2.865152 -1.832116 -0.247309 H -1.919736 0.031520 -2.062591 H -2.960718 0.514421 -0.727699 O 0.879109 -0.759698 0.119644 H 0.162745 0.547118 1.566899 N 2.044907 -0.042366 -0.079648 O 2.900874 -0.679680 -0.607075 O 2.068690 1.097431 0.291179 Rotational constants (GHz): 2.3855000 0.9867100 0.8261500 Vibrational harmonic frequencies (cm-1): 23.1231 75.0009 101.1123 154.6687 244.5386 286.5846 353.8409 389.0800 441.3664 573.0712 646.6031 686.2685 762.5859 818.9931 821.6870 847.9248 890.2344 932.8539 943.3506 960.5809 995.7004 1018.7026 1047.3151 1075.2998 1151.6553 1180.5532 1208.0884 1216.6851 1277.0006 1293.0060 1316.9429 1329.7594 1335.9097 1354.0352 1385.1546 1426.4476 1478.6040 1488.1679 1510.8105 1757.8114 3043.8886 3085.1764 3093.9645 3095.9727 3142.6188 3149.8061 3155.9602 3163.4639 Zero-point correction (Hartree): 0.140636 2-ONO2-cycpentoxy.uamp ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.77631878 Electronic state : 2-A Cartesian coordinates (Angs): C 0.965954 0.918486 0.316687 C 0.217662 0.198363 -0.838671 C 0.642467 -1.273192 -0.835297 C 1.971423 -1.258716 -0.076888 C 1.751879 -0.227698 1.029188 O 1.930086 1.751860 -0.169919 H 0.297341 1.433977 1.010518 H -0.087473 -1.870793 -0.292477 H 0.723537 -1.669470 -1.844619 H 2.233973 -2.238186 0.317545 H 2.779756 -0.931631 -0.731177 H 1.102859 -0.618835 1.810327 H 2.668268 0.144246 1.480025 O -1.205976 0.423866 -0.887791 H 0.520181 0.686526 -1.762585 N -1.943238 -0.002628 0.195114 O -1.349335 -0.419322 1.153854 O -3.116286 0.110985 0.038424 Rotational constants (GHz): 2.5395900 0.9693800 0.8997500 Vibrational harmonic frequencies (cm-1): 69.2356 91.5808 153.9603 178.3600 259.5703 321.2997 345.4261 411.1406 433.2824 549.3380 608.4591 689.6652 770.6668 822.0487 840.9247 854.6882 882.5798 895.4686 933.2762 941.3921 994.9156 1031.3270 1086.8588 1089.9574 1116.9644 1168.1604 1199.3485 1233.1253 1269.4960 1302.9921 1323.4353 1331.6564 1349.0721 1361.3258 1382.1995 1426.4161 1479.8046 1492.1240 1507.2643 1755.2361 3064.0223 3085.9604 3104.4338 3107.1562 3128.9325 3137.7066 3156.0789 3163.7055 Zero-point correction (Hartree): 0.141023 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 2-ONO2-cycpentoxy_ts1.datm 6.325e+41 0.00 0.00 6.325e+41 54.4 2-ONO2-cycpentoxy_ts1.uapm 6.716e+41 0.15 0.15 5.234e+41 45 2-ONO2-cycpentoxy_ts1.uamm 2.203e+41 2.25 2.25 4.926e+39 0.424 2-ONO2-cycpentoxy_ts1.damt 2.419e+41 2.85 2.85 1.953e+39 0.168 Total 1.163e+42 100 2-ONO2-cycpentoxy_ts1.damt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75844342 Electronic state : 2-A Cartesian coordinates (Angs): C -1.335241 0.927094 -0.494196 C -0.129807 0.173158 0.957879 C -0.549187 -1.278203 0.931546 C -1.496907 -1.519923 -0.252384 C -2.304398 -0.241446 -0.426485 O -1.618804 2.060425 -0.071364 H -0.559495 0.827251 -1.274495 H 0.317600 -1.935833 0.905757 H -1.082463 -1.464238 1.865049 H -0.912321 -1.712687 -1.150712 H -2.131067 -2.386198 -0.075860 H -2.895167 -0.254829 -1.343994 H -2.984493 -0.071344 0.410041 O 1.191878 0.559198 0.812851 H -0.497692 0.790296 1.766664 N 1.937194 -0.003033 -0.235269 O 3.079965 0.307301 -0.190949 O 1.356710 -0.693833 -1.019755 Rotational constants (GHz): 2.2489500 0.9974300 0.8497800 Vibrational harmonic frequencies (cm-1): i412.3198 63.4074 87.4392 124.0501 209.0782 258.1768 288.0606 307.7871 379.1542 435.7403 517.8172 571.7732 608.5042 737.3143 801.9504 817.5354 847.2676 880.7515 898.9459 918.1242 927.8102 992.6371 1027.0294 1054.1100 1127.8121 1169.4137 1184.8378 1214.8167 1266.9264 1319.4947 1330.6093 1360.5687 1375.5197 1378.8606 1432.2032 1473.8518 1482.8555 1503.8830 1560.8292 1784.2666 2960.1938 3070.1737 3074.4105 3097.8788 3119.5999 3133.7264 3146.9626 3202.0848 Zero-point correction (Hartree): 0.137889 2-ONO2-cycpentoxy_ts1.datm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.98584804 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.88561321 T1 diagnostic: 0.028927 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84299029 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85798008 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.86546436 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.87474175 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.88188878 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85608875 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.76274667 Electronic state : 2-A Cartesian coordinates (Angs): C -1.053356 1.060674 -0.433393 C -0.111640 -0.251713 0.770530 C -1.238069 -1.224220 0.922733 C -1.992966 -1.246975 -0.407134 C -2.293538 0.217362 -0.711764 O -1.119152 2.093540 0.261804 H -0.254439 0.984549 -1.194832 H -0.856773 -2.204889 1.212820 H -1.888440 -0.855292 1.715985 H -1.354089 -1.678790 -1.179207 H -2.896692 -1.850537 -0.351396 H -2.600957 0.366203 -1.747570 H -3.083975 0.591648 -0.060659 O 0.909821 -0.834382 0.041830 H 0.222898 0.376815 1.583678 N 2.080065 -0.054493 -0.099870 O 2.094603 1.005218 0.442093 O 2.900907 -0.599253 -0.761422 Rotational constants (GHz): 2.2749100 0.9610200 0.7902500 Vibrational harmonic frequencies (cm-1): i410.6190 51.4360 60.5270 77.1130 184.4457 238.7514 289.1983 333.1569 386.9340 480.3785 511.5912 560.2205 614.6033 747.0505 800.9479 837.9215 851.6368 887.0816 908.7740 918.3996 939.4344 1009.0185 1029.4506 1036.8840 1111.3276 1159.7723 1199.1355 1215.4740 1259.8427 1316.7508 1336.8368 1356.6955 1360.9960 1368.0310 1421.7014 1470.3461 1482.6149 1502.3792 1538.8589 1793.6203 2930.0838 3072.7390 3077.1117 3079.3103 3125.3599 3127.9694 3140.0188 3216.7820 Zero-point correction (Hartree): 0.137644 2-ONO2-cycpentoxy_ts1.uamm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75957108 Electronic state : 2-A Cartesian coordinates (Angs): C -1.237237 -1.037732 0.422308 C -0.099320 -0.053531 -0.959672 C -0.567995 1.355073 -0.718473 C -1.951265 1.257885 -0.072765 C -1.817167 0.227121 1.043310 O -1.939469 -1.729416 -0.342439 H -0.390309 -1.513115 0.940780 H 0.118068 1.878762 -0.056744 H -0.598151 1.886919 -1.671808 H -2.290140 2.227272 0.286737 H -2.675955 0.896449 -0.803638 H -1.154272 0.592338 1.827095 H -2.782040 -0.022989 1.483002 O 1.251708 -0.365866 -0.932826 H -0.483337 -0.557458 -1.836955 N 1.975214 -0.034619 0.227063 O 3.145640 -0.136230 0.072200 O 1.350564 0.276671 1.197296 Rotational constants (GHz): 2.4405500 0.9321300 0.8732400 Vibrational harmonic frequencies (cm-1): i420.1262 62.2719 93.3900 135.3227 184.3720 269.3718 278.2921 311.4373 406.4899 445.0243 490.7183 611.1325 633.2748 743.0429 808.1260 825.5052 858.7348 885.8365 909.7223 913.1516 934.6946 992.1385 1012.9936 1038.2699 1109.8833 1155.7432 1188.0211 1216.3467 1264.9924 1324.3880 1329.3268 1362.2627 1373.2531 1376.5640 1428.4833 1474.4152 1483.4746 1500.1397 1531.9290 1784.7037 2988.0071 3069.8766 3082.4111 3089.2420 3132.3663 3140.8997 3147.4843 3201.6792 Zero-point correction (Hartree): 0.138055 2-ONO2-cycpentoxy_ts1.uapm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.76262738 Electronic state : 2-A Cartesian coordinates (Angs): C 1.012312 1.078254 0.463655 C 0.090005 -0.403811 -0.579505 C 1.176166 -1.442487 -0.566779 C 2.485110 -0.770742 -0.137873 C 2.099516 0.157501 1.005573 O 1.285380 1.886640 -0.442372 H 0.149124 1.282504 1.120409 H 0.902080 -2.210417 0.157065 H 1.253868 -1.913323 -1.547180 H 3.232039 -1.509630 0.145274 H 2.886495 -0.173904 -0.956419 H 1.714236 -0.412212 1.853880 H 2.934860 0.768809 1.346088 O -1.009282 -0.836526 0.134438 H -0.149637 0.144678 -1.479550 N -2.161640 -0.019444 0.043930 O -2.090116 0.947838 -0.646526 O -3.057263 -0.442038 0.697273 Rotational constants (GHz): 2.5285800 0.8892500 0.7624700 Vibrational harmonic frequencies (cm-1): i400.0315 46.0200 60.0584 80.5103 205.9490 232.7584 277.4902 339.3831 370.6327 427.9143 510.6486 619.0126 637.6822 731.8403 800.6496 832.1074 854.4290 889.3109 911.5293 927.1097 934.8892 1002.7785 1026.5522 1032.2721 1113.2774 1133.1145 1202.1879 1219.9528 1271.9857 1320.6066 1326.8855 1359.4231 1363.9587 1372.4689 1424.7945 1476.6185 1485.5063 1500.6800 1542.0837 1794.7434 2958.6585 3069.8196 3076.9407 3091.0113 3124.5893 3127.8813 3144.4324 3216.4820 Zero-point correction (Hartree): 0.137760 ################################################################################# syn-2-ONO2-cyclohexoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- 2-ONO2-cychexoxy.smp 7.985e+41 0.00 0.00 7.985e+41 84 2-ONO2-cychexoxy.stt 7.332e+41 0.93 0.93 1.521e+41 16 2-ONO2-cychexoxy.spp 1.589e+42 6.20 6.20 4.535e+37 0.00477 Total 9.507e+41 100 2-ONO2-cychexoxy.smp ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.25421607 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.15014760 T1 diagnostic: 0.019642 E(MP2/Aug-CC-pVTZ) (Hartree): -589.10669513 E(MP3/Aug-CC-pVTZ) (Hartree): -589.13386065 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.11229071 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.13785523 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.95438225 E(UHF/Aug-CC-pVTZ) (Hartree): -586.94776942 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.09567575 Electronic state : 2-A Cartesian coordinates (Angs): C 0.489198 -0.996643 0.091575 C -0.029160 0.405833 -0.243285 C 0.925195 1.460532 0.287654 C 2.310300 1.260284 -0.328229 C 2.843984 -0.144620 -0.056474 C 1.867342 -1.208520 -0.554153 O 0.538952 -1.225206 1.440790 H -0.205724 -1.759636 -0.294616 H 0.533639 2.452237 0.065193 H 0.977051 1.357589 1.374105 H 2.252164 1.421860 -1.408863 H 2.995278 2.009858 0.066553 H 3.814941 -0.279318 -0.532575 H 2.990976 -0.276161 1.018869 H 1.757124 -1.143544 -1.639298 H 2.211945 -2.211674 -0.309473 O -1.289412 0.671670 0.401557 H -0.158179 0.505578 -1.321249 N -2.386111 0.054387 -0.160627 O -2.210316 -0.624230 -1.137580 O -3.402673 0.287931 0.410635 Rotational constants (GHz): 2.3496800 0.7098700 0.6522200 Vibrational harmonic frequencies (cm-1): 70.9475 83.1096 115.3456 156.3744 230.7062 259.2372 274.3766 328.2459 352.7704 403.2466 445.3268 501.8537 637.8672 691.4031 746.0039 787.5430 822.2069 838.9654 871.3415 875.8030 923.8319 950.1739 966.4210 985.9115 1031.7887 1045.5434 1083.4843 1093.7191 1099.4818 1134.8540 1196.5469 1229.7599 1266.2742 1293.2260 1326.2731 1340.8370 1352.7136 1372.5303 1379.7549 1384.0227 1389.5389 1423.0228 1479.4450 1492.0844 1495.6283 1507.1133 1753.0225 2969.3490 3046.2174 3057.8553 3067.7755 3070.3166 3104.1358 3112.8493 3114.6637 3128.2228 3132.1924 Zero-point correction (Hartree): 0.169252 2-ONO2-cychexoxy.spp ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08590356 Electronic state : 2-A Cartesian coordinates (Angs): C -0.569384 1.124320 -0.283775 C -0.079752 -0.235614 -0.797720 C -0.648047 -1.383405 0.026138 C -2.175110 -1.320075 -0.049968 C -2.684523 0.011779 0.497810 C -2.097822 1.186218 -0.283008 O -0.000149 1.442546 0.921790 H -0.158502 1.901230 -0.954528 H -0.263780 -2.330302 -0.352355 H -0.341775 -1.290846 1.065095 H -2.504844 -1.440098 -1.086798 H -2.599089 -2.149534 0.514981 H -3.773029 0.049689 0.463614 H -2.392565 0.103291 1.547714 H -2.451291 1.155843 -1.317055 H -2.402675 2.140490 0.144596 O 1.344120 -0.197102 -1.022022 H -0.429158 -0.347785 -1.826334 N 2.199546 -0.172779 0.082059 O 1.902660 -0.818952 1.040492 O 3.184334 0.463277 -0.119036 Rotational constants (GHz): 2.2911100 0.7929700 0.7075700 Vibrational harmonic frequencies (cm-1): 25.3185 88.5946 110.1819 171.3779 227.6096 247.7987 313.3668 328.5173 370.7181 393.7682 484.5831 535.6404 640.9724 671.0618 736.2618 786.3233 823.2134 850.1653 867.3152 895.9107 917.3846 928.5805 965.4166 1024.4519 1034.9368 1053.1135 1074.3413 1092.4096 1109.0561 1125.8348 1209.0395 1226.4085 1247.7190 1291.6280 1302.1437 1341.3512 1364.5555 1368.0012 1377.9859 1382.5226 1391.2342 1422.0265 1478.7099 1491.7399 1496.6320 1508.4123 1767.0565 2934.8287 3042.2554 3054.9537 3062.4807 3085.3730 3092.9497 3112.7643 3113.6024 3124.1998 3153.4142 Zero-point correction (Hartree): 0.169355 2-ONO2-cychexoxy.stt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.09508920 Electronic state : 2-A Cartesian coordinates (Angs): C -0.938151 -1.151702 0.399227 C 0.069705 -0.007696 0.283689 C -0.383675 1.042819 -0.711193 C -1.725459 1.623167 -0.263539 C -2.779509 0.528477 -0.117442 C -2.309647 -0.567247 0.834697 O -1.156286 -1.790752 -0.788920 H -0.614601 -1.872848 1.159936 H 0.369367 1.825016 -0.790011 H -0.486485 0.564358 -1.686787 H -1.596236 2.133556 0.695825 H -2.057016 2.375654 -0.977939 H -3.713445 0.949695 0.255212 H -2.989820 0.091314 -1.095305 H -2.173077 -0.166511 1.841711 H -3.024465 -1.385683 0.892125 O 1.293552 -0.651227 -0.131630 H 0.226301 0.426818 1.271704 N 2.448420 0.073530 0.086838 O 3.423036 -0.460187 -0.338679 O 2.354815 1.119292 0.668358 Rotational constants (GHz): 2.2897600 0.7150300 0.6117700 Vibrational harmonic frequencies (cm-1): 70.5691 88.2969 106.8458 164.7619 218.7582 269.4407 318.1430 330.4393 377.9627 386.7019 478.6235 526.2286 624.2997 677.9461 743.8849 809.0982 821.5455 840.1432 864.0803 901.3568 927.3660 956.5442 974.8998 989.7728 1037.0338 1069.9284 1081.4070 1098.2273 1128.4119 1154.2411 1213.3936 1222.6917 1268.3131 1300.8963 1339.3585 1347.1288 1358.4092 1371.3807 1382.7006 1388.6355 1408.0113 1432.1866 1479.1014 1491.0256 1494.0287 1505.8983 1756.0040 3018.3113 3046.3759 3067.8597 3071.7377 3080.8437 3102.0182 3113.0873 3117.1070 3136.2672 3137.6354 Zero-point correction (Hartree): 0.170150 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------ 2-ONO2-cychexoxy_ts1.smt 1.150e+42 0.00 0.00 1.150e+42 99.9 2-ONO2-cychexoxy_ts1.spp 1.238e+42 4.51 4.51 6.049e+38 0.0526 Total 1.151e+42 100 2-ONO2-cychexoxy_ts1.smt ~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.23358200 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.12528884 T1 diagnostic: 0.027019 E(MP2/Aug-CC-pVTZ) (Hartree): -589.07550391 E(MP3/Aug-CC-pVTZ) (Hartree): -589.09852933 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.09605049 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.11376873 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.92959558 E(UHF/Aug-CC-pVTZ) (Hartree): -586.90597244 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.07620136 Electronic state : 2-A Cartesian coordinates (Angs): C 0.630164 -1.296869 0.156288 C -0.121612 0.571030 -0.236039 C 0.891563 1.491900 0.356172 C 2.264354 1.311027 -0.289621 C 2.839294 -0.086738 -0.079222 C 1.922714 -1.167544 -0.637829 O 0.637460 -1.298158 1.395407 H -0.203338 -1.784078 -0.378122 H 0.539105 2.519211 0.218379 H 0.940931 1.302465 1.429507 H 2.186626 1.516454 -1.361660 H 2.942157 2.057580 0.123369 H 3.818288 -0.151894 -0.553563 H 2.980089 -0.268992 0.987366 H 1.692620 -0.984613 -1.690633 H 2.407333 -2.146020 -0.585318 O -1.321629 0.681241 0.428594 H -0.214372 0.484980 -1.313592 N -2.422999 0.040713 -0.167898 O -3.409158 0.145720 0.479920 O -2.242586 -0.499668 -1.218789 Rotational constants (GHz): 2.1873100 0.6960400 0.6348100 Vibrational harmonic frequencies (cm-1): i414.7127 65.6338 74.8865 105.1922 167.6362 221.6259 229.3751 277.5901 330.8350 353.8485 369.9741 445.5131 477.8815 632.0479 649.9689 733.6680 799.3778 804.2885 831.0193 858.4624 895.8823 903.9775 913.9558 925.6175 1000.3459 1018.5791 1068.4541 1112.5693 1135.5020 1154.1455 1192.3610 1208.2573 1275.3183 1285.3454 1326.3984 1359.4310 1374.3626 1378.9753 1387.1365 1394.5632 1430.1016 1469.1387 1473.8467 1487.4124 1498.1996 1586.7033 1788.4535 2963.3839 3041.3337 3047.1928 3053.3553 3075.5713 3093.8299 3106.4725 3113.8258 3121.8974 3168.3886 Zero-point correction (Hartree): 0.166897 2-ONO2-cychexoxy_ts1.spp ~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06879530 Electronic state : 2-A Cartesian coordinates (Angs): C -0.628190 -1.389206 0.190280 C 0.011778 0.461935 0.891691 C -0.596791 1.425248 -0.075652 C -2.121277 1.336989 0.001954 C -2.646508 -0.007518 -0.497401 C -2.127624 -1.176984 0.331349 O -0.070038 -1.394953 -0.912994 H -0.138872 -1.892647 1.042870 H -0.247119 2.433542 0.171288 H -0.272449 1.206891 -1.088900 H -2.453217 1.504731 1.031531 H -2.545273 2.141471 -0.598338 H -3.736230 -0.004497 -0.476759 H -2.341653 -0.153074 -1.535271 H -2.376697 -1.047879 1.387508 H -2.595729 -2.110420 0.006378 O 1.363543 0.272534 1.067595 H -0.414275 0.432186 1.890549 N 2.188443 0.135294 -0.093830 O 1.987686 0.888157 -0.990303 O 3.025570 -0.685757 0.057281 Rotational constants (GHz): 2.1214500 0.8090900 0.7060600 Vibrational harmonic frequencies (cm-1): i383.7173 53.5452 72.8795 106.3422 197.4183 214.1683 217.0268 263.7663 319.3412 363.9510 366.2015 447.1758 486.5071 613.4445 632.6043 708.2260 783.4620 812.6411 823.0103 847.5653 869.8186 884.2701 903.1972 925.6311 990.0481 1019.0592 1060.7752 1100.1236 1117.7553 1175.4288 1195.3262 1200.5423 1271.7504 1286.1793 1341.6303 1363.8905 1376.0917 1386.9323 1389.0451 1399.3265 1437.2650 1469.0903 1472.7715 1489.7506 1499.4053 1608.1421 1808.0877 2951.4936 3036.5341 3044.2346 3051.1369 3073.6173 3092.9208 3110.4580 3119.9026 3151.6900 3164.2646 Zero-point correction (Hartree): 0.166686 ################################################################################# anti-2-ONO2-cyclohexoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- 2-ONO2-cychexoxy.apt 7.561e+41 0.00 0.00 7.561e+41 58.1 2-ONO2-cychexoxy.atp 7.885e+41 0.22 0.22 5.447e+41 41.9 2-ONO2-cychexoxy.amt 9.102e+41 7.72 7.72 1.971e+36 0.000152 Total 1.301e+42 100 2-ONO2-cychexoxy.amt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.08414390 Electronic state : 2-A Cartesian coordinates (Angs): C -0.773298 1.172843 -0.312487 C 0.012321 0.566640 0.873801 C -0.475391 -0.785908 1.401786 C -1.143714 -1.717969 0.393017 C -2.177422 -0.961347 -0.433283 C -1.519849 0.158042 -1.228125 O -1.779079 1.961478 0.182697 H -0.093143 1.760427 -0.942478 H 0.357665 -1.273417 1.909955 H -1.210588 -0.553745 2.175486 H -0.406651 -2.168199 -0.269429 H -1.623671 -2.528781 0.941462 H -2.676551 -1.639602 -1.125549 H -2.947370 -0.548071 0.222743 H -0.787354 -0.248220 -1.921426 H -2.253277 0.721784 -1.802721 O 1.454117 0.663686 0.710311 H -0.086782 1.295074 1.676652 N 2.044538 -0.086936 -0.272080 O 3.231833 -0.006536 -0.282895 O 1.328139 -0.718941 -1.001161 Rotational constants (GHz): 1.8240100 0.8737400 0.7811600 Vibrational harmonic frequencies (cm-1): 59.3549 80.3454 95.4928 158.8861 201.8726 284.4377 300.1696 368.8184 386.0120 426.3645 459.2881 507.4052 639.5497 662.9431 757.7574 763.0338 822.3754 829.5378 862.3433 877.1188 917.6017 947.8412 972.9549 991.6645 1050.5846 1068.4711 1077.8033 1107.4997 1151.5341 1169.3451 1182.2214 1260.4380 1279.9095 1308.3626 1345.6642 1360.1749 1366.4266 1377.8160 1391.9354 1399.0600 1406.3157 1436.4412 1473.9420 1485.2960 1493.9450 1506.7992 1752.3048 3009.5232 3060.5490 3063.1560 3082.8002 3097.5484 3107.4633 3108.8463 3117.7201 3133.7010 3154.1159 Zero-point correction (Hartree): 0.170318 2-ONO2-cychexoxy.apt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.25434575 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.15014270 T1 diagnostic: 0.020449 E(MP2/Aug-CC-pVTZ) (Hartree): -589.10599294 E(MP3/Aug-CC-pVTZ) (Hartree): -589.13309146 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.11218883 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.13754462 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.95426070 E(UHF/Aug-CC-pVTZ) (Hartree): -586.94700694 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.09566253 Electronic state : 2-A Cartesian coordinates (Angs): C 0.570585 1.134250 0.159754 C -0.036916 0.105988 -0.807272 C 1.032552 -0.857522 -1.296324 C 1.785002 -1.520425 -0.142880 C 2.382586 -0.475760 0.797591 C 1.301320 0.464335 1.328266 O 1.381552 1.996673 -0.528480 H -0.229668 1.786663 0.550200 H 0.577453 -1.598725 -1.952630 H 1.725650 -0.264119 -1.898261 H 1.100511 -2.163756 0.414441 H 2.569152 -2.161607 -0.544849 H 2.893391 -0.962282 1.628123 H 3.130820 0.114391 0.260508 H 0.576329 -0.096734 1.921701 H 1.725859 1.243318 1.959734 O -1.010321 -0.724691 -0.132095 H -0.521749 0.620997 -1.633267 N -2.232025 -0.134180 0.119711 O -2.988639 -0.850689 0.694963 O -2.399385 0.993197 -0.256699 Rotational constants (GHz): 1.8908100 0.8158500 0.7192400 Vibrational harmonic frequencies (cm-1): 68.3757 74.6338 119.9783 159.7066 226.6979 251.6895 293.5083 368.6863 373.8278 438.2717 471.4203 507.1306 649.2153 670.6314 756.2915 804.2630 818.6597 823.2848 867.9145 885.0169 909.6978 955.4434 987.3624 994.1407 1032.1653 1046.2269 1072.7696 1079.0700 1110.1689 1153.7004 1184.4094 1221.3251 1258.9819 1294.2148 1305.2044 1344.4101 1353.8346 1372.0815 1379.0484 1385.7847 1395.1628 1418.4246 1476.8788 1479.4922 1495.4480 1505.6058 1754.0363 2953.9887 3049.6978 3063.2729 3068.8901 3072.6463 3111.3676 3114.6826 3121.3297 3129.3744 3134.5908 Zero-point correction (Hartree): 0.169528 2-ONO2-cychexoxy.atp ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.09554143 Electronic state : 2-A Cartesian coordinates (Angs): C 1.134292 -1.183138 -0.253989 C -0.045369 -0.534535 0.485862 C 0.371155 0.725607 1.224342 C 1.062765 1.724489 0.298942 C 2.269013 1.090380 -0.389585 C 1.861096 -0.157078 -1.166142 O 2.059092 -1.655890 0.628871 H 0.780885 -1.998860 -0.898538 H -0.497758 1.166059 1.711510 H 1.059090 0.412286 2.012856 H 0.355395 2.071891 -0.458375 H 1.369497 2.599381 0.871248 H 2.731062 1.802045 -1.074119 H 3.020853 0.825611 0.357306 H 1.158186 0.101486 -1.959857 H 2.718508 -0.653932 -1.615906 O -0.990102 -0.245833 -0.571483 H -0.492181 -1.263123 1.158738 N -2.296542 -0.045217 -0.168063 O -3.019287 0.256726 -1.064935 O -2.555384 -0.197587 0.991921 Rotational constants (GHz): 2.0202000 0.7487200 0.7050700 Vibrational harmonic frequencies (cm-1): 65.3007 79.3640 122.1130 175.3783 204.8923 266.1826 279.8844 354.5503 377.6579 403.7878 477.9411 480.5989 623.3154 671.2621 748.4016 793.9306 806.6506 821.7514 856.9724 887.7151 902.9998 954.9839 983.2750 1001.6539 1025.7836 1042.9655 1072.1575 1112.9275 1136.7398 1149.1988 1173.9224 1222.7878 1277.5253 1300.8225 1334.9660 1354.4659 1356.1202 1376.2539 1387.8271 1392.9132 1407.3034 1428.9961 1478.2108 1485.7529 1493.0407 1503.7894 1757.2208 3002.5328 3057.3253 3064.3197 3076.1948 3080.3203 3109.6593 3116.0309 3127.7268 3129.6102 3138.1001 Zero-point correction (Hartree): 0.169756 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------ 2-ONO2-cychexoxy_ts1.app 1.230e+42 0.00 0.00 1.230e+42 100 2-ONO2-cychexoxy_ts1.amp 1.942e+42 8.62 8.62 9.282e+35 7.54e-05 Total 1.230e+42 100 2-ONO2-cychexoxy_ts1.amp ~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -590.06375414 Electronic state : 2-A Cartesian coordinates (Angs): C 1.106209 -1.289466 -0.475115 C -0.139345 -0.545806 0.964639 C 0.357074 0.812057 1.402827 C 1.084692 1.724025 0.406974 C 2.170042 1.003072 -0.381154 C 1.589478 -0.090143 -1.270248 O 1.895562 -1.888121 0.281141 H 0.256307 -1.848018 -0.907448 H -0.492794 1.343604 1.841776 H 1.050735 0.594204 2.216970 H 0.375876 2.179783 -0.280690 H 1.529419 2.532456 0.988375 H 2.705244 1.726391 -0.995936 H 2.898809 0.554130 0.297534 H 0.785764 0.299808 -1.892167 H 2.363913 -0.482871 -1.933777 O -1.486091 -0.752560 0.660424 H 0.070219 -1.355080 1.649798 N -2.091793 0.060980 -0.297710 O -1.384068 0.792777 -0.923985 O -3.264133 -0.108809 -0.366081 Rotational constants (GHz): 1.7745600 0.8351200 0.7478000 Vibrational harmonic frequencies (cm-1): i423.4624 48.4063 55.5541 93.9116 163.3253 198.4764 224.7429 314.2737 324.1268 368.5567 394.4582 447.0085 555.8426 615.4454 619.4031 744.4489 792.1206 808.0638 834.7835 859.0503 867.7956 905.5686 911.2077 931.1687 975.8614 1052.5457 1074.3772 1086.3856 1128.6624 1163.3903 1190.2387 1200.3327 1285.8917 1301.3578 1351.3786 1371.1543 1374.6765 1380.5973 1391.1568 1399.9345 1432.7164 1459.4835 1475.7105 1491.3141 1506.4661 1548.8910 1780.1746 2938.9124 3045.0914 3064.4173 3069.0914 3083.1687 3097.2823 3112.2998 3134.2175 3140.3491 3210.0079 Zero-point correction (Hartree): 0.167207 2-ONO2-cychexoxy_ts1.app ~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -589.23484010 E(CCSD/Aug-CC-pVTZ) (Hartree): -589.12628235 T1 diagnostic: 0.027276 E(MP2/Aug-CC-pVTZ) (Hartree): -589.07675268 E(MP3/Aug-CC-pVTZ) (Hartree): -589.09904933 E(PMP2/Aug-CC-pVTZ) (Hartree): -589.09766064 E(PMP3/Aug-CC-pVTZ) (Hartree): -589.11461777 E(PUHF/Aug-CC-pVTZ) (Hartree): -586.92995181 E(UHF/Aug-CC-pVTZ) (Hartree): -586.90596966 E(UM062X/Aug-CC-pVTZ) (Hartree): -590.07725374 Electronic state : 2-A Cartesian coordinates (Angs): C 0.781662 1.390013 0.253235 C -0.150397 -0.054914 -0.884805 C 0.975729 -0.945104 -1.293031 C 1.745914 -1.550406 -0.116884 C 2.399684 -0.488106 0.761731 C 1.378085 0.491775 1.325909 O 1.493992 1.923111 -0.608836 H -0.189732 1.851231 0.506751 H 0.568511 -1.741056 -1.925041 H 1.640329 -0.335930 -1.906224 H 1.067129 -2.159996 0.483883 H 2.506175 -2.222312 -0.514380 H 2.932709 -0.973120 1.579249 H 3.134127 0.071520 0.180034 H 0.577738 -0.033415 1.851838 H 1.849199 1.163612 2.048519 O -1.046452 -0.723234 -0.072502 H -0.608682 0.604830 -1.608161 N -2.291744 -0.094367 0.135698 O -2.498428 0.923965 -0.449377 O -2.976532 -0.701883 0.890305 Rotational constants (GHz): 1.8188300 0.7779500 0.6971000 Vibrational harmonic frequencies (cm-1): i377.8014 61.3233 70.3035 100.6901 169.9445 205.1591 246.6969 295.0044 343.0241 354.9716 373.6194 444.3771 539.4524 612.5029 630.7507 743.1154 795.6091 803.2303 825.5857 852.0170 884.5527 894.6117 919.1420 931.1166 976.4355 1037.7098 1056.8560 1071.5074 1121.5692 1157.3743 1195.1633 1197.7164 1280.7883 1289.5923 1342.2349 1361.8286 1375.4666 1384.4294 1386.8142 1395.8043 1419.6725 1460.9488 1471.1874 1487.5113 1501.0043 1586.6362 1788.4010 2947.8634 3039.4033 3055.3384 3065.4462 3074.3921 3098.2669 3110.8939 3118.6902 3123.7299 3214.6141 Zero-point correction (Hartree): 0.166972 ################################################################################# 1-ONO2-propyl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------- 1-ONO2-cycpropyl 4.396e+39 0.00 0.00 4.396e+39 100 Total 4.396e+39 100 1-ONO2-cycpropyl ~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -396.33736050 E(CCSD/Aug-CC-pVTZ) (Hartree): -396.26559405 T1 diagnostic: 0.029240 E(MP2/Aug-CC-pVTZ) (Hartree): -396.24912109 E(MP3/Aug-CC-pVTZ) (Hartree): -396.24756296 E(PMP2/Aug-CC-pVTZ) (Hartree): -396.25873802 E(PMP3/Aug-CC-pVTZ) (Hartree): -396.25471791 E(PUHF/Aug-CC-pVTZ) (Hartree): -394.86090692 E(UHF/Aug-CC-pVTZ) (Hartree): -394.85005590 E(UM062X/Aug-CC-pVTZ) (Hartree): -396.89864646 Electronic state : 2-A Cartesian coordinates (Angs): C -0.966799 -0.112027 -0.480770 C -1.709947 0.799912 0.387430 C -2.264534 -0.576185 0.001633 O 0.168941 -0.786457 -0.135892 H -1.350518 0.933053 1.399644 H -2.172288 1.668554 -0.058125 H -3.089089 -0.595368 -0.696736 H -2.276446 -1.348731 0.758624 N 1.328049 0.031028 -0.019588 O 2.286437 -0.599916 0.283791 O 1.199582 1.193259 -0.237405 Rotational constants (GHz): 7.6335300 1.8690800 1.5970800 Vibrational harmonic frequencies (cm-1): 79.2561 112.3843 200.4013 346.9367 419.7656 551.1642 721.0242 760.6716 796.0898 835.7306 877.4470 889.9003 993.8181 1027.8697 1062.5486 1101.8013 1163.7493 1176.6028 1343.3776 1418.5732 1449.8116 1508.4844 1795.4074 3153.9626 3155.7071 3236.6453 3247.1646 Zero-point correction (Hartree): 0.076151 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- 1-ONO2-cycpropyl_ts1 6.729e+39 0.00 0.00 6.729e+39 100 Total 6.729e+39 100 1-ONO2-cycpropyl_ts1 ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -396.32911457 E(CCSD/Aug-CC-pVTZ) (Hartree): -396.25268429 T1 diagnostic: 0.029882 E(MP2/Aug-CC-pVTZ) (Hartree): -396.23848499 E(MP3/Aug-CC-pVTZ) (Hartree): -396.22913632 E(PMP2/Aug-CC-pVTZ) (Hartree): -396.25394904 E(PMP3/Aug-CC-pVTZ) (Hartree): -396.24036311 E(PUHF/Aug-CC-pVTZ) (Hartree): -394.84335255 E(UHF/Aug-CC-pVTZ) (Hartree): -394.82545962 E(UM062X/Aug-CC-pVTZ) (Hartree): -396.88782070 Electronic state : 2-A Cartesian coordinates (Angs): C -0.939232 -0.124395 -0.121876 C -1.933720 0.599916 0.647311 C -2.309959 -0.398579 -0.488417 O 0.125519 -0.833341 0.091444 H -2.125501 0.289523 1.668306 H -2.106355 1.648861 0.445480 H -2.717574 0.036454 -1.393226 H -2.747398 -1.347126 -0.201525 N 1.466322 0.069201 -0.052945 O 2.423436 -0.552071 0.221307 O 1.267300 1.188691 -0.359066 Rotational constants (GHz): 7.6807500 1.6372600 1.4759100 Vibrational harmonic frequencies (cm-1): i600.5008 85.9516 95.5407 142.5805 346.4632 429.6225 486.3356 643.5696 740.1871 763.9700 788.8420 829.9302 1011.4866 1020.3516 1043.2042 1072.8602 1114.3385 1152.2549 1378.3382 1443.6595 1445.9808 1554.3183 1861.9490 3128.2063 3131.1986 3206.9451 3219.1012 Zero-point correction (Hartree): 0.073214 ################################################################################# 2,3-epoxy-1-propoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 23-epoxy-1-propoxyl.c 1.787e+38 0.00 0.00 1.787e+38 41 23-epoxy-1-propoxyl.t 2.476e+38 0.24 0.24 1.647e+38 37.8 23-epoxy-1-propoxyl.l 2.221e+38 0.52 0.52 9.251e+37 21.2 Total 4.358e+38 100 23-epoxy-1-propoxyl.c ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -267.25502730 E(CCSD/Aug-CC-pVTZ) (Hartree): -267.21436714 T1 diagnostic: 0.016544 E(MP2/Aug-CC-pVTZ) (Hartree): -267.17989666 E(MP3/Aug-CC-pVTZ) (Hartree): -267.20751095 E(PMP2/Aug-CC-pVTZ) (Hartree): -267.18233025 E(PMP3/Aug-CC-pVTZ) (Hartree): -267.20897720 E(PUHF/Aug-CC-pVTZ) (Hartree): -266.24615207 E(UHF/Aug-CC-pVTZ) (Hartree): -266.24215599 E(UM062X/Aug-CC-pVTZ) (Hartree): -267.64478294 Electronic state : 2-A Cartesian coordinates (Angs): C -1.216771 -0.552724 -0.466223 C -0.385067 0.633043 -0.260521 O -1.137200 0.084461 0.799559 H -2.169843 -0.454770 -0.970669 H -0.731153 -1.519099 -0.515283 C 1.113503 0.515011 -0.124761 H -0.741212 1.593534 -0.621373 O 1.572784 -0.741178 0.140574 H 1.624994 0.913569 -1.013446 H 1.462546 1.148524 0.708734 Rotational constants (GHz): 11.2970800 4.1170800 3.7948600 Vibrational harmonic frequencies (cm-1): 139.5874 251.7146 347.8795 617.8177 641.1843 808.0491 913.5943 988.4394 1008.2238 1089.1345 1107.3175 1159.9144 1180.1389 1217.3954 1299.4267 1363.8143 1393.7218 1447.4039 1539.0242 2958.9293 2998.2758 3135.6630 3144.3063 3232.9118 Zero-point correction (Hartree): 0.077421 23-epoxy-1-propoxyl.l ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -267.64405161 Electronic state : 2-A Cartesian coordinates (Angs): C -1.594564 0.460564 0.008545 C -0.288040 0.001754 0.482748 O -1.109190 -0.830068 -0.315105 H -2.432223 0.483577 0.694068 H -1.642222 1.154305 -0.823669 C 0.975192 0.490702 -0.171189 H -0.181651 -0.322011 1.512928 O 2.061714 -0.316503 0.024208 H 0.808650 0.676892 -1.241354 H 1.271728 1.461688 0.264574 Rotational constants (GHz): 15.7817500 3.3426600 3.0831400 Vibrational harmonic frequencies (cm-1): 106.5355 257.3694 385.2226 484.6857 745.0032 841.7734 919.7540 984.1561 1078.9572 1090.6391 1106.5582 1168.3902 1173.0482 1218.8173 1296.4105 1324.5890 1370.1432 1460.9821 1545.4698 2948.0703 3016.2545 3125.6495 3159.3848 3217.7642 Zero-point correction (Hartree): 0.077516 23-epoxy-1-propoxyl.t ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -267.64443897 Electronic state : 2-A Cartesian coordinates (Angs): C -1.321770 0.739368 -0.165941 C -0.281375 -0.065040 0.475007 O -1.443031 -0.670594 -0.055164 H -2.009717 1.308985 0.445759 H -1.156116 1.107855 -1.171845 C 0.993540 -0.391665 -0.261372 H -0.209932 -0.062722 1.557557 O 2.054910 0.391467 0.085923 H 1.309881 -1.422016 -0.015532 H 0.828479 -0.395060 -1.348175 Rotational constants (GHz): 15.3966800 3.3106000 3.0492900 Vibrational harmonic frequencies (cm-1): 95.5549 262.3397 376.1280 481.3640 732.0915 860.5385 939.3367 968.5324 1047.7263 1084.4201 1132.1226 1166.8474 1187.2293 1203.1811 1284.4257 1330.7874 1376.8440 1462.9319 1545.9143 2940.8201 3008.1508 3129.8293 3160.7324 3224.0001 Zero-point correction (Hartree): 0.077462 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 23-epoxy-1-propoxyl_ts1.p 6.160e+38 0.00 0.00 6.160e+38 86.8 23-epoxy-1-propoxyl_ts1.l 1.196e+39 1.51 1.51 9.359e+37 13.2 Total 7.096e+38 100 23-epoxy-1-propoxyl_ts1.l ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -267.60959518 Electronic state : 2-A Cartesian coordinates (Angs): C -1.655703 0.578471 0.126491 C -0.541459 -0.262677 0.501432 O -1.341607 -0.693479 -0.493688 H -2.574829 0.579354 0.697819 H -1.471009 1.440437 -0.503418 C 1.386134 0.519201 -0.200653 H -0.294742 -0.862317 1.367251 O 2.221788 -0.324790 0.072850 H 0.936812 0.580241 -1.206774 H 1.228489 1.398462 0.448210 Rotational constants (GHz): 14.5441800 2.6559900 2.5074100 Vibrational harmonic frequencies (cm-1): i292.8553 59.6180 134.5832 194.0112 299.0964 597.3475 822.0970 855.5184 989.4542 1044.1585 1092.6812 1128.5403 1144.2883 1213.0026 1255.4966 1386.3515 1500.5617 1536.0817 1682.5810 2928.7344 2994.3844 3133.8939 3200.0259 3230.6648 Zero-point correction (Hartree): 0.073865 23-epoxy-1-propoxyl_ts1.p ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -267.22377801 E(CCSD/Aug-CC-pVTZ) (Hartree): -267.17909868 T1 diagnostic: 0.027027 E(MP2/Aug-CC-pVTZ) (Hartree): -267.14534401 E(MP3/Aug-CC-pVTZ) (Hartree): -267.16409801 E(PMP2/Aug-CC-pVTZ) (Hartree): -267.15635477 E(PMP3/Aug-CC-pVTZ) (Hartree): -267.17171510 E(PUHF/Aug-CC-pVTZ) (Hartree): -266.20300938 E(UHF/Aug-CC-pVTZ) (Hartree): -266.18972748 E(UM062X/Aug-CC-pVTZ) (Hartree): -267.61237296 Electronic state : 2-A Cartesian coordinates (Angs): C 1.217350 0.720812 -0.354928 C 0.674579 -0.616200 -0.388995 O 1.326265 -0.246886 0.725805 H 2.162064 0.952562 -0.828243 H 0.530034 1.532427 -0.152479 C -1.494365 -0.495329 -0.065137 H 0.900211 -1.525637 -0.932458 O -1.692373 0.688262 0.158750 H -1.673456 -0.925391 -1.064667 H -1.375366 -1.220668 0.755764 Rotational constants (GHz): 11.1149600 3.3653400 3.0661000 Vibrational harmonic frequencies (cm-1): i328.7146 89.3210 168.5645 204.1893 341.6773 587.4671 826.5401 846.7194 998.2360 1052.4187 1096.3998 1125.2328 1151.0957 1217.8715 1254.1162 1395.3656 1498.9439 1529.1640 1681.1359 2944.6273 3009.7220 3141.4288 3179.0794 3247.4889 Zero-point correction (Hartree): 0.074238 ################################################################################# 2-Me-2,3-epoxy-1-propoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- 23-epoxy-2-Me-1-propoxyl.c 1.557e+39 0.00 0.00 1.557e+39 47.6 23-epoxy-2-Me-1-propoxyl.h 1.745e+39 0.22 0.22 1.200e+39 36.6 23-epoxy-2-Me-1-propoxyl.l 1.674e+39 0.70 0.70 5.171e+38 15.8 Total 3.274e+39 100 23-epoxy-2-Me-1-propoxyl.c ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50568272 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45679450 T1 diagnostic: 0.015754 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41346779 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44961109 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41590035 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.45107622 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.30045347 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29645709 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95981767 Electronic state : 2-A Cartesian coordinates (Angs): C 0.441559 1.245694 -0.563738 C 0.368342 -0.121671 -0.046181 O 0.481364 0.981883 0.832825 H 1.374269 1.596561 -0.990272 H -0.465313 1.729078 -0.904846 C -0.977177 -0.814039 0.016069 C 1.554170 -1.043861 -0.096301 O -2.065801 0.000940 -0.067367 H -1.054177 -1.600786 -0.750381 H -1.064216 -1.351959 0.976799 H 2.476326 -0.467213 -0.072531 H 1.539014 -1.647638 -1.004067 H 1.548233 -1.717351 0.762542 Rotational constants (GHz): 5.5551400 3.3363700 2.4925800 Vibrational harmonic frequencies (cm-1): 120.9633 192.1183 237.9466 331.2218 354.8371 372.3096 411.5168 560.3669 741.5958 879.1757 922.8242 952.5584 1040.8661 1064.6026 1098.3211 1143.8475 1178.2205 1213.8321 1255.4965 1365.4713 1400.5379 1408.7431 1441.4423 1488.5342 1498.0043 1546.3859 2951.6039 2991.6016 3061.6573 3126.9082 3127.9186 3155.9909 3223.7576 Zero-point correction (Hartree): 0.104479 23-epoxy-2-Me-1-propoxyl.h ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50639182 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45749980 T1 diagnostic: 0.015606 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41413756 E(MP3/Aug-CC-pVTZ) (Hartree): -306.45020149 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41661466 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.45169927 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.30119389 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29714304 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.96019139 Electronic state : 2-A Cartesian coordinates (Angs): C -1.224193 -0.695987 -0.720883 C -0.267627 0.115864 0.035954 O -1.368906 -0.504740 0.680229 H -1.969955 -0.199523 -1.330206 H -0.956406 -1.702494 -1.021751 C 1.055406 -0.512997 0.418795 C -0.290016 1.614519 -0.031646 O 2.100644 -0.175618 -0.389614 H 1.348727 -0.151119 1.422923 H 0.958666 -1.602556 0.522477 H -1.277337 1.966044 -0.323640 H 0.446288 1.967297 -0.752280 H -0.045302 2.036816 0.944234 Rotational constants (GHz): 5.8051500 3.0060000 2.4536200 Vibrational harmonic frequencies (cm-1): 86.6037 192.0646 240.3311 360.7216 375.5373 387.0351 515.6234 739.1666 749.3000 884.0445 944.1528 964.8180 1032.0812 1081.0470 1089.5348 1141.8970 1171.9568 1177.6387 1308.7990 1327.2246 1370.4328 1407.8219 1450.4054 1487.0229 1501.4032 1550.1669 2926.3429 3013.1683 3066.9315 3124.0262 3137.1810 3160.5341 3215.1825 Zero-point correction (Hartree): 0.105206 23-epoxy-2-Me-1-propoxyl.l ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95945312 Electronic state : 2-A Cartesian coordinates (Angs): C -1.526051 -0.599109 -0.423779 C -0.279681 0.109081 -0.120427 O -1.048288 -0.500214 0.908072 H -2.417339 -0.021552 -0.639621 H -1.493857 -1.596063 -0.850316 C 1.021924 -0.604573 -0.410980 C -0.222490 1.609164 -0.090885 O 2.091929 -0.161928 0.314581 H 0.901223 -1.691057 -0.302677 H 1.312486 -0.433551 -1.463781 H -1.203584 2.014786 0.146646 H 0.098658 1.998624 -1.057649 H 0.491066 1.938573 0.662596 Rotational constants (GHz): 5.8850400 3.0458700 2.4792200 Vibrational harmonic frequencies (cm-1): 87.0769 195.7535 248.1375 351.2688 361.0627 401.5525 527.7793 714.4087 759.0816 890.8067 914.7969 963.9947 1026.7986 1083.8591 1109.4900 1142.4770 1158.3615 1193.5125 1311.9545 1325.4654 1366.9820 1408.7894 1449.8182 1483.3347 1502.9194 1549.4789 2941.0117 3018.5166 3070.3692 3118.9262 3141.1757 3160.2126 3208.1757 Zero-point correction (Hartree): 0.105223 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 23-epoxy-2-Me-1-propoxyl_ts1.h 1.126e+40 0.16 0.16 8.560e+39 47 23-epoxy-2-Me-1-propoxyl_ts1.c 6.099e+39 0.00 0.00 6.099e+39 33.5 23-epoxy-2-Me-1-propoxyl_ts1.l 7.125e+39 0.41 0.41 3.569e+39 19.6 Total 1.823e+40 100 23-epoxy-2-Me-1-propoxyl_ts1.c ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47831514 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42553871 T1 diagnostic: 0.024284 E(MP2/Aug-CC-pVTZ) (Hartree): -306.38343388 E(MP3/Aug-CC-pVTZ) (Hartree): -306.41073280 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39371375 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41779842 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.26097704 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24855154 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93197770 Electronic state : 2-A Cartesian coordinates (Angs): C -0.559795 -1.275466 -0.550624 C -0.613358 0.077278 -0.048583 O -0.789316 -0.918954 0.842348 H -1.422358 -1.721885 -1.030439 H 0.413648 -1.709001 -0.742721 C 1.473558 0.784585 0.138818 C -1.511823 1.246996 -0.177168 O 2.165059 -0.181565 -0.137962 H 1.270503 1.574774 -0.604033 H 1.235020 1.038364 1.185045 H -2.550123 0.910902 -0.246410 H -1.265514 1.819473 -1.068358 H -1.418609 1.891167 0.697155 Rotational constants (GHz): 5.1739700 2.7602600 2.1138800 Vibrational harmonic frequencies (cm-1): i227.7145 77.6215 146.0310 157.7984 214.6567 290.8420 314.7832 377.9814 595.8201 742.9068 924.9791 951.8663 1000.2884 1073.7084 1112.8063 1138.2178 1156.4305 1215.0734 1253.2600 1391.2981 1464.3337 1476.9403 1480.6038 1500.4776 1578.0144 1687.0932 2936.1692 3001.2796 3045.5668 3118.7302 3131.4176 3159.6293 3235.0930 Zero-point correction (Hartree): 0.102408 23-epoxy-2-Me-1-propoxyl_ts1.h ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47810388 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42561393 T1 diagnostic: 0.023893 E(MP2/Aug-CC-pVTZ) (Hartree): -306.38314727 E(MP3/Aug-CC-pVTZ) (Hartree): -306.41084764 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39357563 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41804313 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.26271782 E(UHF/Aug-CC-pVTZ) (Hartree): -305.25012241 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93162406 Electronic state : 2-A Cartesian coordinates (Angs): C -1.374067 -0.782613 -0.695297 C -0.534046 0.172103 -0.009813 O -1.452811 -0.493460 0.728448 H -2.238912 -0.447385 -1.255920 H -0.989127 -1.764923 -0.936933 C 1.501843 -0.617471 0.401914 C -0.360935 1.639517 -0.036207 O 2.237675 -0.055497 -0.390888 H 1.378090 -0.249478 1.434468 H 1.120830 -1.635728 0.216824 H -1.291051 2.123467 -0.345911 H 0.435154 1.895560 -0.731878 H -0.090672 2.000925 0.955287 Rotational constants (GHz): 5.5324900 2.4716500 2.0491600 Vibrational harmonic frequencies (cm-1): i204.3972 41.4321 135.5442 172.6282 197.9226 296.6237 319.3768 374.3979 596.3947 750.4269 917.5853 944.2405 1003.7906 1084.2390 1108.8411 1132.2185 1156.3425 1206.8609 1245.7091 1391.7832 1469.4415 1470.1834 1482.8345 1498.5554 1577.3899 1694.2757 2940.4332 3003.7230 3047.7703 3126.7733 3132.1756 3163.0560 3227.0517 Zero-point correction (Hartree): 0.102313 23-epoxy-2-Me-1-propoxyl_ts1.l ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93116214 Electronic state : 2-A Cartesian coordinates (Angs): C -1.581195 -0.713141 -0.502013 C -0.530392 0.181261 -0.069035 O -1.299863 -0.389765 0.884949 H -2.527209 -0.325668 -0.861435 H -1.333854 -1.729515 -0.785430 C 1.432687 -0.804485 -0.217678 C -0.239891 1.627543 -0.158392 O 2.246202 -0.000966 0.208466 H 1.031283 -1.611676 0.417547 H 1.257895 -0.917103 -1.302292 H -1.171001 2.198343 -0.118791 H 0.283943 1.845513 -1.086198 H 0.400977 1.918891 0.671984 Rotational constants (GHz): 5.6784000 2.5160600 2.0542400 Vibrational harmonic frequencies (cm-1): i226.5784 70.2661 148.0491 162.5185 189.7960 281.8935 321.3962 369.1974 599.9527 748.5711 918.7001 939.4523 1008.2610 1074.1179 1108.0033 1128.8226 1155.4868 1207.0879 1255.9837 1391.6455 1463.4790 1471.4551 1480.0291 1500.7906 1576.8893 1683.0557 2929.7213 2999.8961 3052.2102 3124.3091 3136.5015 3165.3758 3217.2725 Zero-point correction (Hartree): 0.102245 ################################################################################# anti-2,3-epoxy-1-butoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 23-epoxy-1-butoxyl.Et 2.458e+39 0.15 0.15 1.924e+39 43.6 23-epoxy-1-butoxyl.Ep 1.706e+39 0.00 0.00 1.706e+39 38.7 23-epoxy-1-butoxyl.El 2.185e+39 0.61 0.61 7.828e+38 17.7 Total 4.412e+39 100 23-epoxy-1-butoxyl.El ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95853183 Electronic state : 2-A Cartesian coordinates (Angs): C -1.087942 -0.112697 0.420600 C 0.169401 -0.080143 -0.329740 O -0.440374 1.116410 0.126854 C -2.408732 -0.352156 -0.247005 H -1.028316 -0.387486 1.470866 C 1.477110 -0.435085 0.323068 H 0.138415 -0.219424 -1.406548 O 2.581653 0.058065 -0.316045 H 1.472548 -0.144768 1.382678 H 1.619024 -1.530839 0.308109 H -2.676902 -1.407341 -0.196728 H -2.361611 -0.048593 -1.291452 H -3.192407 0.223131 0.245062 Rotational constants (GHz): 11.5772300 1.9150200 1.8230000 Vibrational harmonic frequencies (cm-1): 88.5996 175.7001 208.4138 254.5785 401.3968 443.6476 503.2314 732.1399 832.9180 906.0161 971.8225 1037.6004 1073.8713 1088.5304 1106.7209 1165.9797 1176.5326 1217.4487 1288.2554 1308.8375 1368.4815 1389.8810 1418.0959 1482.4365 1496.7610 1541.1068 2948.1043 3017.7372 3068.5605 3124.3035 3138.5133 3147.7652 3154.4546 Zero-point correction (Hartree): 0.105430 23-epoxy-1-butoxyl.Ep ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50503997 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45637109 T1 diagnostic: 0.015871 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41241266 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44915705 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41485108 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.45062772 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.30133183 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29732927 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95928654 Electronic state : 2-A Cartesian coordinates (Angs): C 0.844730 0.383729 0.103243 C -0.134914 -0.602189 -0.357366 O 0.397942 -0.669024 0.950058 C 2.282942 0.335500 -0.315902 H 0.449209 1.352062 0.392156 C -1.605916 -0.276945 -0.446325 H 0.201528 -1.391387 -1.025403 O -1.996201 0.836615 0.237368 H -1.936463 -0.209733 -1.493173 H -2.193119 -1.107556 -0.016357 H 2.453318 0.990565 -1.170165 H 2.564416 -0.680688 -0.587798 H 2.926129 0.665441 0.499430 Rotational constants (GHz): 8.5054800 2.2543500 2.1722300 Vibrational harmonic frequencies (cm-1): 119.9447 191.2574 210.6499 238.2001 344.6933 463.2570 607.1451 654.4102 816.3448 856.3232 939.2425 1015.4333 1059.3462 1075.1204 1111.8106 1164.0077 1185.9552 1219.0346 1287.6023 1353.5373 1366.8116 1384.0249 1415.0440 1481.6125 1496.4408 1537.2861 2950.9114 3001.1036 3066.8605 3130.1532 3137.1772 3141.9915 3161.9510 Zero-point correction (Hartree): 0.105216 23-epoxy-1-butoxyl.Et ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50535655 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45678534 T1 diagnostic: 0.015548 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41273859 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44955736 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41521878 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.45105822 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.30231146 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29826177 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95921499 Electronic state : 2-A Cartesian coordinates (Angs): C -0.970956 -0.069980 0.435240 C 0.184448 0.180748 -0.428464 O -0.687350 1.234195 -0.060206 C -2.221906 -0.718008 -0.074785 H -0.772611 -0.176077 1.498368 C 1.576467 0.286304 0.140963 H 0.127967 -0.127168 -1.468515 O 2.333672 -0.836608 -0.022517 H 2.132907 1.081647 -0.388655 H 1.548867 0.609283 1.191242 H -2.202157 -1.789350 0.123395 H -2.316274 -0.559101 -1.147773 H -3.097597 -0.294316 0.415998 Rotational constants (GHz): 8.3869700 2.1442400 1.8634600 Vibrational harmonic frequencies (cm-1): 84.2892 180.2438 201.1001 269.0900 397.6017 432.2263 516.5506 720.0302 845.4811 875.5092 1008.2556 1023.6944 1052.7879 1076.9690 1131.4564 1168.9258 1188.7986 1201.6702 1279.5648 1320.4136 1369.1043 1385.8255 1417.8352 1482.0066 1496.3753 1540.4513 2938.8883 3007.6728 3069.0537 3131.5382 3139.4682 3146.4011 3155.6308 Zero-point correction (Hartree): 0.105376 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 23-epoxy-1-butoxyl_ts1.Ep 6.849e+39 0.00 0.00 6.849e+39 100 Total 6.849e+39 100 23-epoxy-1-butoxyl_ts1.Ep ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47448409 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42177730 T1 diagnostic: 0.024918 E(MP2/Aug-CC-pVTZ) (Hartree): -306.37882594 E(MP3/Aug-CC-pVTZ) (Hartree): -306.40652382 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.38960890 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41397202 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.25874214 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24572603 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92767502 Electronic state : 2-A Cartesian coordinates (Angs): C 0.882205 -0.332813 -0.109989 C 0.079651 0.723477 0.462130 O 0.586846 0.940545 -0.764482 C 2.317653 -0.562820 0.241375 H 0.324739 -1.154080 -0.547430 C -2.046001 0.161458 0.322105 H 0.205590 1.422643 1.281302 O -2.039350 -0.893346 -0.291876 H -2.125583 0.182045 1.421822 H -2.223058 1.120837 -0.190082 H 2.391987 -1.364353 0.975970 H 2.762388 0.339400 0.657219 H 2.882925 -0.859900 -0.641666 Rotational constants (GHz): 7.5616600 2.0317800 1.8467500 Vibrational harmonic frequencies (cm-1): i300.7812 78.5229 125.8747 141.6164 193.0132 310.7576 389.4182 425.8509 585.8222 784.2436 873.6510 901.1538 1036.0227 1066.9303 1099.6036 1122.4074 1152.6315 1235.1148 1254.3353 1335.9304 1410.3951 1472.4970 1489.9842 1499.3589 1521.0797 1683.1840 2942.3988 3007.2713 3069.7733 3139.4758 3150.0943 3166.4485 3171.3814 Zero-point correction (Hartree): 0.102144 ################################################################################# syn-2,3-epoxy-1-butoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 23-epoxy-1-butoxyl.Zt 3.536e+39 0.00 0.00 3.536e+39 52.3 23-epoxy-1-butoxyl.Zl 4.026e+39 0.19 0.19 2.903e+39 43 23-epoxy-1-butoxyl.Zp 1.928e+39 1.07 1.07 3.180e+38 4.71 Total 6.757e+39 100 23-epoxy-1-butoxyl.Zl ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95662110 Electronic state : 2-A Cartesian coordinates (Angs): C -1.226808 -0.345083 0.370380 C 0.229827 -0.513719 0.414552 O -0.546657 -1.118834 -0.606723 C -1.907324 0.911075 -0.092259 H -1.802471 -0.948051 1.066314 C 1.192214 0.565198 -0.015086 H 0.652714 -1.210520 1.132150 O 2.498428 0.164272 -0.065621 H 0.894304 1.007732 -0.974061 H 1.182641 1.398085 0.711675 H -1.297186 1.455917 -0.808792 H -2.116649 1.561386 0.757397 H -2.854974 0.667123 -0.571455 Rotational constants (GHz): 7.8702300 2.3059800 1.9948100 Vibrational harmonic frequencies (cm-1): 49.8077 153.7156 198.8774 302.7589 398.8263 430.3424 518.1194 619.7290 811.9355 876.1228 954.9151 1012.6455 1073.5667 1088.1110 1104.2658 1167.5221 1179.4810 1205.5707 1303.1658 1319.3130 1368.7330 1402.4717 1423.6555 1479.4396 1497.1859 1535.1586 2941.4802 3025.2199 3072.2205 3134.4955 3136.1713 3148.4103 3164.4451 Zero-point correction (Hartree): 0.105019 23-epoxy-1-butoxyl.Zp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95581713 Electronic state : 2-A Cartesian coordinates (Angs): C -1.151684 -0.326272 0.270207 C 0.192795 -0.909040 0.361114 O -0.547975 -0.992958 -0.834194 C -1.442785 1.137982 0.131998 H -1.946924 -0.909553 0.726661 C 1.483552 -0.119380 0.344882 H 0.295293 -1.851263 0.895688 O 1.503834 1.024031 -0.391147 H 1.841435 0.045316 1.371067 H 2.257687 -0.747543 -0.136695 H -0.629205 1.657772 -0.366182 H -1.604417 1.579514 1.115740 H -2.352014 1.277434 -0.452753 Rotational constants (GHz): 5.4457900 3.3061900 2.5146000 Vibrational harmonic frequencies (cm-1): 99.0189 154.7736 211.7612 272.9177 356.7979 453.5367 690.4679 773.2254 821.1825 830.1838 943.6360 1033.9066 1037.9487 1080.6553 1116.0363 1167.3978 1184.7768 1217.4860 1298.4281 1351.2318 1385.8032 1390.0998 1423.8453 1476.3994 1501.1068 1535.4708 2922.0196 3007.2173 3070.0843 3115.9566 3129.2688 3132.4486 3171.0338 Zero-point correction (Hartree): 0.105607 23-epoxy-1-butoxyl.Zt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50357384 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45488288 T1 diagnostic: 0.015541 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41091935 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44768274 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41340048 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.44918500 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.29963681 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29558740 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95738873 Electronic state : 2-A Cartesian coordinates (Angs): C -1.136435 -0.110830 0.472681 C 0.202775 -0.698374 0.348208 O -0.886852 -1.208009 -0.399014 C -1.559247 1.186286 -0.149247 H -1.694506 -0.396076 1.359492 C 1.311227 -0.060057 -0.450916 H 0.550894 -1.343066 1.149808 O 2.187276 0.659891 0.309709 H 1.927099 -0.853652 -0.912927 H 0.932654 0.525701 -1.296960 H -0.996977 1.401336 -1.054229 H -1.416533 2.004562 0.556505 H -2.615953 1.143990 -0.411613 Rotational constants (GHz): 6.2371900 2.6421100 2.1392300 Vibrational harmonic frequencies (cm-1): 53.3495 143.6934 244.0596 282.5243 404.8658 457.9667 510.7925 740.1669 808.5048 859.7958 984.7255 1021.9386 1055.1838 1071.3400 1127.6698 1156.6525 1187.4231 1208.9822 1295.7902 1321.8153 1373.9853 1403.1995 1428.1315 1477.9580 1499.8107 1538.9828 2937.8896 3036.3443 3075.3316 3135.3646 3138.8147 3146.9832 3169.2572 Zero-point correction (Hartree): 0.105478 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 23-epoxy-1-butoxyl_ts1.Zh 5.961e+39 0.00 0.00 5.961e+39 79.7 23-epoxy-1-butoxyl_ts1.Zl 5.792e+39 0.79 0.79 1.521e+39 20.3 Total 7.482e+39 100 23-epoxy-1-butoxyl_ts1.Zh ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47292152 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42020396 T1 diagnostic: 0.024946 E(MP2/Aug-CC-pVTZ) (Hartree): -306.37638812 E(MP3/Aug-CC-pVTZ) (Hartree): -306.40467945 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.38806248 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41278763 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.25836812 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24429521 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92619497 Electronic state : 2-A Cartesian coordinates (Angs): C 1.235577 0.111586 -0.418575 C 0.264560 -0.958522 -0.419319 O 1.255059 -1.033867 0.493995 C 0.977129 1.456490 0.183448 H 2.041288 0.056497 -1.143446 C -1.710809 -0.384678 0.349546 H 0.041652 -1.764875 -1.107317 O -2.010051 0.616230 -0.284476 H -2.111987 -1.373958 0.076027 H -1.260208 -0.320207 1.353676 H 0.210179 1.400194 0.950690 H 0.626249 2.137773 -0.590761 H 1.894018 1.856418 0.614381 Rotational constants (GHz): 5.4209200 2.6897400 2.0478500 Vibrational harmonic frequencies (cm-1): i291.2267 86.6483 102.1404 178.3494 196.2568 308.4064 394.6780 452.9122 612.8331 780.3910 833.5082 932.1583 1029.4258 1059.8772 1110.3548 1122.6151 1151.1672 1227.4790 1250.1293 1331.6105 1414.3162 1466.7522 1478.1184 1500.5685 1519.0984 1675.0302 2943.7440 3007.8042 3079.9543 3147.3139 3149.4398 3176.9379 3181.4477 Zero-point correction (Hartree): 0.102293 23-epoxy-1-butoxyl_ts1.Zl ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92488782 Electronic state : 2-A Cartesian coordinates (Angs): C 1.372380 -0.239460 -0.405239 C 0.023742 -0.767164 -0.360843 O 0.868996 -1.140368 0.622887 C 1.708424 1.152302 0.033253 H 2.090073 -0.725778 -1.057961 C -1.567570 0.603987 0.207392 H -0.535251 -1.477287 -0.956243 O -2.600504 0.046463 -0.132323 H -1.205704 0.560247 1.248268 H -1.108024 1.383172 -0.425709 H 0.980244 1.513623 0.756530 H 1.712397 1.821366 -0.827285 H 2.696467 1.177904 0.490513 Rotational constants (GHz): 6.6152400 2.0913700 1.7631300 Vibrational harmonic frequencies (cm-1): i292.0772 81.2213 120.9065 188.8705 213.8729 278.6013 404.1933 474.1084 587.8617 792.4028 833.6782 921.9500 1032.4220 1050.7441 1109.4818 1118.8020 1152.8652 1226.9825 1260.4275 1326.0448 1411.5554 1471.3524 1489.7329 1498.8140 1520.2213 1665.6080 2928.6315 2999.2644 3073.2446 3142.3725 3146.3000 3164.8795 3194.0531 Zero-point correction (Hartree): 0.102248 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- TS.23-epoxy-1-butoxyl.15Hshift.Z 4.245e+38 0.00 0.00 4.245e+38 100 Total 4.245e+38 100 TS.23-epoxy-1-butoxyl.15Hshift.Z ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.48316859 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42973581 T1 diagnostic: 0.018885 E(MP2/Aug-CC-pVTZ) (Hartree): -306.39091709 E(MP3/Aug-CC-pVTZ) (Hartree): -306.42007740 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39732549 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.42367855 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.25247423 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24298527 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93724534 Electronic state : 2-A Cartesian coordinates (Angs): C -1.160339 -0.141645 0.318723 C 0.034230 -0.999852 0.343527 O -0.787580 -0.933773 -0.799815 C -0.974669 1.321124 0.146781 H -2.046738 -0.487833 0.843517 C 1.395225 -0.340891 0.271455 H 0.008933 -1.948277 0.870867 O 1.385072 0.888941 -0.370675 H 1.789231 -0.276278 1.293414 H 2.060057 -0.993033 -0.310477 H -1.128042 1.904345 1.050378 H -1.471958 1.740995 -0.724023 H 0.241904 1.386322 -0.142679 Rotational constants (GHz): 5.3248900 3.9227200 2.7805700 Vibrational harmonic frequencies (cm-1): i1602.6224 159.3519 323.5073 351.3864 409.3300 525.3949 600.4009 740.5104 827.0488 852.4463 926.4233 969.2774 1033.2815 1038.5267 1102.0645 1135.5133 1154.0273 1178.9761 1225.9826 1246.4539 1284.4334 1349.5914 1369.7657 1448.5106 1475.4110 1482.6709 1536.4803 2999.0093 3035.8575 3110.3545 3130.1165 3155.0417 3193.1731 Zero-point correction (Hartree): 0.101083 ################################################################################# 3,4-epoxy-2-butoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- 34-epoxy-2-butoxyl.c 3.221e+39 0.23 0.23 2.169e+39 49.1 34-epoxy-2-butoxyl.h 1.723e+39 0.00 0.00 1.723e+39 39 34-epoxy-2-butoxyl.l 3.433e+39 1.11 1.11 5.283e+38 12 Total 4.420e+39 100 34-epoxy-2-butoxyl.c ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50284775 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45401085 T1 diagnostic: 0.016080 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41011575 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44695183 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41249888 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.44839294 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.29810049 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29416945 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95685880 Electronic state : 2-A Cartesian coordinates (Angs): C -1.495902 -0.259968 0.759908 C -0.555237 -0.564090 -0.318689 O -1.698323 0.227086 -0.558223 H -2.200240 -1.016724 1.082269 H -1.222972 0.497959 1.483281 C 0.774878 0.150413 -0.413276 H -0.583663 -1.550048 -0.774905 O 0.786805 1.360049 0.230330 C 1.904631 -0.699866 0.188946 H 1.017061 0.335175 -1.470603 H 1.930639 -1.668324 -0.308131 H 1.720174 -0.853373 1.251033 H 2.860919 -0.200679 0.058868 Rotational constants (GHz): 6.9682700 2.7421700 2.4249800 Vibrational harmonic frequencies (cm-1): 52.3135 204.9636 210.6992 247.0223 287.3144 443.0641 602.5614 790.7095 850.2137 925.5671 940.5345 997.8315 1005.4824 1050.6684 1089.9935 1151.5020 1176.1271 1193.3130 1220.0713 1301.7024 1368.2319 1393.1356 1448.9125 1484.9004 1502.9158 1538.1283 2982.4150 3076.5320 3132.5023 3138.7293 3153.8723 3172.7347 3229.9156 Zero-point correction (Hartree): 0.105626 34-epoxy-2-butoxyl.h ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50444113 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45548430 T1 diagnostic: 0.016015 E(MP2/Aug-CC-pVTZ) (Hartree): -306.41162394 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44819231 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41407028 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.44968139 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.29941579 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29540417 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95795429 Electronic state : 2-A Cartesian coordinates (Angs): C 1.845343 -0.509542 -0.131795 C 0.583349 -0.068010 0.459903 O 1.495219 0.866617 -0.080426 H 2.667170 -0.798026 0.511107 H 1.835566 -0.947224 -1.123375 C -0.717384 -0.193234 -0.298768 H 0.482911 -0.051120 1.541476 O -1.434644 -1.291838 0.087640 C -1.623724 1.018212 0.000529 H -0.515858 -0.205952 -1.378856 H -1.073162 1.917335 -0.270578 H -1.865378 1.045008 1.061576 H -2.541352 0.957195 -0.578275 Rotational constants (GHz): 6.9647000 2.7169200 2.1438400 Vibrational harmonic frequencies (cm-1): 89.2070 211.1646 230.3215 303.0874 345.9522 468.7473 503.7433 816.5472 921.3284 937.6658 947.9134 977.7811 1027.3896 1108.5651 1115.5836 1165.7413 1176.9667 1189.4892 1268.9551 1282.6856 1311.2280 1384.7701 1455.3683 1483.7296 1502.3639 1544.6777 3001.5389 3076.9141 3128.9964 3146.6700 3160.4210 3173.1858 3222.8929 Zero-point correction (Hartree): 0.106348 34-epoxy-2-butoxyl.l ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95572415 Electronic state : 2-A Cartesian coordinates (Angs): C 1.767298 0.184707 -0.462504 C 0.582155 -0.631015 -0.192039 O 1.337626 -0.070744 0.863834 H 2.690117 -0.303379 -0.750678 H 1.652582 1.210001 -0.792760 C -0.835251 -0.120879 -0.375415 H 0.665289 -1.709424 -0.280819 O -1.751050 -0.988028 0.169667 C -1.060437 1.313002 0.093225 H -1.066538 -0.186312 -1.456200 H -0.398376 2.006274 -0.422197 H -0.867271 1.382463 1.161100 H -2.091005 1.595657 -0.106054 Rotational constants (GHz): 6.6096100 2.8021400 2.3754000 Vibrational harmonic frequencies (cm-1): 36.2080 201.9802 258.9096 281.1681 375.3890 459.4849 598.4650 767.8213 893.2390 920.7156 961.0015 986.3173 1014.6263 1092.2633 1126.7438 1161.8051 1173.9249 1179.9592 1201.2063 1257.5404 1307.7735 1395.1459 1442.0657 1489.3559 1496.3792 1547.0098 2920.1049 3085.9084 3132.3717 3156.3690 3162.2748 3173.3665 3220.9974 Zero-point correction (Hartree): 0.105884 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------ 34-epoxy-2-butoxyl_ts1.p 5.861e+39 0.00 0.00 5.861e+39 55.7 34-epoxy-2-butoxyl_ts1.t 1.007e+40 0.53 0.53 4.097e+39 39 34-epoxy-2-butoxyl_ts1.l 4.827e+39 1.28 1.28 5.583e+38 5.31 Total 1.052e+40 100 34-epoxy-2-butoxyl_ts1.l ~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92769435 Electronic state : 2-A Cartesian coordinates (Angs): C -1.856487 0.024257 0.606395 C -0.810600 -0.688044 -0.094443 O -1.511214 0.238291 -0.783683 H -2.831370 -0.420271 0.759163 H -1.582478 0.837905 1.267414 C 1.186757 -0.139442 0.413000 H -0.702496 -1.710321 -0.430702 O 1.821425 -1.021489 -0.164679 C 1.172420 1.288406 -0.076767 H 0.910746 -0.279699 1.475261 H 0.305048 1.839224 0.284262 H 1.195920 1.310181 -1.163497 H 2.070405 1.777507 0.305879 Rotational constants (GHz): 6.4697000 2.3696600 2.0574200 Vibrational harmonic frequencies (cm-1): i344.4158 64.7847 163.2630 185.3601 219.0492 298.9566 338.8307 503.6218 832.1866 845.5578 863.3389 913.0519 993.5826 1031.8018 1080.9397 1106.6484 1126.8436 1146.6522 1209.1805 1374.3270 1378.7953 1402.1239 1466.4162 1475.4294 1536.9127 1628.8871 2926.3279 3065.9710 3133.2480 3136.0094 3171.6974 3203.0978 3229.5134 Zero-point correction (Hartree): 0.102637 34-epoxy-2-butoxyl_ts1.p ~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47596916 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42285932 T1 diagnostic: 0.024438 E(MP2/Aug-CC-pVTZ) (Hartree): -306.38074750 E(MP3/Aug-CC-pVTZ) (Hartree): -306.40827824 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39160935 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41571814 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.25810518 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24486630 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92975206 Electronic state : 2-A Cartesian coordinates (Angs): C -1.619552 0.092508 0.764434 C -0.786001 -0.708120 -0.103119 O -1.795920 -0.029675 -0.672363 H -2.417896 -0.355446 1.340836 H -1.229040 1.051578 1.079269 C 1.092912 0.256290 -0.427496 H -0.642899 -1.773065 -0.246856 O 0.886696 1.364888 0.060310 C 1.977864 -0.760322 0.258452 H 0.925206 0.098068 -1.508243 H 1.835828 -1.762996 -0.141868 H 1.794829 -0.751752 1.331410 H 3.016427 -0.470223 0.088254 Rotational constants (GHz): 6.6420200 2.3676100 2.1004300 Vibrational harmonic frequencies (cm-1): i375.3315 57.9172 141.0964 187.6528 224.3896 252.2211 376.3700 504.5842 829.7552 846.2495 857.7210 919.1413 1003.3802 1038.9376 1084.4149 1100.4753 1123.8323 1151.4426 1215.1809 1372.0582 1392.9317 1400.2049 1475.7768 1478.4215 1524.6801 1646.0433 2946.6085 3062.6940 3132.6030 3140.7186 3158.9904 3167.5684 3247.8922 Zero-point correction (Hartree): 0.102659 34-epoxy-2-butoxyl_ts1.t ~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92869960 Electronic state : 2-A Cartesian coordinates (Angs): C 1.912541 -0.569840 -0.147435 C 0.815957 0.050083 0.553053 O 1.628379 0.856875 -0.164445 H 2.827892 -0.829152 0.368016 H 1.713175 -1.079028 -1.081742 C -1.092429 -0.272308 -0.364490 H 0.592749 0.208595 1.600409 O -1.440582 -1.324769 0.161466 C -1.708196 1.058624 -0.000229 H -0.564976 -0.290699 -1.337338 H -1.043207 1.886144 -0.242880 H -1.971120 1.073394 1.055640 H -2.624136 1.174545 -0.583660 Rotational constants (GHz): 6.4082600 2.3516000 1.8951800 Vibrational harmonic frequencies (cm-1): i346.6900 40.6221 127.1438 177.2150 210.3222 269.6296 339.4791 507.4120 836.0565 847.8345 863.9611 915.6811 990.3871 1038.3913 1084.4602 1098.5484 1130.2632 1140.5287 1202.9464 1373.4334 1385.7145 1397.1788 1474.6905 1478.6239 1536.8442 1653.7032 2927.8730 3060.5597 3131.1235 3140.0912 3163.6935 3190.5803 3237.4185 Zero-point correction (Hartree): 0.102455 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------ 34-epoxy-2-butoxyl_ts2.l 3.033e+39 0.00 0.00 3.033e+39 99.2 34-epoxy-2-butoxyl_ts2.c 4.409e+39 3.08 3.08 2.427e+37 0.794 Total 3.057e+39 100 34-epoxy-2-butoxyl_ts2.c ~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92563368 Electronic state : 2-A Cartesian coordinates (Angs): C -1.382271 -0.573210 0.698119 C -0.556750 -0.390946 -0.497746 O -1.818755 0.239753 -0.373875 H -1.927821 -1.499867 0.826891 H -1.100979 -0.029746 1.591829 C 0.622956 0.551394 -0.447795 H -0.513753 -1.174211 -1.247723 O 0.736994 1.383421 0.447988 C 2.061960 -0.902332 0.107241 H 1.159714 0.684309 -1.402353 H 1.958934 -1.616560 -0.697874 H 1.659581 -1.179000 1.069855 H 2.943044 -0.279760 0.107554 Rotational constants (GHz): 6.0296700 2.6465900 2.2513500 Vibrational harmonic frequencies (cm-1): i476.9603 70.0664 136.8361 178.3662 258.0775 284.1130 436.2675 579.2106 592.4322 689.6862 830.4656 883.9091 930.7655 988.6728 1003.7826 1040.6265 1123.8316 1170.1454 1183.3903 1292.2414 1383.7850 1420.0350 1434.3763 1436.1495 1524.0435 1615.1747 2966.6920 3115.6205 3130.6681 3153.0377 3230.0125 3277.2914 3290.7108 Zero-point correction (Hartree): 0.101721 34-epoxy-2-butoxyl_ts2.l ~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47746410 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42540122 T1 diagnostic: 0.021875 E(MP2/Aug-CC-pVTZ) (Hartree): -306.38211099 E(MP3/Aug-CC-pVTZ) (Hartree): -306.41195752 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39478013 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.42071833 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.26825231 E(UHF/Aug-CC-pVTZ) (Hartree): -305.25283688 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93065817 Electronic state : 2-A Cartesian coordinates (Angs): C 1.912625 -0.376531 -0.160281 C 0.599744 -0.168518 0.466114 O 1.352336 0.916661 -0.037123 H 2.771102 -0.575242 0.468922 H 1.955804 -0.763264 -1.171923 C -0.630500 -0.528976 -0.314011 H 0.506087 -0.230046 1.544686 O -1.430550 -1.363462 0.105411 C -1.674883 1.269442 -0.004021 H -0.556426 -0.290554 -1.391313 H -0.926608 1.960998 -0.364302 H -1.825400 1.208718 1.063685 H -2.540758 1.091302 -0.622864 Rotational constants (GHz): 5.8497400 2.7403400 2.0462200 Vibrational harmonic frequencies (cm-1): i483.7338 105.6782 142.5049 184.5481 265.5821 319.1585 436.7791 514.2460 603.5615 615.6730 868.9260 916.5108 938.7637 962.2356 1022.4973 1099.4645 1155.8358 1168.4302 1179.5864 1270.1886 1338.5187 1421.8549 1426.5285 1435.6445 1533.9559 1622.6183 2947.3842 3113.9748 3129.0761 3170.8115 3224.2462 3280.0224 3285.8267 Zero-point correction (Hartree): 0.101836 ################################################################################# 3,4-epoxy-1-butoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- 34-epoxy-1-butoxyl.mm 2.356e+39 0.17 0.17 1.759e+39 25.6 34-epoxy-1-butoxyl.pp 1.545e+39 0.00 0.00 1.545e+39 22.5 34-epoxy-1-butoxyl.tp 3.449e+39 0.55 0.55 1.352e+39 19.6 34-epoxy-1-butoxyl.hm 2.758e+39 0.66 0.66 9.078e+38 13.2 34-epoxy-1-butoxyl.mt 2.555e+39 0.75 0.75 7.190e+38 10.4 34-epoxy-1-butoxyl.tt 3.118e+39 1.55 1.55 2.260e+38 3.28 34-epoxy-1-butoxyl.pt 2.035e+39 1.56 1.56 1.463e+38 2.13 34-epoxy-1-butoxyl.lp 6.358e+39 2.28 2.28 1.343e+38 1.95 34-epoxy-1-butoxyl.mp 3.872e+39 2.38 2.38 6.960e+37 1.01 34-epoxy-1-butoxyl.cm 2.765e+39 2.88 2.88 2.149e+37 0.312 Total 6.880e+39 100 34-epoxy-1-butoxyl.cm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95160518 Electronic state : 2-A Cartesian coordinates (Angs): C 1.646924 -0.227673 0.643862 C 0.949225 0.574102 -0.364245 O 1.073434 -0.829248 -0.504657 H 2.729852 -0.223608 0.669672 H 1.157905 -0.465547 1.581145 C -0.442242 1.123360 -0.166389 H 1.569863 1.136203 -1.055098 C -1.383001 0.132501 0.507272 H -0.381277 2.041876 0.421702 H -0.866754 1.381428 -1.137667 O -1.761266 -0.907857 -0.297335 H -0.999744 -0.229497 1.469665 H -2.332629 0.642241 0.743512 Rotational constants (GHz): 6.6751600 2.8235400 2.4328900 Vibrational harmonic frequencies (cm-1): 56.0497 105.5438 270.6747 362.4695 402.5796 557.4044 772.5439 858.7480 876.2460 936.7787 966.3288 1009.5682 1087.0536 1095.9310 1112.6862 1167.8589 1176.7458 1184.8602 1245.4355 1312.2603 1357.1011 1394.2109 1405.6330 1451.2414 1471.7859 1549.0248 2960.4992 3025.4764 3068.0433 3113.0767 3130.6850 3144.5364 3216.8064 Zero-point correction (Hartree): 0.106723 34-epoxy-1-butoxyl.hm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95395513 Electronic state : 2-A Cartesian coordinates (Angs): C -1.401958 0.934877 -0.026157 C -0.758408 -0.292330 0.445812 O -2.027617 -0.331389 -0.176993 H -1.878412 1.600805 0.682358 H -1.044723 1.386481 -0.943762 C 0.385867 -0.908440 -0.308351 H -0.785070 -0.496583 1.513259 C 1.717434 -0.343893 0.165860 H 0.378096 -1.992260 -0.173247 H 0.261457 -0.701447 -1.372032 O 1.898768 0.985603 -0.108853 H 1.880260 -0.514411 1.241068 H 2.561570 -0.857585 -0.323869 Rotational constants (GHz): 8.1823500 2.3079700 1.9655700 Vibrational harmonic frequencies (cm-1): 76.0235 116.5313 235.2162 341.9171 388.7990 428.0420 565.1945 836.5356 872.8037 933.8891 941.9186 1019.0729 1045.1291 1086.9297 1111.8108 1164.8401 1176.7421 1209.0743 1239.1383 1305.9201 1349.9703 1372.1455 1394.5136 1459.1678 1483.7795 1546.7404 2960.9057 2988.2657 3069.3665 3115.7128 3130.6850 3134.2836 3224.7330 Zero-point correction (Hartree): 0.105538 34-epoxy-1-butoxyl.lp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95117365 Electronic state : 2-A Cartesian coordinates (Angs): C -2.109425 0.198527 -0.045185 C -0.734531 0.185426 0.459598 O -1.287827 -0.946393 -0.184227 H -2.938193 0.093492 0.644258 H -2.323103 0.726370 -0.968073 C 0.369042 0.909799 -0.258726 H -0.594196 0.052020 1.529527 C 1.753555 0.385469 0.107366 H 0.210137 0.807379 -1.333418 H 0.327360 1.974822 -0.016587 O 1.933388 -0.954279 -0.096438 H 2.551991 0.961049 -0.380093 H 1.929664 0.514918 1.191391 Rotational constants (GHz): 8.5991800 2.2874900 1.9645000 Vibrational harmonic frequencies (cm-1): 34.2787 92.1412 231.0046 323.5923 408.7755 512.9088 558.6454 804.1437 885.1892 922.4545 988.8370 1001.4834 1034.2413 1100.3519 1107.5517 1166.4999 1174.4529 1200.2568 1249.3826 1308.8885 1313.7369 1375.9988 1385.1476 1460.6792 1472.4861 1545.5631 2936.2264 3006.4168 3063.5293 3111.6723 3122.7520 3129.8622 3213.4501 Zero-point correction (Hartree): 0.105348 34-epoxy-1-butoxyl.mm ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50098734 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45248664 T1 diagnostic: 0.015418 E(MP2/Aug-CC-pVTZ) (Hartree): -306.40844398 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44527255 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41090421 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.44675908 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.29721463 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29318651 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95521801 Electronic state : 2-A Cartesian coordinates (Angs): C 2.120585 0.149594 -0.234391 C 0.697301 -0.110253 -0.450976 O 1.385070 -0.670769 0.659742 H 2.860568 -0.369701 -0.830755 H 2.423307 1.109586 0.168284 C -0.356165 0.899667 -0.101706 H 0.419485 -0.838813 -1.205366 C -1.595858 0.214584 0.463995 H 0.042660 1.595333 0.638950 H -0.635936 1.470688 -0.988772 O -2.219788 -0.627991 -0.414353 H -1.307754 -0.428266 1.315705 H -2.319765 0.929699 0.877309 Rotational constants (GHz): 9.4638300 2.0652000 1.9779100 Vibrational harmonic frequencies (cm-1): 74.9926 132.6539 208.4611 347.5100 426.7807 544.7886 638.4367 816.5525 867.6732 932.0367 970.2365 995.6838 1077.5685 1098.8793 1122.5357 1163.7257 1170.8630 1192.1054 1254.5835 1305.4293 1331.1267 1370.3006 1381.7889 1458.7865 1475.1670 1545.0097 2940.8934 3007.6787 3070.0705 3117.2636 3125.3569 3159.0602 3216.7001 Zero-point correction (Hartree): 0.106028 34-epoxy-1-butoxyl.mp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95156820 Electronic state : 2-A Cartesian coordinates (Angs): C -2.083832 0.096147 -0.215177 C -0.799430 0.342588 0.442398 O -1.190780 -0.966722 0.071833 H -2.997151 0.101533 0.367036 H -2.187944 0.336032 -1.267239 C 0.373973 0.926673 -0.291604 H -0.809488 0.511013 1.516533 C 1.694674 0.342615 0.203627 H 0.274714 0.725333 -1.358907 H 0.382754 2.008805 -0.141853 O 1.926551 -0.943788 -0.197786 H 2.536510 0.906208 -0.236077 H 1.802131 0.447026 1.292668 Rotational constants (GHz): 8.2955300 2.3469700 2.0162600 Vibrational harmonic frequencies (cm-1): 49.3122 101.8416 237.2401 349.7908 399.0171 501.1867 738.4582 850.1683 870.6670 924.8376 973.3755 1006.0374 1051.1352 1081.2989 1108.4192 1166.8151 1177.6873 1194.5574 1230.0890 1309.2101 1334.4055 1349.8126 1398.6742 1452.2304 1471.8730 1545.1913 2946.1580 3003.0024 3066.9670 3116.9872 3126.1762 3132.8703 3217.1092 Zero-point correction (Hartree): 0.105895 34-epoxy-1-butoxyl.mt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95429704 Electronic state : 2-A Cartesian coordinates (Angs): C 2.177404 -0.356505 -0.199950 C 0.919634 -0.146382 0.518087 O 1.499027 0.887762 -0.265151 H 3.115830 -0.339437 0.340351 H 2.165140 -0.934301 -1.116760 C -0.387966 -0.681129 0.011944 H 0.978915 0.038076 1.587357 C -1.498054 0.347513 0.199935 H -0.303115 -0.921353 -1.048332 H -0.647715 -1.596358 0.546663 O -2.716884 -0.033681 -0.282137 H -1.587649 0.672632 1.247318 H -1.244659 1.267114 -0.358395 Rotational constants (GHz): 12.2137200 1.7837500 1.6968000 Vibrational harmonic frequencies (cm-1): 87.1099 116.6480 182.5300 360.2275 424.4034 494.9283 636.7469 833.9146 872.3430 938.0198 975.5112 1041.1968 1069.6862 1093.7754 1114.0179 1170.4123 1178.3773 1204.6683 1262.9969 1304.0839 1307.2020 1379.1699 1385.5709 1462.2962 1481.2477 1544.3285 2942.1465 2991.5970 3074.9982 3122.0151 3128.5628 3139.8224 3220.1748 Zero-point correction (Hartree): 0.106028 34-epoxy-1-butoxyl.pp ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.50068528 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.45182684 T1 diagnostic: 0.015817 E(MP2/Aug-CC-pVTZ) (Hartree): -306.40789453 E(MP3/Aug-CC-pVTZ) (Hartree): -306.44454130 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.41036131 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.44604214 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.29462477 E(UHF/Aug-CC-pVTZ) (Hartree): -305.29059108 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95552471 Electronic state : 2-A Cartesian coordinates (Angs): C -1.255530 -0.901705 -0.307405 C -0.962227 0.529121 -0.407761 O -1.517868 -0.021846 0.776171 H -2.135672 -1.299959 -0.797285 H -0.445899 -1.605246 -0.148032 C 0.428780 1.095932 -0.289831 H -1.662120 1.138130 -0.970996 C 1.385053 0.177097 0.453304 H 0.823917 1.291775 -1.287982 H 0.366833 2.052971 0.233973 O 1.792970 -0.921152 -0.258069 H 2.312590 0.709748 0.719689 H 0.963076 -0.146104 1.415981 Rotational constants (GHz): 6.6292700 2.7821900 2.3841900 Vibrational harmonic frequencies (cm-1): 107.3217 136.2580 241.1836 365.8344 406.4446 465.4688 666.7144 795.2062 860.4062 912.4556 954.9686 1036.9276 1050.1804 1090.0844 1105.4479 1161.9511 1172.0426 1191.3654 1262.3748 1307.3097 1367.2252 1388.8455 1404.0562 1454.3100 1468.3516 1550.3960 2969.1162 2999.7826 3064.8985 3111.9390 3123.9941 3147.2684 3214.4020 Zero-point correction (Hartree): 0.106059 34-epoxy-1-butoxyl.pt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95326613 Electronic state : 2-A Cartesian coordinates (Angs): C -1.707736 -0.585447 -0.506591 C -1.047130 0.664756 -0.116851 O -1.526167 -0.245879 0.859331 H -2.733131 -0.558890 -0.854274 H -1.118621 -1.426650 -0.851257 C 0.441681 0.880638 -0.165032 H -1.640814 1.570791 -0.186123 C 1.253737 -0.408384 -0.127849 H 0.691582 1.449387 -1.062234 H 0.735452 1.488092 0.693194 O 2.576686 -0.225998 0.154182 H 0.877975 -1.049620 0.692038 H 1.140100 -1.007472 -1.041507 Rotational constants (GHz): 9.2936000 2.0390400 1.9336300 Vibrational harmonic frequencies (cm-1): 101.9156 116.8523 215.5576 368.1531 380.9018 556.8900 676.2338 819.1280 864.8167 933.8308 973.0106 1017.3182 1082.2253 1095.0780 1111.4946 1163.7230 1174.4197 1201.0475 1263.0674 1304.4044 1335.8931 1382.8056 1403.4394 1451.7875 1483.6910 1549.1964 2932.0162 3006.7228 3070.5673 3114.3777 3134.4182 3147.2353 3221.5572 Zero-point correction (Hartree): 0.106285 34-epoxy-1-butoxyl.tp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95381265 Electronic state : 2-A Cartesian coordinates (Angs): C -1.696658 -0.630696 0.536335 C -0.677697 -0.125003 -0.387909 O -2.007987 0.354088 -0.435983 H -2.145104 -1.601916 0.368017 H -1.697412 -0.277447 1.561825 C 0.373969 0.847511 0.065522 H -0.400801 -0.754637 -1.228128 C 1.632371 0.114244 0.506854 H 0.623569 1.527315 -0.750722 H -0.022961 1.441905 0.890677 O 2.260759 -0.583542 -0.489335 H 2.390163 0.823661 0.880771 H 1.438450 -0.559595 1.355288 Rotational constants (GHz): 9.5447000 1.9486500 1.9016400 Vibrational harmonic frequencies (cm-1): 72.6170 117.6424 204.0286 293.3960 379.1507 418.1221 558.4544 814.3713 877.8116 930.0080 952.5473 985.5115 1080.0339 1085.4594 1143.9412 1163.2933 1165.8782 1197.5727 1243.8323 1300.4383 1341.4346 1378.0035 1386.4356 1456.6268 1482.0260 1544.1606 2955.2765 2988.8712 3070.6733 3116.9393 3123.5763 3147.2818 3215.5621 Zero-point correction (Hartree): 0.105231 34-epoxy-1-butoxyl.tt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.95275505 Electronic state : 2-A Cartesian coordinates (Angs): C -1.794456 0.792998 -0.220522 C -0.892897 -0.130762 0.475719 O -2.084556 -0.591505 -0.130960 H -2.451747 1.439457 0.347655 H -1.522816 1.140465 -1.211323 C 0.400813 -0.575992 -0.143220 H -0.926762 -0.135049 1.562206 C 1.537626 0.371247 0.220384 H 0.654728 -1.582850 0.191036 H 0.282498 -0.607019 -1.227160 O 2.769598 -0.013702 -0.228713 H 1.326887 1.403279 -0.097339 H 1.650371 0.438426 1.318143 Rotational constants (GHz): 12.6430600 1.6979400 1.6176100 Vibrational harmonic frequencies (cm-1): 84.9310 99.0504 187.4758 349.8922 438.3984 462.1864 573.3885 835.8282 872.7652 931.5745 982.3334 1037.4348 1051.5690 1095.2227 1130.5149 1167.3063 1186.5778 1202.0076 1269.3210 1288.6880 1312.2713 1379.5882 1389.8864 1458.2166 1496.3808 1543.0131 2936.9021 2989.2227 3076.9529 3119.9615 3124.2300 3136.4270 3216.3794 Zero-point correction (Hartree): 0.105766 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------- 34-epoxy-1-butoxyl_ts1.mm 5.116e+39 0.00 0.00 5.116e+39 53.2 34-epoxy-1-butoxyl_ts1.mt 5.938e+39 0.55 0.55 2.350e+39 24.4 34-epoxy-1-butoxyl_ts1.hm 4.557e+39 0.91 0.91 9.728e+38 10.1 34-epoxy-1-butoxyl_ts1.hp 5.896e+39 1.19 1.19 7.952e+38 8.26 34-epoxy-1-butoxyl_ts1.ht 6.439e+39 1.90 1.90 2.621e+38 2.72 34-epoxy-1-butoxyl_ts1.pp 2.819e+39 1.83 1.83 1.286e+38 1.34 Total 9.625e+39 100 34-epoxy-1-butoxyl_ts1.hm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92629287 Electronic state : 2-A Cartesian coordinates (Angs): C 1.218838 -0.973392 0.080552 C 0.882441 0.410756 0.445076 O 2.067994 0.092688 -0.289265 H 1.608372 -1.633378 0.845751 H 0.664934 -1.437830 -0.725659 C -0.154825 1.132790 -0.297602 H 1.068344 0.727291 1.464690 C -1.958399 0.204571 0.233845 H -0.427255 2.129749 0.024414 H -0.190753 0.947721 -1.363040 O -1.859938 -0.937886 -0.213018 H -1.778090 0.407764 1.302397 H -2.538330 0.971924 -0.301513 Rotational constants (GHz): 7.3954100 2.2469300 1.8952500 Vibrational harmonic frequencies (cm-1): i464.4570 71.4417 111.0399 153.6513 297.9081 403.2620 425.4367 614.3936 674.5615 856.9701 867.9531 887.3489 929.6677 1018.4420 1091.5802 1122.1440 1161.8557 1169.7387 1199.8822 1248.8677 1294.3767 1419.4673 1479.0957 1481.6066 1532.4568 1627.0293 2944.2549 3013.2649 3134.3555 3147.5846 3168.6180 3232.8317 3251.2419 Zero-point correction (Hartree): 0.102591 34-epoxy-1-butoxyl_ts1.hp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92573858 Electronic state : 2-A Cartesian coordinates (Angs): C -1.479470 -0.837038 0.411899 C -0.742950 0.077168 -0.471291 O -2.131805 0.264174 -0.184242 H -1.768194 -1.810210 0.034727 H -1.336296 -0.762390 1.484609 C 0.161392 1.088816 0.087795 H -0.532953 -0.256177 -1.479448 C 1.897544 -0.036300 0.515492 H 0.631260 1.787248 -0.589862 H -0.081734 1.463221 1.075393 O 2.165042 -0.570654 -0.558737 H 2.432824 0.867042 0.848075 H 1.370095 -0.592763 1.306964 Rotational constants (GHz): 8.2752300 1.9466300 1.8239500 Vibrational harmonic frequencies (cm-1): i451.8108 65.7875 93.9057 149.9890 307.4051 396.3237 425.3034 588.9136 645.6097 861.0347 864.6514 886.8262 913.1893 1033.7217 1100.0458 1126.1646 1163.9606 1175.0600 1197.9945 1248.6541 1293.5077 1424.4359 1480.7111 1485.3169 1532.6412 1633.1633 2947.0680 3013.7303 3122.6357 3144.0948 3188.1776 3218.1779 3250.9688 Zero-point correction (Hartree): 0.102470 34-epoxy-1-butoxyl_ts1.ht ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92461694 Electronic state : 2-A Cartesian coordinates (Angs): C -1.643553 0.884858 -0.146630 C -0.960462 -0.255539 0.488761 O -2.192759 -0.410895 -0.220068 H -2.186250 1.586475 0.475253 H -1.253748 1.273895 -1.080906 C 0.220892 -0.865807 -0.132824 H -1.059818 -0.362494 1.562525 C 1.751050 0.538807 0.186634 H 0.701699 -1.694389 0.366231 H 0.239030 -0.891470 -1.214281 O 2.767772 -0.040085 -0.190798 H 1.247954 1.277657 -0.456694 H 1.503468 0.604254 1.259158 Rotational constants (GHz): 10.5932000 1.6588100 1.5426600 Vibrational harmonic frequencies (cm-1): i465.1799 69.2066 91.0580 139.8518 287.1949 401.6828 427.3019 580.0991 698.1931 854.2138 864.5661 887.0298 918.7026 1027.9524 1100.1750 1128.8340 1166.2150 1177.0608 1193.7580 1244.0856 1295.5791 1423.1820 1474.8448 1489.6216 1529.5361 1626.7839 2941.5913 3008.3167 3122.1001 3162.1155 3170.0414 3216.5950 3265.4867 Zero-point correction (Hartree): 0.102479 34-epoxy-1-butoxyl_ts1.mm ~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47406732 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42217666 T1 diagnostic: 0.023368 E(MP2/Aug-CC-pVTZ) (Hartree): -306.37695701 E(MP3/Aug-CC-pVTZ) (Hartree): -306.40764832 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39055334 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41709631 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.26609315 E(UHF/Aug-CC-pVTZ) (Hartree): -305.24963171 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92772221 Electronic state : 2-A Cartesian coordinates (Angs): C 2.197606 0.075589 -0.161657 C 0.753910 0.019282 -0.474061 O 1.330583 -0.777490 0.552398 H 2.895823 -0.418180 -0.826969 H 2.581100 0.920271 0.398498 C -0.153417 1.073381 -0.020862 H 0.444865 -0.536975 -1.350988 C -1.865241 -0.027803 0.533514 H 0.072556 1.537528 0.931935 H -0.623587 1.693576 -0.770617 O -2.249949 -0.507837 -0.532062 H -1.259386 -0.620648 1.236523 H -2.353588 0.864346 0.957325 Rotational constants (GHz): 8.7683300 1.9343600 1.8401500 Vibrational harmonic frequencies (cm-1): i452.6304 69.1161 100.5388 150.5397 303.6468 401.0027 434.9424 595.5721 671.5671 839.7223 865.4507 881.8046 961.7993 1016.6298 1102.6116 1125.2778 1163.6032 1175.2358 1195.0997 1251.0013 1290.8669 1410.9169 1475.0387 1483.7363 1530.1287 1631.5218 2947.2284 3018.6312 3124.3692 3147.3492 3178.1306 3219.5631 3257.4528 Zero-point correction (Hartree): 0.102563 34-epoxy-1-butoxyl_ts1.mt ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92681329 Electronic state : 2-A Cartesian coordinates (Angs): C -2.261196 0.222533 -0.198482 C -0.962456 0.220701 0.510861 O -1.428097 -0.914290 -0.210558 H -3.172786 0.128023 0.379444 H -2.338655 0.750346 -1.141391 C 0.205129 0.902791 -0.047469 H -0.989758 0.097829 1.588058 C 1.739153 -0.523323 0.158499 H 0.253050 1.005500 -1.123146 H 0.655060 1.697421 0.530159 O 2.745584 0.069374 -0.227798 H 1.538506 -0.645080 1.236248 H 1.190901 -1.210927 -0.502983 Rotational constants (GHz): 10.7917900 1.7065800 1.5919500 Vibrational harmonic frequencies (cm-1): i462.7822 74.6361 86.1880 142.5569 288.1450 395.1496 442.9372 586.5123 698.8686 838.9195 859.3115 892.5834 954.1439 1013.6482 1102.3706 1127.6319 1164.6135 1175.7743 1192.9667 1244.7621 1290.8841 1413.0010 1473.7956 1486.3167 1528.5478 1631.2353 2941.4645 3019.3092 3126.5185 3161.1611 3161.7917 3223.1908 3266.0349 Zero-point correction (Hartree): 0.102529 34-epoxy-1-butoxyl_ts1.pp ~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92494163 Electronic state : 2-A Cartesian coordinates (Angs): C -1.180436 -0.974566 -0.312992 C -1.109774 0.489586 -0.391748 O -1.582008 -0.151856 0.775679 H -1.991239 -1.483225 -0.819312 H -0.266706 -1.535688 -0.169841 C 0.135580 1.273589 -0.272297 H -1.890788 0.981962 -0.971171 C 1.655579 0.026307 0.537429 H 0.626493 1.561309 -1.192321 H 0.170586 2.002004 0.529759 O 1.972823 -0.726323 -0.380989 H 2.275369 0.901373 0.785598 H 0.944075 -0.291798 1.317418 Rotational constants (GHz): 6.3058500 2.4493800 2.1342500 Vibrational harmonic frequencies (cm-1): i431.4105 86.1055 140.4570 189.9677 301.6359 368.9489 467.9076 585.5427 664.0814 818.3594 874.7915 897.4950 974.2415 1042.0226 1071.2433 1135.4533 1151.9343 1175.2424 1182.3240 1258.3631 1299.2974 1425.8122 1462.1258 1490.2303 1549.9381 1641.1473 2949.9599 3021.6154 3088.8348 3138.3020 3142.0505 3240.4725 3242.5081 Zero-point correction (Hartree): 0.102696 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- TS.34-epoxy-1-butoxyl.15Hshift 3.432e+38 0.00 0.00 3.432e+38 99.3 TS.34-epoxy-1-butoxyl.15Hshift.b 4.466e+38 3.10 3.10 2.368e+36 0.685 Total 3.455e+38 100 TS.34-epoxy-1-butoxyl.15Hshift.b ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -306.92851402 Electronic state : 2-A Cartesian coordinates (Angs): C 1.041484 -0.788371 0.432650 C 0.868914 0.658295 0.341577 O 1.634367 -0.108187 -0.608746 H 1.657624 -1.360573 1.118002 C -0.465154 1.165269 -0.158090 H 1.478018 1.308141 0.957510 C -1.567249 0.159624 0.189690 H -0.403014 1.286368 -1.239847 H -0.696425 2.134820 0.281787 O -1.259742 -1.123338 -0.269053 H -2.501695 0.446715 -0.303911 H -1.746270 0.162083 1.271726 H -0.053210 -1.294255 0.102156 Rotational constants (GHz): 6.4742500 3.2753100 2.5447900 Vibrational harmonic frequencies (cm-1): i1735.1896 159.0896 237.2297 417.2112 467.6117 518.2089 669.5503 823.0076 851.2440 899.6825 940.1538 1023.4572 1045.5608 1076.6045 1091.6697 1119.6855 1155.0665 1214.5998 1240.0939 1254.5349 1307.3201 1359.3743 1391.3363 1451.9640 1470.1518 1485.9027 1596.8828 3009.0588 3055.7676 3086.4232 3134.9287 3160.6756 3178.7983 Zero-point correction (Hartree): 0.102273 TS.34-epoxy-1-butoxyl.15Hshift ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -306.47995427 E(CCSD/Aug-CC-pVTZ) (Hartree): -306.42575918 T1 diagnostic: 0.021826 E(MP2/Aug-CC-pVTZ) (Hartree): -306.38583242 E(MP3/Aug-CC-pVTZ) (Hartree): -306.41459342 E(PMP2/Aug-CC-pVTZ) (Hartree): -306.39216558 E(PMP3/Aug-CC-pVTZ) (Hartree): -306.41824410 E(PUHF/Aug-CC-pVTZ) (Hartree): -305.24570573 E(UHF/Aug-CC-pVTZ) (Hartree): -305.23638272 E(UM062X/Aug-CC-pVTZ) (Hartree): -306.93355079 Electronic state : 2-A Cartesian coordinates (Angs): C -1.068145 -0.825115 -0.347191 C -0.934725 0.622998 -0.359927 O -1.381687 -0.113559 0.795512 H -1.826479 -1.442223 -0.816642 C 0.456429 1.186950 -0.260228 H -1.706976 1.230395 -0.816260 C 1.378140 0.164143 0.409541 H 0.810773 1.406970 -1.268947 H 0.454198 2.117066 0.310159 O 1.338048 -1.071600 -0.241018 H 2.415168 0.509904 0.353436 H 1.115116 0.064702 1.467076 H 0.097108 -1.299401 -0.317944 Rotational constants (GHz): 6.1216100 3.4737200 2.7499400 Vibrational harmonic frequencies (cm-1): i1752.5415 215.6219 264.2129 373.5746 472.1584 556.7935 657.4379 830.8850 863.0456 885.1047 931.8954 1012.0322 1051.4060 1063.9289 1086.5870 1109.2785 1146.6217 1180.5474 1231.1035 1250.6239 1302.0458 1361.5357 1396.8417 1458.4456 1473.8847 1482.5747 1638.9836 3033.2542 3066.3923 3076.4458 3119.0286 3162.9227 3177.9398 Zero-point correction (Hartree): 0.102365 ################################################################################# 2-NO3-2,3-epoxy-1-propoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ 23-epoxy-2-ONO2-1-propoxyl.tpc 1.042e+41 0.00 0.00 1.042e+41 52.9 23-epoxy-2-ONO2-1-propoxyl.mmp 1.010e+41 0.48 0.48 4.509e+40 22.9 23-epoxy-2-ONO2-1-propoxyl.tpd 1.478e+41 0.74 0.74 4.219e+40 21.4 23-epoxy-2-ONO2-1-propoxyl.mph 8.871e+40 1.67 1.67 5.302e+39 2.69 23-epoxy-2-ONO2-1-propoxyl.pml 1.510e+41 3.79 3.79 2.509e+38 0.127 23-epoxy-2-ONO2-1-propoxyl.pmd 1.897e+41 5.08 5.08 3.544e+37 0.018 Total 1.971e+41 100 23-epoxy-2-ONO2-1-propoxyl.mmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.34561289 Electronic state : 2-A Cartesian coordinates (Angs): C 0.951302 1.194512 0.894063 C 0.591339 0.285430 -0.182240 O 1.320077 1.417564 -0.470937 H 0.194135 1.867465 1.275595 H 1.767948 0.922142 1.549072 C 1.253517 -1.047330 -0.444702 O -0.713459 0.369194 -0.738622 N -1.716351 -0.179578 0.061700 O -1.377144 -0.705661 1.083469 O -2.799616 -0.050613 -0.402483 O 2.483714 -1.162153 0.122261 H 0.622684 -1.870722 -0.077925 H 1.344173 -1.204165 -1.530871 Rotational constants (GHz): 3.2044400 1.1949600 1.0606900 Vibrational harmonic frequencies (cm-1): 71.3494 87.0972 110.7500 209.1020 233.9221 333.1617 408.3259 429.8885 447.2441 602.7596 669.8518 762.9259 786.7220 814.6149 928.0119 931.0379 984.9422 1033.0842 1106.3707 1128.6326 1168.8977 1203.4682 1238.7621 1357.9127 1397.2524 1419.3497 1446.7079 1546.6582 1773.7924 2981.9383 3013.4237 3144.4456 3249.3118 Zero-point correction (Hartree): 0.084342 23-epoxy-2-ONO2-1-propoxyl.mph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.34419534 Electronic state : 2-A Cartesian coordinates (Angs): C -1.366136 -1.197120 0.740167 C -0.859124 -0.175399 -0.165131 O -1.833765 -1.052801 -0.602585 H -0.757732 -2.073477 0.919472 H -2.072915 -0.916670 1.510891 C -1.251145 1.286181 -0.139102 O 0.374919 -0.386116 -0.809359 N 1.496630 -0.244916 0.029896 O 1.299139 -0.169464 1.204446 O 2.513795 -0.241924 -0.577060 O -0.243702 2.126674 0.217020 H -1.511985 1.576949 -1.173311 H -2.158436 1.434676 0.458372 Rotational constants (GHz): 2.5365600 1.5072300 1.2027200 Vibrational harmonic frequencies (cm-1): 63.8107 82.8736 132.7846 196.6320 270.6100 328.0391 376.3553 439.2477 522.4292 577.7646 752.6691 793.3101 807.6420 855.7452 917.3139 948.4596 961.4817 1055.7134 1108.9686 1131.3355 1172.0163 1194.4947 1255.9678 1336.9678 1371.2165 1402.1439 1460.9418 1549.6517 1787.2358 2947.0720 3043.6183 3142.9048 3245.0803 Zero-point correction (Hartree): 0.084822 23-epoxy-2-ONO2-1-propoxyl.pmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.33842869 Electronic state : 2-A Cartesian coordinates (Angs): C -0.751475 1.530653 -0.568986 C -0.692819 0.253065 0.134279 O -0.577583 1.421195 0.858445 H 0.100593 1.913091 -1.103095 H -1.728891 1.885845 -0.874582 C -1.949219 -0.560997 0.368633 O 0.365151 -0.681688 0.179600 N 1.689706 -0.294179 -0.053667 O 1.897698 0.808522 -0.457290 O 2.452215 -1.168518 0.191634 O -2.292349 -1.380814 -0.661734 H -1.824251 -1.190911 1.263745 H -2.775370 0.125318 0.600800 Rotational constants (GHz): 2.8388900 1.2957600 1.0055500 Vibrational harmonic frequencies (cm-1): 46.5220 75.1479 87.6767 220.4935 235.8624 358.1208 394.5721 434.1501 518.3615 596.0847 662.8650 770.4398 803.5467 826.2337 925.2184 930.8159 964.4620 1046.3394 1099.5721 1128.6082 1145.3753 1187.6460 1252.2133 1348.0918 1385.9664 1401.4526 1463.8642 1549.7577 1787.0200 2979.6179 3024.2675 3150.7233 3289.4750 Zero-point correction (Hartree): 0.084499 23-epoxy-2-ONO2-1-propoxyl.pml ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.34030917 Electronic state : 2-A Cartesian coordinates (Angs): C -0.825454 1.402821 -0.442273 C -0.622639 0.016607 -0.036845 O -0.701873 0.982607 0.934136 H -0.005589 1.995861 -0.810043 H -1.830904 1.689852 -0.722400 C -1.746283 -1.006795 -0.075598 O 0.555502 -0.767097 -0.126594 N 1.821056 -0.172789 -0.051254 O 1.901035 1.007728 -0.192754 O 2.674656 -0.975734 0.133755 O -2.983990 -0.449521 -0.078266 H -1.641582 -1.670009 -0.945863 H -1.665707 -1.665842 0.803169 Rotational constants (GHz): 3.9294400 1.1172400 0.9352600 Vibrational harmonic frequencies (cm-1): 45.8066 76.5160 124.6474 181.5515 274.6133 349.4144 366.4093 434.1222 477.9070 608.9719 662.3229 750.1427 784.5129 825.6508 912.7918 925.3217 960.1511 1035.3847 1112.6072 1131.0624 1172.4950 1190.6913 1228.4563 1352.9818 1390.0979 1408.8085 1451.7285 1546.2012 1786.8169 2979.3826 3014.8271 3163.5852 3285.0226 Zero-point correction (Hartree): 0.084317 23-epoxy-2-ONO2-1-propoxyl.tpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -546.60009136 E(CCSD/Aug-CC-pVTZ) (Hartree): -546.50959095 T1 diagnostic: 0.025305 E(MP2/Aug-CC-pVTZ) (Hartree): -546.49279596 E(MP3/Aug-CC-pVTZ) (Hartree): -546.48879947 E(PMP2/Aug-CC-pVTZ) (Hartree): -546.50188083 E(PMP3/Aug-CC-pVTZ) (Hartree): -546.49548465 E(PUHF/Aug-CC-pVTZ) (Hartree): -544.64758028 E(UHF/Aug-CC-pVTZ) (Hartree): -544.63722779 E(UM062X/Aug-CC-pVTZ) (Hartree): -547.34675802 Electronic state : 2-A Cartesian coordinates (Angs): C -1.404365 1.510322 -0.166195 C -0.596467 0.295640 -0.149733 O -0.831692 0.974693 1.029124 H -0.946332 2.424427 -0.519894 H -2.478635 1.411058 -0.240806 C -1.185176 -1.094795 -0.299529 O 0.691945 0.473550 -0.701077 N 1.721318 -0.167024 0.008850 O 1.400541 -0.870494 0.920400 O 2.796725 0.087390 -0.417729 O -2.538587 -1.119431 -0.188192 H -0.862481 -1.550454 -1.245988 H -0.797181 -1.748532 0.497274 Rotational constants (GHz): 3.2995400 1.2078700 1.0516300 Vibrational harmonic frequencies (cm-1): 67.4970 77.7705 118.0872 191.7090 260.2572 335.7423 404.8961 417.9512 482.8135 658.1688 740.2937 753.7234 798.9837 822.1412 907.2180 960.2807 974.8373 1025.7633 1111.0560 1138.2748 1174.8272 1205.5517 1223.3715 1365.3252 1388.1948 1414.1455 1438.9683 1538.6399 1786.4603 2981.6471 3021.0589 3149.2560 3255.4143 Zero-point correction (Hartree): 0.084726 23-epoxy-2-ONO2-1-propoxyl.tpd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.34540988 Electronic state : 2-A Cartesian coordinates (Angs): C 1.592498 -1.380959 -0.514668 C 0.730697 -0.292342 -0.065809 O 0.881200 -1.421170 0.722959 H 1.219198 -2.050038 -1.277995 H 2.666037 -1.269195 -0.428885 C 1.281550 1.012042 0.466247 O -0.477500 -0.212782 -0.782741 N -1.607315 0.046441 0.011665 O -1.427760 0.209235 1.182602 O -2.611038 0.065254 -0.616490 O 1.505980 1.946127 -0.496030 H 0.577722 1.462081 1.184031 H 2.192723 0.806301 1.044181 Rotational constants (GHz): 2.5278100 1.4014000 1.1488100 Vibrational harmonic frequencies (cm-1): 42.1814 76.6623 129.9035 219.1676 230.7565 332.3833 407.8886 423.3317 521.1150 616.4048 687.3237 753.2600 814.9521 845.2745 908.3799 952.4526 967.0284 1024.4003 1097.4046 1136.6995 1164.1138 1178.6911 1267.4006 1341.6935 1379.9671 1411.4108 1455.3351 1546.0932 1786.5598 2984.8355 3024.4029 3143.7275 3246.8988 Zero-point correction (Hartree): 0.084561 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- 23-epoxy-2-ONO2-1-propoxyl_ts1.ttc 3.444e+41 0.00 0.00 3.444e+41 49.3 23-epoxy-2-ONO2-1-propoxyl_ts1.mtc 4.747e+41 0.73 0.73 1.384e+41 19.8 23-epoxy-2-ONO2-1-propoxyl_ts1.ptc 4.081e+41 0.86 0.86 9.509e+40 13.6 23-epoxy-2-ONO2-1-propoxyl_ts1.mph 4.124e+41 1.23 1.23 5.166e+40 7.39 23-epoxy-2-ONO2-1-propoxyl_ts1.tmt 1.856e+41 0.89 0.89 4.140e+40 5.92 23-epoxy-2-ONO2-1-propoxyl_ts1.mpt 2.133e+41 1.21 1.21 2.776e+40 3.97 Total 6.987e+41 100 23-epoxy-2-ONO2-1-propoxyl_ts1.mph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30704497 Electronic state : 2-A Cartesian coordinates (Angs): C -1.730024 -1.029226 0.734298 C -0.900394 -0.270446 -0.174781 O -2.043208 -0.758939 -0.669492 H -1.494841 -2.066279 0.934257 H -2.344955 -0.500155 1.448331 C -0.818542 1.922570 -0.086061 O 0.254222 -0.621612 -0.801719 N 1.414771 -0.499683 0.045484 O 1.211113 -0.499530 1.214011 O 2.409719 -0.459243 -0.584645 O 0.343345 2.147539 0.207551 H -1.150759 1.905158 -1.137495 H -1.620615 1.955954 0.670138 Rotational constants (GHz): 2.2091100 1.4953500 1.1245000 Vibrational harmonic frequencies (cm-1): i268.6885 56.5451 69.5919 102.3563 136.2734 163.6708 223.0049 297.0989 376.9591 424.1783 557.3147 577.1325 740.7372 786.3568 817.9399 873.0578 957.8691 1018.6801 1106.2801 1125.5451 1162.9416 1218.5771 1245.0603 1368.6658 1458.9468 1496.3483 1552.9466 1684.7374 1828.1888 2940.9386 3008.7425 3152.9216 3260.0868 Zero-point correction (Hartree): 0.081535 23-epoxy-2-ONO2-1-propoxyl_ts1.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30733407 Electronic state : 2-A Cartesian coordinates (Angs): C -1.866597 -0.987178 0.646611 C -0.905231 -0.254007 -0.151492 O -2.046081 -0.595410 -0.752453 H -1.751688 -2.053933 0.786030 H -2.481710 -0.444989 1.351343 C -0.649599 1.859348 0.270227 O 0.242469 -0.686946 -0.743265 N 1.390898 -0.525814 0.094173 O 1.175997 -0.358591 1.252754 O 2.396721 -0.626493 -0.511243 O 0.394264 2.111211 -0.314961 H -1.628350 2.079908 -0.185956 H -0.652940 1.640573 1.350636 Rotational constants (GHz): 2.2830300 1.4882200 1.1418600 Vibrational harmonic frequencies (cm-1): i271.8093 68.7246 93.8069 116.6247 146.3275 166.6679 243.6040 300.4338 380.6916 425.1288 558.2343 578.2583 751.2271 787.0561 827.4369 886.8646 956.4320 1013.5144 1104.4299 1117.5673 1165.1053 1222.7476 1252.9221 1371.1015 1456.3789 1499.0265 1551.0644 1667.9799 1819.6123 2946.9252 3018.4285 3149.9317 3256.7230 Zero-point correction (Hartree): 0.081788 23-epoxy-2-ONO2-1-propoxyl_ts1.mtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30795352 Electronic state : 2-A Cartesian coordinates (Angs): C 1.031723 1.271427 0.886810 C 0.451228 0.518694 -0.200540 O 1.215366 1.556258 -0.538174 H 0.446694 2.021176 1.402197 H 1.896950 0.843170 1.374276 C 1.524709 -1.348362 -0.542467 O -0.827683 0.514632 -0.695596 N -1.752407 -0.224198 0.097688 O -2.814593 -0.293890 -0.415939 O -1.348042 -0.652701 1.131555 O 2.479357 -1.241116 0.210942 H 0.640004 -1.942433 -0.259447 H 1.602004 -1.068549 -1.605964 Rotational constants (GHz): 2.6996300 1.1553400 0.9856800 Vibrational harmonic frequencies (cm-1): i276.7106 56.4802 63.5520 89.6089 143.5129 176.8474 228.7818 312.8907 389.8132 422.0764 555.0314 576.0358 750.6496 793.8536 813.5422 894.6235 958.1711 1015.5024 1107.7909 1129.8266 1162.6124 1226.4724 1254.0934 1370.9075 1448.3780 1499.3066 1543.9829 1675.2002 1806.2535 2945.6059 3014.1877 3149.4723 3263.4260 Zero-point correction (Hartree): 0.081646 23-epoxy-2-ONO2-1-propoxyl_ts1.ptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30726481 Electronic state : 2-A Cartesian coordinates (Angs): C -0.810311 1.445893 -0.454866 C -0.474787 0.129882 0.036964 O -0.591127 1.072178 0.961900 H -0.052894 2.112890 -0.836645 H -1.849565 1.623453 -0.698557 C -2.149381 -1.143935 0.006847 O 0.537048 -0.762227 -0.020048 N 1.915373 -0.220649 -0.072073 O 2.712969 -1.075969 0.049011 O 2.013254 0.948936 -0.232756 O -3.081093 -0.378574 -0.225894 H -1.711920 -1.765278 -0.790169 H -1.914767 -1.452297 1.038518 Rotational constants (GHz): 3.6366800 1.0234600 0.8581000 Vibrational harmonic frequencies (cm-1): i303.4548 56.4940 70.5659 93.3928 129.3948 202.9076 248.2126 307.7290 385.5686 473.1773 495.1807 577.2501 611.7772 753.7496 794.6597 819.0509 976.0692 1002.0766 1090.7757 1125.1433 1155.2850 1225.7319 1246.3875 1372.3288 1461.5866 1487.2418 1577.7978 1643.9192 1834.7977 2949.9203 3022.9298 3161.0525 3277.0464 Zero-point correction (Hartree): 0.081169 23-epoxy-2-ONO2-1-propoxyl_ts1.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30792166 Electronic state : 2-A Cartesian coordinates (Angs): C 2.195667 -0.833467 -0.492468 C 0.900155 -0.284980 -0.170880 O 1.525781 -0.975378 0.798680 H 2.261010 -1.756568 -1.053353 H 3.061110 -0.185347 -0.486480 C 0.739879 1.842529 0.229511 O -0.257780 -0.692876 -0.745927 N -1.421557 -0.467228 0.079967 O -1.209969 -0.182496 1.212019 O -2.420411 -0.639741 -0.520100 O -0.237120 2.143934 -0.441722 H 0.649117 1.612224 1.301675 H 1.761454 2.028248 -0.142193 Rotational constants (GHz): 2.2606600 1.5155700 1.1404600 Vibrational harmonic frequencies (cm-1): i300.4690 63.4135 105.4552 126.1786 154.7343 184.3326 217.9735 300.2875 372.7039 461.6318 560.3566 584.0229 704.8055 788.6278 832.8195 866.5469 965.3381 1054.1054 1096.0010 1117.7863 1164.8224 1202.0105 1248.5845 1376.1073 1457.2328 1497.3953 1555.8210 1665.6063 1830.1810 2950.3649 3029.6316 3148.5555 3252.1304 Zero-point correction (Hartree): 0.081867 23-epoxy-2-ONO2-1-propoxyl_ts1.ttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -546.56521168 E(CCSD/Aug-CC-pVTZ) (Hartree): -546.46972994 T1 diagnostic: 0.025360 E(MP2/Aug-CC-pVTZ) (Hartree): -546.46176279 E(MP3/Aug-CC-pVTZ) (Hartree): -546.44391131 E(PMP2/Aug-CC-pVTZ) (Hartree): -546.47499111 E(PMP3/Aug-CC-pVTZ) (Hartree): -546.45318376 E(PUHF/Aug-CC-pVTZ) (Hartree): -544.59537667 E(UHF/Aug-CC-pVTZ) (Hartree): -544.57953372 E(UM062X/Aug-CC-pVTZ) (Hartree): -547.30932053 Electronic state : 2-A Cartesian coordinates (Angs): C -1.423930 1.574937 -0.228144 C -0.470491 0.499912 -0.120259 O -0.715775 1.197674 0.997692 H -1.113277 2.531468 -0.625811 H -2.472578 1.311253 -0.242531 C -1.446219 -1.424433 -0.057477 O 0.757656 0.510087 -0.723721 N 1.757495 -0.219011 -0.001421 O 2.822894 -0.119145 -0.499515 O 1.387495 -0.810389 0.961783 O -2.600785 -1.133907 -0.342808 H -0.755705 -1.820705 -0.821952 H -1.128953 -1.545996 0.988084 Rotational constants (GHz): 2.8390800 1.1588200 0.9749200 Vibrational harmonic frequencies (cm-1): i310.2785 56.7283 74.4662 100.0538 150.9964 185.7801 228.2973 293.0879 388.2287 478.7658 569.3359 581.8895 710.3880 801.8875 829.2075 873.8605 964.3742 1056.5714 1095.0817 1128.1683 1159.5835 1206.3940 1252.1487 1378.4788 1449.0773 1493.9614 1545.6838 1659.7304 1814.4595 2943.8088 3038.9566 3153.1304 3265.3877 Zero-point correction (Hartree): 0.081850 ################################################################################# epoxyl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------- epoxyl 2.417e+36 0.00 0.00 2.417e+36 100 Total 2.417e+36 100 epoxyl ~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -152.88083175 E(CCSD/Aug-CC-pVTZ) (Hartree): -152.85603880 T1 diagnostic: 0.018535 E(MP2/Aug-CC-pVTZ) (Hartree): -152.83828865 E(MP3/Aug-CC-pVTZ) (Hartree): -152.85047890 E(PMP2/Aug-CC-pVTZ) (Hartree): -152.83992697 E(PMP3/Aug-CC-pVTZ) (Hartree): -152.85148583 E(PUHF/Aug-CC-pVTZ) (Hartree): -152.29204662 E(UHF/Aug-CC-pVTZ) (Hartree): -152.28946490 E(UM062X/Aug-CC-pVTZ) (Hartree): -153.11054626 Electronic state : 2-A Cartesian coordinates (Angs): C 0.780715 -0.210102 0.017597 C -0.615504 -0.544666 -0.160251 O -0.294561 0.759426 0.032298 H 1.269508 -0.337006 0.975979 H 1.425876 -0.152068 -0.849238 H -1.330163 -1.057729 0.470795 Rotational constants (GHz): 30.3969900 24.1135000 15.1987000 Vibrational harmonic frequencies (cm-1): 800.0125 864.1590 974.7776 1062.3127 1087.3735 1144.0084 1204.4795 1388.5612 1536.7946 3133.6020 3180.4181 3226.8927 Zero-point correction (Hartree): 0.044660 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------- epoxyl_ts1 2.942e+36 0.00 0.00 2.942e+36 100 Total 2.942e+36 100 epoxyl_ts1 ~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -152.85515183 E(CCSD/Aug-CC-pVTZ) (Hartree): -152.82555554 T1 diagnostic: 0.038799 E(MP2/Aug-CC-pVTZ) (Hartree): -152.80982664 E(MP3/Aug-CC-pVTZ) (Hartree): -152.81582299 E(PMP2/Aug-CC-pVTZ) (Hartree): -152.81382924 E(PMP3/Aug-CC-pVTZ) (Hartree): -152.81871786 E(PUHF/Aug-CC-pVTZ) (Hartree): -152.24869778 E(UHF/Aug-CC-pVTZ) (Hartree): -152.24362793 E(UM062X/Aug-CC-pVTZ) (Hartree): -153.07795156 Electronic state : 2-A Cartesian coordinates (Angs): C 0.947829 -0.033810 0.024888 C -0.292035 0.640461 -0.015043 O -0.747987 -0.566174 -0.046267 H 1.631619 -0.047684 -0.818294 H 1.210366 -0.625286 0.891471 H -0.792854 1.562455 0.237892 Rotational constants (GHz): 35.7066800 18.4850500 13.1744100 Vibrational harmonic frequencies (cm-1): i1263.9385 505.6003 843.0061 915.8293 1049.8979 1104.8706 1353.3445 1397.4185 1515.5799 3118.5187 3221.6017 3225.6915 Zero-point correction (Hartree): 0.041580 ################################################################################# 1-ONO2-1-epoxyl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------ 1-NO3-epoxyl 4.045e+39 0.00 0.00 4.045e+39 100 Total 4.045e+39 100 1-NO3-epoxyl ~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -432.22238859 E(CCSD/Aug-CC-pVTZ) (Hartree): -432.14733133 T1 diagnostic: 0.020479 E(MP2/Aug-CC-pVTZ) (Hartree): -432.15689289 E(MP3/Aug-CC-pVTZ) (Hartree): -432.13219407 E(PMP2/Aug-CC-pVTZ) (Hartree): -432.15872777 E(PMP3/Aug-CC-pVTZ) (Hartree): -432.13342418 E(PUHF/Aug-CC-pVTZ) (Hartree): -430.68373731 E(UHF/Aug-CC-pVTZ) (Hartree): -430.68122713 E(UM062X/Aug-CC-pVTZ) (Hartree): -432.80918504 Electronic state : 2-A Cartesian coordinates (Angs): C 2.308487 -0.434583 -0.073183 C 0.972510 -0.025136 -0.435112 O 1.605590 0.710233 0.497326 H 2.449806 -1.249628 0.625004 H 3.132954 -0.183294 -0.725160 O -0.136823 -0.766142 -0.121891 N -1.322105 0.023895 -0.020014 O -2.271414 -0.632152 0.241272 O -1.199103 1.191057 -0.205454 Rotational constants (GHz): 8.5067700 1.8607800 1.6151600 Vibrational harmonic frequencies (cm-1): 87.4691 92.0387 195.7715 382.8298 475.0965 600.7281 714.4064 802.2190 843.8494 884.1539 961.0973 1056.8239 1115.2602 1143.1978 1201.5048 1376.6758 1449.4099 1548.3668 1808.7556 3148.7919 3251.6877 Zero-point correction (Hartree): 0.052717 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------- 1-NO3-epoxyl_ts2 4.979e+39 0.00 0.00 4.979e+39 100 Total 4.979e+39 100 1-NO3-epoxyl_ts2 ~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -432.21787217 E(CCSD/Aug-CC-pVTZ) (Hartree): -432.13896523 T1 diagnostic: 0.030702 E(MP2/Aug-CC-pVTZ) (Hartree): -432.13848368 E(MP3/Aug-CC-pVTZ) (Hartree): -432.11319438 E(PMP2/Aug-CC-pVTZ) (Hartree): -432.15308878 E(PMP3/Aug-CC-pVTZ) (Hartree): -432.12386549 E(PUHF/Aug-CC-pVTZ) (Hartree): -430.67941876 E(UHF/Aug-CC-pVTZ) (Hartree): -430.66264686 E(UM062X/Aug-CC-pVTZ) (Hartree): -432.80329479 Electronic state : 2-A Cartesian coordinates (Angs): C 2.335555 -0.166425 -0.503613 C 0.953179 -0.007237 -0.144261 O 1.847199 0.327839 0.801965 H 2.804721 -1.140028 -0.439075 H 2.832653 0.579354 -1.108441 O -0.082628 -0.780408 -0.000218 N -1.448141 0.071884 -0.039260 O -2.368432 -0.636026 0.106660 O -1.300238 1.226027 -0.194709 Rotational constants (GHz): 8.4590400 1.6371100 1.4997000 Vibrational harmonic frequencies (cm-1): i537.4269 77.1789 92.9329 180.2733 444.3654 490.3178 558.5968 688.1617 749.4347 806.1532 983.8681 1019.4195 1082.6548 1105.8287 1209.3029 1393.0241 1485.1193 1608.8005 1888.0505 3145.0464 3242.8108 Zero-point correction (Hartree): 0.050692 ################################################################################# ethanal-2-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------- ethanal2OO.tm 5.671e+38 0.00 0.00 1.134e+39 85 ethanal2OO.tt 1.475e+39 1.32 1.32 1.588e+38 11.9 ethanal2OO.cp 3.524e+38 1.83 1.83 3.197e+37 2.4 ethanal2OO.ct 7.136e+38 2.60 2.60 8.919e+36 0.669 Total 1.334e+39 100 ethanal2OO.cp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52552681 Electronic state : 2-A Cartesian coordinates (Angs): C -0.056780 0.981644 0.072416 C 1.266083 0.251101 0.165415 O 1.435060 -0.878901 -0.176051 H 2.085579 0.865291 0.584364 O -1.075590 0.170778 -0.495736 H -0.364555 1.310278 1.066815 H 0.050249 1.850680 -0.578590 O -1.487855 -0.719717 0.359341 Rotational constants (GHz): 10.5703500 4.2359300 3.3739000 Vibrational harmonic frequencies (cm-1): 109.1083 167.3569 264.9703 485.3250 718.1061 789.3992 866.1404 1041.9230 1126.7416 1243.7389 1303.5975 1375.6164 1413.6768 1450.7308 1888.0454 2957.6744 3078.5771 3132.8902 Zero-point correction (Hartree): 0.053340 ethanal2OO.ct ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52400624 Electronic state : 2-A Cartesian coordinates (Angs): C -0.074565 0.737341 0.000156 C 1.390201 0.389609 -0.000228 O 1.824468 -0.722880 -0.000172 H 2.053679 1.274490 -0.000382 O -0.861328 -0.452933 0.000653 H -0.317208 1.328464 0.886090 H -0.317794 1.328108 -0.885845 O -2.127201 -0.160782 -0.000411 Rotational constants (GHz): 18.7537800 3.0302600 2.6520500 Vibrational harmonic frequencies (cm-1): 56.6298 167.2850 206.1015 451.4826 714.4756 718.8520 919.0828 1097.1550 1112.4777 1244.9727 1286.8234 1388.7344 1422.6401 1460.0715 1886.1445 2963.8914 3068.6379 3114.5975 Zero-point correction (Hartree): 0.053036 ethanal2OO.tm ~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -303.11791253 E(CCSD/Aug-CC-pVTZ) (Hartree): -303.07251341 T1 diagnostic: 0.025759 E(MP2/Aug-CC-pVTZ) (Hartree): -303.04604205 E(MP3/Aug-CC-pVTZ) (Hartree): -303.05784423 E(PMP2/Aug-CC-pVTZ) (Hartree): -303.04912890 E(PMP3/Aug-CC-pVTZ) (Hartree): -303.05968007 E(PUHF/Aug-CC-pVTZ) (Hartree): -302.04840270 E(UHF/Aug-CC-pVTZ) (Hartree): -302.04336620 E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52831966 Electronic state : 2-A Cartesian coordinates (Angs): C 0.009163 0.748014 0.165350 C -1.013239 -0.318926 -0.178118 O -2.171962 -0.184100 0.079670 H -0.611550 -1.218606 -0.676705 O 1.300308 0.392350 -0.336378 H -0.256659 1.693051 -0.304275 H 0.067120 0.867672 1.246793 O 1.724848 -0.697831 0.233057 Rotational constants (GHz): 17.1573900 3.0019300 2.7054400 Vibrational harmonic frequencies (cm-1): 66.9746 152.9806 303.1652 453.8482 595.8016 751.5248 1003.8045 1044.6451 1122.4301 1241.1532 1280.4131 1345.2746 1410.2493 1456.1298 1877.5417 2988.3897 3099.4227 3164.6138 Zero-point correction (Hartree): 0.053214 ethanal2OO.tt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52578198 Electronic state : 2-A Cartesian coordinates (Angs): C 0.020608 -0.449356 0.000077 C -1.256216 0.357794 0.000463 O -2.332225 -0.164436 -0.000284 H -1.133385 1.455270 0.000239 O 1.120721 0.470366 -0.000158 H 0.076930 -1.075448 0.890464 H 0.076476 -1.075392 -0.890377 O 2.260706 -0.150312 -0.000003 Rotational constants (GHz): 35.2599700 2.3987100 2.2782800 Vibrational harmonic frequencies (cm-1): 47.3129 64.2230 234.0806 466.5048 557.7782 722.9066 1032.7690 1096.8005 1097.3363 1228.9026 1292.5327 1340.6310 1427.1078 1460.0844 1879.1729 2986.6609 3088.3368 3144.7418 Zero-point correction (Hartree): 0.052780 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------- TS.ethanal2OO.1-4Hshift 1.249e+38 0.00 0.00 1.249e+38 100 Total 1.249e+38 100 TS.ethanal2OO.1-4Hshift ~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -303.07854368 E(CCSD/Aug-CC-pVTZ) (Hartree): -303.02615171 T1 diagnostic: 0.030674 E(MP2/Aug-CC-pVTZ) (Hartree): -303.00687718 E(MP3/Aug-CC-pVTZ) (Hartree): -303.00917067 E(PMP2/Aug-CC-pVTZ) (Hartree): -303.01497768 E(PMP3/Aug-CC-pVTZ) (Hartree): -303.01407741 E(PUHF/Aug-CC-pVTZ) (Hartree): -301.97834761 E(UHF/Aug-CC-pVTZ) (Hartree): -301.96711448 E(UM062X/Aug-CC-pVTZ) (Hartree): -303.48752274 Electronic state : 2-A Cartesian coordinates (Angs): H -0.071768 -1.119485 -0.060880 O -1.350498 -0.900182 0.156254 O -1.286520 0.392393 -0.327290 C -0.116381 0.928760 0.201916 C 0.897056 -0.230051 -0.039411 O 2.064115 -0.239659 -0.065396 H 0.134059 1.854328 -0.310611 H -0.163121 1.052492 1.287913 Rotational constants (GHz): 13.4505700 3.6600800 3.0294700 Vibrational harmonic frequencies (cm-1): i1982.0324 198.7765 384.5032 401.8722 546.8278 699.7701 791.6804 884.2843 1017.6103 1108.1392 1162.4255 1238.6228 1276.8093 1461.8226 1824.4427 2012.2606 3055.3891 3166.9668 Zero-point correction (Hartree): 0.048371 ################################################################################# 2-OOH-ethyl-1-oxo ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------- ethyl2OOH1oxo.cpm 2.772e+38 0.00 0.00 5.545e+38 51.4 ethyl2OOH1oxo.tpm 4.533e+38 0.43 0.43 4.411e+38 40.9 ethyl2OOH1oxo.tmm 6.557e+38 1.88 1.88 5.437e+37 5.04 ethyl2OOH1oxo.cmm 6.290e+38 2.61 2.61 1.535e+37 1.42 ethyl2OOH1oxo.ttp 7.694e+38 3.03 3.03 9.216e+36 0.855 ethyl2OOH1oxo.ctm 6.898e+38 3.48 3.48 3.871e+36 0.359 Total 1.078e+39 100 ethyl2OOH1oxo.cmm ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52138211 Electronic state : 2-A Cartesian coordinates (Angs): C -0.004400 1.002282 0.166748 C -1.344598 0.278656 0.253054 O -1.624640 -0.771910 -0.176493 O 0.988531 0.312713 -0.539431 H -0.173041 1.930748 -0.379387 H 0.309846 1.236632 1.185647 O 1.344527 -0.814493 0.253349 H 2.289848 -0.663483 0.375527 Rotational constants (GHz): 10.2559800 4.1162300 3.2780800 Vibrational harmonic frequencies (cm-1): 110.7851 167.5921 190.7576 266.5050 441.8475 702.3221 804.2646 888.2347 992.8038 1114.3500 1295.5806 1342.9176 1412.1511 1428.8110 2005.2696 3077.1368 3137.8583 3827.8538 Zero-point correction (Hartree): 0.052870 ethyl2OOH1oxo.cpm ~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -303.11610056 E(CCSD/Aug-CC-pVTZ) (Hartree): -303.06905506 T1 diagnostic: 0.017927 E(MP2/Aug-CC-pVTZ) (Hartree): -303.05466518 E(MP3/Aug-CC-pVTZ) (Hartree): -303.05870331 E(PMP2/Aug-CC-pVTZ) (Hartree): -303.05697696 E(PMP3/Aug-CC-pVTZ) (Hartree): -303.05997991 E(PUHF/Aug-CC-pVTZ) (Hartree): -302.03143701 E(UHF/Aug-CC-pVTZ) (Hartree): -302.02772797 E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52615002 Electronic state : 2-A Cartesian coordinates (Angs): C -0.039670 1.049653 0.163523 C 1.311624 0.340105 0.182813 O 1.522030 -0.761886 -0.160197 O -1.032941 0.316634 -0.495462 H -0.309332 1.260388 1.201079 H 0.068749 1.986593 -0.381535 O -1.323765 -0.818270 0.301221 H -0.713736 -1.477356 -0.062057 Rotational constants (GHz): 9.7113300 4.5321100 3.4290900 Vibrational harmonic frequencies (cm-1): 156.3167 214.4312 279.4166 388.5524 441.6898 706.1352 804.1695 903.6520 994.4801 1118.9379 1286.7223 1338.8823 1431.0891 1432.5582 1983.3955 3076.0962 3146.3064 3772.1053 Zero-point correction (Hartree): 0.053480 ethyl2OOH1oxo.ctm ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.51989284 Electronic state : 2-A Cartesian coordinates (Angs): C 0.003020 0.735334 0.012783 C 1.484783 0.456240 0.022811 O 2.042097 -0.572298 -0.000720 O -0.711238 -0.476225 -0.044070 H -0.233528 1.301590 0.917534 H -0.212201 1.362559 -0.855665 O -2.088789 -0.110623 -0.079571 H -2.417646 -0.540426 0.719459 Rotational constants (GHz): 20.9855700 2.8209100 2.5421000 Vibrational harmonic frequencies (cm-1): 91.8205 187.2304 208.6007 230.9248 393.5367 657.5852 880.2449 915.4102 1025.7285 1104.5275 1247.0419 1347.2893 1405.1127 1474.9110 1999.5103 3060.5550 3103.0136 3829.3583 Zero-point correction (Hartree): 0.052768 ethyl2OOH1oxo.tmm ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52222927 Electronic state : 2-A Cartesian coordinates (Angs): C -0.053315 0.713019 0.247038 C -1.109048 -0.249585 -0.298688 O -2.222293 -0.317856 0.058762 O 1.204387 0.524047 -0.324077 H -0.358577 1.723953 -0.028401 H -0.028648 0.606327 1.335172 O 1.632763 -0.774166 0.071423 H 2.442550 -0.567085 0.554259 Rotational constants (GHz): 15.9252300 2.9482900 2.6345000 Vibrational harmonic frequencies (cm-1): 98.5863 182.2646 192.5594 321.5255 422.7886 577.2211 845.5433 869.0492 981.3014 1145.3023 1271.3066 1326.1630 1409.8288 1432.5017 1991.4699 3051.9048 3128.6870 3824.3844 Zero-point correction (Hartree): 0.052563 ethyl2OOH1oxo.tpm ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52481524 Electronic state : 2-A Cartesian coordinates (Angs): C 0.040983 0.747136 0.218952 C 1.073224 -0.287847 -0.232083 O 2.212688 -0.301594 0.032922 O -1.217671 0.514911 -0.335570 H 0.009453 0.730661 1.311267 H 0.360361 1.726619 -0.140474 O -1.697212 -0.697158 0.222432 H -1.437499 -1.342281 -0.450283 Rotational constants (GHz): 15.6764400 2.9748500 2.6496700 Vibrational harmonic frequencies (cm-1): 111.3793 188.9732 291.2808 344.0633 420.1172 582.6900 836.5767 871.0220 981.8655 1142.3535 1267.3906 1325.6970 1413.7170 1430.3157 1999.8568 3060.3552 3132.6922 3787.1190 Zero-point correction (Hartree): 0.052825 ethyl2OOH1oxo.ttp ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.52014420 Electronic state : 2-A Cartesian coordinates (Angs): C -0.053642 0.394822 0.003703 C -1.359898 -0.369727 -0.012933 O -2.436634 0.090028 0.020924 O 0.984537 -0.553180 -0.032210 H -0.022738 1.045167 -0.874725 H -0.016215 0.999383 0.914689 O 2.188439 0.200809 -0.077719 H 2.629456 -0.096381 0.727463 Rotational constants (GHz): 37.4576100 2.3135600 2.2219900 Vibrational harmonic frequencies (cm-1): 100.0640 145.6850 175.7738 223.8665 450.9491 500.8478 846.6214 921.4755 1037.2839 1154.2155 1215.5369 1330.1015 1413.3632 1474.3735 1997.4508 3042.5019 3099.6173 3829.1539 Zero-point correction (Hartree): 0.052304 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- TS.ethyl2OOH1oxo.CO+OH+HCHO.cmp 9.346e+38 0.00 0.00 1.869e+39 58.2 TS.ethyl2OOH1oxo.CO+OH+HCHO.tmp 1.139e+39 0.31 0.31 1.344e+39 41.8 Total 3.213e+39 100 TS.ethyl2OOH1oxo.CO+OH+HCHO.cmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -303.09500182 E(CCSD/Aug-CC-pVTZ) (Hartree): -303.04768645 T1 diagnostic: 0.020308 E(MP2/Aug-CC-pVTZ) (Hartree): -303.02792309 E(MP3/Aug-CC-pVTZ) (Hartree): -303.03396644 E(PMP2/Aug-CC-pVTZ) (Hartree): -303.03300204 E(PMP3/Aug-CC-pVTZ) (Hartree): -303.03737881 E(PUHF/Aug-CC-pVTZ) (Hartree): -302.01823710 E(UHF/Aug-CC-pVTZ) (Hartree): -302.01164241 E(UM062X/Aug-CC-pVTZ) (Hartree): -303.50565987 Electronic state : 2-A Cartesian coordinates (Angs): C 0.423889 1.141538 0.177314 C -1.630318 0.438032 0.175752 O -1.634387 -0.653019 -0.160102 O 1.089694 0.194736 -0.520853 H 0.360355 2.061444 -0.387420 H 0.610062 1.171633 1.243327 O 1.264966 -0.944657 0.303873 H 0.505976 -1.486982 0.042349 Rotational constants (GHz): 8.9990200 3.8645900 2.9796800 Vibrational harmonic frequencies (cm-1): i348.0370 101.6974 137.9459 206.8712 309.7372 361.3916 490.2977 593.0945 931.9744 969.9636 1195.9703 1230.5430 1425.6660 1453.7788 2072.3243 3136.4113 3268.7316 3775.8474 Zero-point correction (Hartree): 0.049350 TS.ethyl2OOH1oxo.CO+OH+HCHO.tmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -303.50523631 Electronic state : 2-A Cartesian coordinates (Angs): C 0.242884 0.929539 0.249220 C -1.292404 -0.500564 -0.160330 O -2.351447 -0.124022 0.018708 O 1.300377 0.423113 -0.420961 H -0.110182 1.840556 -0.216611 H 0.276488 0.853032 1.330056 O 1.691561 -0.783406 0.210148 H 1.006892 -1.392931 -0.109939 Rotational constants (GHz): 13.0255600 2.6667600 2.3450000 Vibrational harmonic frequencies (cm-1): i350.0399 83.3815 128.7307 254.0395 302.5460 383.0686 506.5266 584.2215 934.8155 981.9874 1191.1351 1234.9510 1438.2941 1455.4384 2100.1746 3121.5024 3254.4338 3739.6006 Zero-point correction (Hartree): 0.049424 ################################################################################# HOOCH2C(O)OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------- HOOCH2COOO.tcpm 7.375e+39 0.00 0.00 1.475e+40 73.3 HOOCH2COOO.ccpm 1.059e+40 0.97 0.97 4.119e+39 20.5 HOOCH2COOO.cpmp 1.525e+40 2.59 2.59 3.823e+38 1.9 HOOCH2COOO.tppp 1.585e+40 2.86 2.86 2.522e+38 1.25 HOOCH2COOO.tcpp 1.561e+40 2.87 2.87 2.453e+38 1.22 HOOCH2COOO.cpmm 3.503e+40 4.00 4.00 8.132e+37 0.404 HOOCH2COOO.tctp 2.605e+40 3.85 3.85 7.775e+37 0.386 HOOCH2COOO.ccpp 2.522e+40 3.86 3.86 7.468e+37 0.371 HOOCH2COOO.tpmp 1.880e+40 3.89 3.89 5.237e+37 0.26 HOOCH2COOO.cctp 6.363e+40 4.70 4.70 4.526e+37 0.225 HOOCH2COOO.tpmm 2.307e+40 4.36 4.36 2.949e+37 0.147 HOOCH2COOO.cptm 6.352e+40 5.84 5.84 6.662e+36 0.0331 HOOCH2COOO.tptm 1.064e+40 5.00 5.00 4.550e+36 0.0226 HOOCH2COOO.tptp 3.149e+40 6.17 6.17 1.889e+36 0.00939 Total 2.012e+40 100 HOOCH2COOO.ccpm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90820831 Electronic state : 2-A Cartesian coordinates (Angs): C -0.438888 0.048499 -0.135604 C 0.672821 -0.970005 -0.056636 O -0.360048 1.193792 -0.402863 O -1.655283 -0.596714 0.182959 O -2.687626 0.204837 0.163855 O 1.891125 -0.405748 -0.431800 H 0.708412 -1.383000 0.954895 H 0.471412 -1.779443 -0.760020 O 2.254228 0.522239 0.578776 H 1.877418 1.344232 0.231152 Rotational constants (GHz): 7.4215900 1.5522900 1.3798800 Vibrational harmonic frequencies (cm-1): 70.7648 133.8570 166.9024 245.0529 344.1271 394.7509 427.0722 509.3210 554.0785 735.9712 903.6877 959.1876 1051.4453 1091.6784 1156.4549 1212.8855 1289.7886 1405.9197 1435.9496 1445.5504 1951.0629 3069.7500 3128.0811 3778.3516 Zero-point correction (Hartree): 0.062562 HOOCH2COOO.ccpp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90297890 Electronic state : 2-A Cartesian coordinates (Angs): C -0.463779 0.100016 -0.192999 C 0.677710 -0.892512 -0.235550 O -0.476824 1.238983 -0.471836 O -1.614539 -0.615453 0.247164 O -2.697394 0.112706 0.268599 O 1.898635 -0.267900 -0.479046 H 0.688713 -1.472950 0.689447 H 0.510117 -1.571489 -1.074052 O 2.199552 0.493616 0.685831 H 3.042143 0.103805 0.950195 Rotational constants (GHz): 7.1525500 1.5073100 1.3848400 Vibrational harmonic frequencies (cm-1): 56.3415 113.9642 143.3868 185.7065 237.9760 341.1750 397.9075 514.2073 545.7002 724.6593 887.6537 955.6251 1050.8895 1067.4622 1158.5972 1223.7661 1297.5462 1396.6601 1434.1963 1448.2320 1981.3172 3071.8664 3124.1472 3827.5766 Zero-point correction (Hartree): 0.061936 HOOCH2COOO.cctp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90115308 Electronic state : 2-A Cartesian coordinates (Angs): C 0.613073 0.228460 -0.001020 C -0.689788 -0.521066 0.006730 O 0.817626 1.384264 -0.000488 O 1.644821 -0.752020 -0.000817 O 2.842291 -0.234439 0.013667 O -1.716353 0.428363 -0.045973 H -0.721316 -1.192460 -0.856023 H -0.743379 -1.128147 0.915447 O -2.921762 -0.327757 -0.060746 H -3.407997 0.088960 0.661180 Rotational constants (GHz): 9.3789300 1.2900400 1.1448500 Vibrational harmonic frequencies (cm-1): 60.9882 79.2748 120.6782 127.6103 161.0893 336.3482 384.2260 441.3700 549.3797 744.1044 888.9984 1025.2010 1031.4694 1093.8597 1173.0191 1227.4199 1245.6480 1408.3445 1429.8781 1493.0917 1975.4076 3052.4501 3092.5048 3833.8617 Zero-point correction (Hartree): 0.061456 HOOCH2COOO.cpmm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90277313 Electronic state : 2-A Cartesian coordinates (Angs): C -0.542698 0.586561 0.000773 C 0.861140 0.893060 -0.479644 O -1.260631 1.323060 0.575568 O -0.916553 -0.714456 -0.397366 O -2.120178 -1.036206 -0.005403 O 1.691515 -0.229434 -0.547393 H 0.798251 1.270816 -1.502111 H 1.263482 1.668949 0.172756 O 1.771097 -0.743466 0.777185 H 2.705617 -0.613474 0.981850 Rotational constants (GHz): 4.6040600 1.9680900 1.6295500 Vibrational harmonic frequencies (cm-1): 45.8815 88.5568 149.3941 183.4146 234.1663 359.9482 412.7067 530.6342 573.5381 694.8703 846.9222 953.9701 1049.6190 1143.3326 1172.2382 1218.1861 1304.0385 1375.8204 1416.5230 1456.5934 1949.4687 3079.6368 3134.1955 3823.7500 Zero-point correction (Hartree): 0.061960 HOOCH2COOO.cpmp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90542407 Electronic state : 2-A Cartesian coordinates (Angs): C -0.583555 0.613922 0.029745 C 0.852195 1.025201 -0.220809 O -1.458172 1.307146 0.401430 O -0.766486 -0.765107 -0.270166 O -1.998456 -1.162048 -0.094961 O 1.716395 -0.024125 -0.537160 H 0.857584 1.691124 -1.085174 H 1.192394 1.580102 0.654982 O 1.879921 -0.796529 0.643465 H 1.352566 -1.580656 0.435718 Rotational constants (GHz): 4.5531500 2.0613800 1.5736400 Vibrational harmonic frequencies (cm-1): 53.1977 122.0489 179.6264 240.1409 344.9120 360.3515 399.1195 542.7392 572.9307 665.1378 830.5711 955.4476 1050.0704 1133.9234 1175.4661 1218.5350 1299.5542 1385.7345 1424.9913 1448.5512 1959.1184 3082.8470 3134.9518 3795.1466 Zero-point correction (Hartree): 0.062365 HOOCH2COOO.cptm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.89960935 Electronic state : 2-A Cartesian coordinates (Angs): C 0.712734 0.535186 0.022564 C -0.774551 0.687347 0.226822 O 1.488943 1.405377 -0.141151 O 1.080820 -0.824617 0.130192 O 2.363875 -1.015360 -0.024971 O -1.434712 -0.437230 -0.295675 H -0.956758 0.783086 1.302248 H -1.087980 1.603749 -0.272764 O -2.816123 -0.215703 -0.039025 H -3.046785 -1.021767 0.439227 Rotational constants (GHz): 6.2625900 1.5202600 1.2510900 Vibrational harmonic frequencies (cm-1): 41.6099 80.1211 125.0046 186.3925 188.1176 335.4199 397.2227 444.9901 594.4139 722.8212 841.4532 1026.6557 1043.3159 1150.7041 1176.2093 1212.8948 1258.5011 1386.0123 1422.0292 1500.6077 1953.3747 3050.9713 3125.2849 3827.5406 Zero-point correction (Hartree): 0.061719 HOOCH2COOO.cptp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.89946131 Electronic state : 2-A Cartesian coordinates (Angs): C 0.714633 0.534421 0.011022 C -0.776588 0.695178 0.181460 O 1.489369 1.408346 -0.139567 O 1.083885 -0.823205 0.114550 O 2.370684 -1.007921 -0.017228 O -1.433320 -0.481558 -0.216496 H -0.969810 0.900335 1.238196 H -1.086786 1.555039 -0.412099 O -2.804202 -0.272140 0.104995 H -3.223006 -0.421147 -0.751023 Rotational constants (GHz): 6.2821300 1.5192511 1.2482693 HOOCH2COOO.tcpm ~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -453.31333806 E(CCSD/Aug-CC-pVTZ) (Hartree): -453.24536551 T1 diagnostic: 0.022336 E(MP2/Aug-CC-pVTZ) (Hartree): -453.22438865 E(MP3/Aug-CC-pVTZ) (Hartree): -453.22868337 E(PMP2/Aug-CC-pVTZ) (Hartree): -453.22745314 E(PMP3/Aug-CC-pVTZ) (Hartree): -453.23054333 E(PUHF/Aug-CC-pVTZ) (Hartree): -451.74439388 E(UHF/Aug-CC-pVTZ) (Hartree): -451.73955868 E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90995156 Electronic state : 2-A Cartesian coordinates (Angs): C -0.434574 0.479489 -0.121064 C 0.295803 -0.844321 -0.194258 O 0.033404 1.558223 -0.235708 O -1.823760 0.409858 0.126943 O -2.263564 -0.818026 0.207242 O 1.637962 -0.623303 -0.505871 H 0.179291 -1.382780 0.747913 H -0.117186 -1.454679 -0.996664 O 2.242480 -0.014132 0.624337 H 2.158343 0.925496 0.405138 Rotational constants (GHz): 5.6692500 1.7981200 1.4812100 Vibrational harmonic frequencies (cm-1): 95.2390 138.9157 186.5555 257.7049 326.3675 416.1653 467.4205 528.7370 583.7803 640.6728 845.9245 961.5545 1051.5804 1122.2088 1157.7281 1254.9681 1290.6488 1396.3749 1431.1921 1439.5442 1940.8754 3088.2620 3145.8946 3779.9350 Zero-point correction (Hartree): 0.062760 HOOCH2COOO.tcpp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90473207 Electronic state : 2-A Cartesian coordinates (Angs): C 0.472832 0.517861 0.112381 C -0.324527 -0.758069 0.302958 O 0.102053 1.629788 0.198544 O 1.847481 0.320686 -0.204818 O 2.199316 -0.935856 -0.194333 O -1.661420 -0.458228 0.564844 H -0.212560 -1.402937 -0.568900 H 0.050082 -1.290595 1.177178 O -2.213875 0.036325 -0.650563 H -2.915800 -0.606936 -0.809700 Rotational constants (GHz): 5.4381000 1.7758400 1.4745200 Vibrational harmonic frequencies (cm-1): 84.3838 120.6493 152.6000 190.4612 256.6301 322.1944 472.6664 525.1601 571.0835 628.5022 835.7872 956.8811 1050.2892 1096.8333 1156.1535 1262.7403 1295.8295 1392.1341 1427.1180 1436.7158 1970.6872 3090.4837 3142.8390 3826.1589 Zero-point correction (Hartree): 0.062114 HOOCH2COOO.tctp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90284449 Electronic state : 2-A Cartesian coordinates (Angs): C 0.702174 0.565973 -0.000215 C -0.447360 -0.405768 -0.004446 O 0.670892 1.742224 0.004206 O 1.987406 -0.041879 0.003742 O 1.943892 -1.345692 0.011842 O -1.610740 0.376599 -0.030397 H -0.382257 -1.053018 -0.881515 H -0.400532 -1.036944 0.885881 O -2.682711 -0.557897 -0.070864 H -3.216002 -0.258107 0.675365 Rotational constants (GHz): 5.3239700 1.6383200 1.2660500 Vibrational harmonic frequencies (cm-1): 96.0032 113.1955 136.2946 165.7850 175.0362 310.4305 416.4209 536.3537 580.4960 595.2558 863.9530 1023.3578 1036.6814 1112.8240 1170.2237 1244.9712 1260.7230 1401.3513 1426.2864 1482.4521 1963.4000 3069.9114 3110.6509 3832.1901 Zero-point correction (Hartree): 0.061794 HOOCH2COOO.tpmm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90237641 Electronic state : 2-A Cartesian coordinates (Angs): C 0.670558 0.629477 0.108002 C -0.494644 0.211773 0.987690 O 1.032903 1.731849 -0.105467 O 1.375614 -0.416048 -0.530044 O 1.177154 -1.583964 0.023433 O -1.400081 -0.613521 0.305726 H -0.139790 -0.378545 1.830885 H -0.964043 1.133604 1.331120 O -1.833990 0.121791 -0.832352 H -2.764445 0.276584 -0.626532 Rotational constants (GHz): 3.6493400 2.4515200 1.8348200 Vibrational harmonic frequencies (cm-1): 61.0197 109.2396 146.2476 169.2264 227.3935 373.9485 456.7615 500.4075 587.6378 695.5717 797.2256 953.6011 1052.5292 1133.5196 1170.0171 1248.8008 1314.1862 1377.3973 1412.6950 1461.6369 1947.4390 3092.1820 3157.5461 3823.9497 Zero-point correction (Hartree): 0.062126 HOOCH2COOO.tpmp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90319254 Electronic state : 2-A Cartesian coordinates (Angs): C -0.718560 -0.593928 0.082667 C 0.482920 -0.370318 0.982880 O -1.228630 -1.623508 -0.180340 O -1.255262 0.567870 -0.530557 O -0.982511 1.664188 0.129306 O 1.451317 0.443036 0.384582 H 0.185895 0.146685 1.894072 H 0.878205 -1.359004 1.215521 O 1.838896 -0.236039 -0.808479 H 1.759266 0.473405 -1.458973 Rotational constants (GHz): 3.5937500 2.4973300 1.8779000 Vibrational harmonic frequencies (cm-1): 61.4170 119.1389 141.3482 214.7605 234.2299 360.6142 449.3643 503.4882 587.4550 688.6152 785.3136 955.3035 1054.7240 1137.2304 1159.0276 1246.6076 1302.9473 1386.7286 1424.7937 1461.9014 1953.2703 3095.8396 3157.8408 3823.6172 Zero-point correction (Hartree): 0.062207 HOOCH2COOO.tppp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90473191 Electronic state : 2-A Cartesian coordinates (Angs): C -0.472643 -0.517945 0.112260 C 0.324675 0.757863 0.302974 O -0.102318 -1.629986 0.198585 O -1.847426 -0.320493 -0.205212 O -2.199347 0.935970 -0.193999 O 1.661544 0.458315 0.564813 H 0.212067 1.403340 -0.568359 H -0.050080 1.290031 1.177467 O 2.214253 -0.036681 -0.650158 H 2.912171 0.610123 -0.812748 Rotational constants (GHz): 5.4374800 1.7757900 1.4744100 Vibrational harmonic frequencies (cm-1): 84.3416 120.3956 152.3880 186.7543 256.6253 322.0769 472.6443 525.2965 570.9555 628.4865 835.7668 957.0334 1050.2830 1096.4812 1156.4281 1262.8986 1295.9284 1392.2680 1427.1317 1436.8618 1970.8405 3090.1942 3142.1364 3825.5333 Zero-point correction (Hartree): 0.062102 HOOCH2COOO.tptm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90171996 Electronic state : 2-A Cartesian coordinates (Angs): C -1.097083 -0.310516 0.042466 C 0.215567 -0.980023 0.397633 O -2.150452 -0.828294 -0.067417 O -1.066730 1.094529 -0.191686 O 0.039173 1.671944 0.176015 O 1.211321 -0.688557 -0.554457 H 0.535092 -0.667595 1.390878 H 0.012118 -2.050215 0.398511 O 2.303295 -0.052018 0.080991 H 2.049028 0.880225 0.022445 Rotational constants (GHz): 4.5632400 2.1960000 1.5763300 Vibrational harmonic frequencies (cm-1): 78.5535 141.4169 151.4384 235.1356 313.2605 395.3307 442.8172 502.0339 588.9872 674.4197 780.0392 965.0331 1046.3538 1133.9242 1159.0449 1274.5500 1297.8459 1374.7029 1433.7165 1466.3765 1949.1316 3095.0110 3151.9534 3784.5021 Zero-point correction (Hartree): 0.062503 HOOCH2COOO.tptp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.89946529 Electronic state : 2-A Cartesian coordinates (Angs): C -0.962945 -0.535517 0.050139 C 0.464444 -0.527796 0.553379 O -1.644932 -1.482138 -0.128028 O -1.532461 0.723427 -0.238902 O -0.815307 1.734660 0.175519 O 1.256415 -0.031777 -0.501123 H 0.553858 0.113665 1.430616 H 0.722735 -1.557525 0.798155 O 2.568129 0.098986 0.027008 H 3.059663 -0.521528 -0.525669 Rotational constants (GHz): 4.4488700 1.9555800 1.4550600 Vibrational harmonic frequencies (cm-1): 61.9533 94.8092 151.9879 183.5042 190.1078 345.1393 400.4346 515.0284 602.4572 680.5364 827.9338 1024.8596 1044.5942 1137.8392 1172.1135 1241.0424 1272.0350 1394.6851 1418.6324 1504.0602 1947.6937 3082.4428 3140.8302 3824.7627 Zero-point correction (Hartree): 0.062102 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- TS.HOOCH2COOO.OOCH2COOOH.c 2.275e+39 0.00 0.00 4.550e+39 97.4 TS.HOOCH2COOO.OOCH2COOOH.a 3.589e+39 2.42 2.42 1.200e+38 2.57 Total 4.670e+39 100 TS.HOOCH2COOO.OOCH2COOOH.a ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.86981042 Electronic state : 2-A Cartesian coordinates (Angs): O 1.681472 -0.030060 0.720621 H 1.241804 0.949228 0.302805 O 0.458338 1.546155 -0.415101 O -0.763850 1.182348 0.054544 C -1.034450 -0.169298 0.009895 C 0.038480 -1.212630 -0.295980 O 1.394372 -0.821496 -0.342410 O -2.143874 -0.506422 0.259427 H -0.096898 -1.978837 0.469110 H -0.180747 -1.643024 -1.272049 Rotational constants (GHz): 4.2818700 2.6044700 1.8178400 Vibrational harmonic frequencies (cm-1): i2759.3771 61.3616 191.6523 310.9987 327.8895 438.5296 516.7930 570.2173 692.3509 708.0629 792.6771 990.1020 1047.3322 1130.9215 1154.5846 1212.7143 1247.4929 1303.7181 1382.6367 1452.5283 1511.6020 1903.6566 3087.1887 3149.9753 Zero-point correction (Hartree): 0.057376 TS.HOOCH2COOO.OOCH2COOOH.c ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -453.27677996 E(CCSD/Aug-CC-pVTZ) (Hartree): -453.20026368 T1 diagnostic: 0.037265 E(MP2/Aug-CC-pVTZ) (Hartree): -453.17959788 E(MP3/Aug-CC-pVTZ) (Hartree): -453.17673922 E(PMP2/Aug-CC-pVTZ) (Hartree): -453.18729860 E(PMP3/Aug-CC-pVTZ) (Hartree): -453.18131415 E(PUHF/Aug-CC-pVTZ) (Hartree): -451.67497428 E(UHF/Aug-CC-pVTZ) (Hartree): -451.66400261 E(UM062X/Aug-CC-pVTZ) (Hartree): -453.87358782 Electronic state : 2-A Cartesian coordinates (Angs): O -2.000533 -0.074529 -0.108514 H -1.365859 0.842218 0.130672 O -0.408881 1.571232 0.359138 O 0.651471 1.111073 -0.353979 C 1.080822 -0.151753 0.049010 C -0.031769 -1.071608 0.518964 O -1.060870 -0.986354 -0.463174 O 2.211690 -0.446418 -0.126155 H 0.348046 -2.089174 0.500252 H -0.419517 -0.812913 1.502710 Rotational constants (GHz): 4.5306800 2.5321600 1.7805300 Vibrational harmonic frequencies (cm-1): i2728.1743 93.4438 231.5698 296.9030 342.3543 432.0343 529.6895 594.7271 678.0370 731.2414 800.3545 840.2086 977.9633 1051.6610 1158.5848 1161.7509 1189.2766 1294.0627 1356.6984 1466.3524 1690.3459 1935.5428 3110.3387 3185.2330 Zero-point correction (Hartree): 0.057292 ################################################################################# OOCH2C(O)OOH (reverse) ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------- OOCH2COOOH.ccpc 2.462e+40 0.00 0.00 4.923e+40 46.2 OOCH2COOOH.cpmc 2.000e+40 0.33 0.33 2.305e+40 21.6 OOCH2COOOH.cctc 4.203e+40 0.92 0.92 1.768e+40 16.6 OOCH2COOOH.cptc 5.236e+40 1.09 1.09 1.657e+40 15.5 OOCH2COOOH.tcpp 1.481e+40 4.25 4.25 2.273e+37 0.0213 OOCH2COOOH.tcpm 1.585e+40 4.35 4.35 2.040e+37 0.0191 OOCH2COOOH.tctp 2.928e+40 5.05 5.05 1.168e+37 0.011 OOCH2COOOH.tpmp 1.680e+40 4.94 4.94 8.061e+36 0.00756 OOCH2COOOH.tptp 2.358e+40 5.67 5.67 3.298e+36 0.00309 OOCH2COOOH.tppp 8.494e+39 5.31 5.31 2.151e+36 0.00202 OOCH2COOOH.tpmm 2.523e+40 6.52 6.52 8.320e+35 0.000781 OOCH2COOOH.tptm 4.198e+40 6.98 6.98 6.368e+35 0.000597 Total 1.066e+41 100 OOCH2COOOH.ccpc ~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -453.32277922 E(CCSD/Aug-CC-pVTZ) (Hartree): -453.25446962 T1 diagnostic: 0.023736 E(MP2/Aug-CC-pVTZ) (Hartree): -453.23403539 E(MP3/Aug-CC-pVTZ) (Hartree): -453.23666417 E(PMP2/Aug-CC-pVTZ) (Hartree): -453.23698910 E(PMP3/Aug-CC-pVTZ) (Hartree): -453.23841461 E(PUHF/Aug-CC-pVTZ) (Hartree): -451.75319136 E(UHF/Aug-CC-pVTZ) (Hartree): -451.74833194 E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91934001 Electronic state : 2-A Cartesian coordinates (Angs): C -0.392768 0.009284 -0.151616 C 0.809328 -0.909948 -0.192308 O -0.417516 1.175036 -0.411375 O -1.473111 -0.695061 0.209682 O -2.640106 0.098937 0.214206 O 1.997424 -0.155168 -0.393691 H 0.884598 -1.476685 0.733575 H 0.722412 -1.585895 -1.041200 O 2.306280 0.511847 0.680037 H -2.290124 0.981834 -0.019707 Rotational constants (GHz): 7.6068500 1.5285300 1.3871200 Vibrational harmonic frequencies (cm-1): 32.1565 102.9105 183.0171 229.9065 351.5706 374.0679 412.9933 546.7276 614.7159 742.4525 980.6059 993.8376 1038.4440 1085.2477 1236.3441 1251.7694 1306.3954 1411.5170 1461.2048 1512.2507 1879.3841 3108.3770 3167.7574 3613.9396 Zero-point correction (Hartree): 0.062963 OOCH2COOOH.cctc ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91759154 Electronic state : 2-A Cartesian coordinates (Angs): C 0.515198 0.122920 0.031604 C -0.811330 -0.590615 0.094262 O 0.703615 1.303142 0.057876 O 1.499424 -0.783270 -0.038979 O 2.772389 -0.174738 -0.038249 O -1.837507 0.379808 -0.121613 H -0.873938 -1.363530 -0.669788 H -0.943112 -1.038970 1.078836 O -3.007078 -0.170986 -0.001997 H 2.547090 0.777019 -0.020553 Rotational constants (GHz): 10.0709500 1.3063200 1.1674400 Vibrational harmonic frequencies (cm-1): 37.4086 60.0197 160.2024 197.5976 353.2517 384.6176 404.0099 465.9661 610.4649 778.3897 980.4139 1009.1321 1033.7032 1100.8653 1233.9830 1260.4183 1286.1809 1424.1187 1471.4926 1518.4950 1878.4426 3097.3516 3153.8099 3615.6265 Zero-point correction (Hartree): 0.062686 OOCH2COOOH.cpmc ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91892573 Electronic state : 2-A Cartesian coordinates (Angs): C -0.496031 0.544613 -0.000529 C 0.943713 0.937800 -0.241092 O -1.339238 1.320231 0.356835 O -0.733954 -0.738757 -0.259621 O -2.089365 -1.067111 -0.052405 O 1.807655 -0.171952 -0.468976 H 0.985837 1.551861 -1.139086 H 1.292630 1.504727 0.619134 O 2.042987 -0.809666 0.640856 H -2.469241 -0.213034 0.236165 Rotational constants (GHz): 5.0452900 1.9115800 1.5167800 Vibrational harmonic frequencies (cm-1): 42.6076 94.6615 204.0355 213.7254 366.6323 386.3763 424.2780 572.8057 625.7377 685.0453 949.1320 999.6450 1068.2924 1076.3174 1236.3076 1301.0185 1341.5906 1375.2673 1458.4752 1516.1890 1851.7347 3111.8525 3172.3456 3610.0509 Zero-point correction (Hartree): 0.063069 OOCH2COOOH.cptc ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91737689 Electronic state : 2-A Cartesian coordinates (Angs): C 0.597907 0.488146 -0.000668 C -0.891440 0.714279 0.012146 O 1.396313 1.384247 -0.009494 O 0.933953 -0.800014 0.009364 O 2.334092 -0.970219 0.005257 O -1.603804 -0.524244 -0.041624 H -1.157345 1.243054 0.926516 H -1.159080 1.323876 -0.849591 O -2.882936 -0.306612 0.018718 H 2.656690 -0.046742 -0.003576 Rotational constants (GHz): 6.6773700 1.5237500 1.2506600 Vibrational harmonic frequencies (cm-1): 33.0604 56.0212 157.8240 205.7373 366.8584 392.5959 420.4580 469.7935 617.9663 739.4910 954.4639 1003.6186 1069.6825 1089.9454 1244.4430 1281.2763 1342.8499 1384.4652 1469.7139 1517.4265 1853.3158 3100.7176 3155.2774 3612.8820 Zero-point correction (Hartree): 0.062740 OOCH2COOOH.tcpm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91196818 Electronic state : 2-A Cartesian coordinates (Angs): C 0.376860 0.563715 0.087180 C -0.363804 -0.750988 0.245576 O -0.104082 1.644123 0.145790 O 1.717523 0.464261 -0.153228 O 2.124927 -0.897868 -0.199852 O -1.741294 -0.486939 0.481569 H -0.255721 -1.363649 -0.646846 H 0.003669 -1.295986 1.111849 O -2.344032 -0.144675 -0.619489 H 2.949382 -0.847935 0.300129 Rotational constants (GHz): 5.4810500 1.7933700 1.4585300 Vibrational harmonic frequencies (cm-1): 85.6118 109.9878 160.1368 189.3735 252.2827 318.5801 488.3503 541.1990 570.5407 644.1003 857.4486 1004.3339 1068.5373 1075.5923 1193.2012 1241.4840 1307.4043 1392.9746 1446.3840 1447.5892 1927.6434 3116.7631 3175.7585 3830.3375 Zero-point correction (Hartree): 0.062526 OOCH2COOOH.tcpp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91218163 Electronic state : 2-A Cartesian coordinates (Angs): C -0.377990 0.565216 -0.085490 C 0.366108 -0.746301 -0.255273 O 0.103742 1.646242 -0.116465 O -1.727856 0.463151 0.099231 O -2.144738 -0.895563 0.071503 O 1.744736 -0.475622 -0.477194 H 0.256583 -1.371841 0.627267 H 0.003755 -1.279866 -1.131173 O 2.339304 -0.155659 0.634785 H -2.710549 -0.922171 0.853596 Rotational constants (GHz): 5.4809300 1.7901200 1.4568600 Vibrational harmonic frequencies (cm-1): 86.3754 110.6501 160.2376 207.8387 252.9621 316.1460 492.9184 541.1442 570.8006 645.1786 857.2743 1003.5181 1069.7622 1074.7898 1194.6897 1243.0881 1305.9957 1393.0243 1443.1572 1447.2725 1928.4585 3117.6007 3176.0083 3827.3374 Zero-point correction (Hartree): 0.062573 OOCH2COOOH.tctp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91059327 Electronic state : 2-A Cartesian coordinates (Angs): C -0.582944 0.621136 0.001779 C 0.490029 -0.441079 -0.006529 O -0.406457 1.792729 0.017835 O -1.869449 0.162650 -0.024270 O -1.904268 -1.257686 -0.068883 O 1.748371 0.238216 -0.009339 H 0.425364 -1.072403 0.877647 H 0.415511 -1.067058 -0.894104 O 2.718892 -0.623849 0.015646 H -2.580094 -1.437358 0.597044 Rotational constants (GHz): 5.1842300 1.6860600 1.2853400 Vibrational harmonic frequencies (cm-1): 53.9439 115.6170 162.8641 180.1284 220.0080 309.6298 451.5928 538.0287 558.7969 615.0335 902.1876 999.3888 1074.2504 1080.6728 1201.5049 1244.0996 1289.4106 1401.2717 1448.0572 1459.5885 1926.9756 3106.1878 3158.8551 3829.7797 Zero-point correction (Hartree): 0.062257 OOCH2COOOH.tpmm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90854310 Electronic state : 2-A Cartesian coordinates (Angs): C -0.683453 -0.632915 0.073263 C 0.546942 -0.419853 0.936864 O -1.138066 -1.701460 -0.177193 O -1.308430 0.464165 -0.431140 O -0.753857 1.666675 0.085970 O 1.554043 0.355986 0.275126 H 0.302603 0.125312 1.845221 H 0.949849 -1.403684 1.162032 O 1.787635 -0.107293 -0.915720 H -1.563984 2.170393 0.235649 Rotational constants (GHz): 3.5297300 2.6107000 1.8740400 Vibrational harmonic frequencies (cm-1): 50.5246 109.3263 143.0345 187.2956 233.5495 339.7187 472.0109 516.6438 575.6935 717.5494 840.8089 979.2383 1051.4722 1080.2245 1211.0133 1268.9981 1313.0353 1393.7046 1458.3095 1473.7212 1909.0181 3119.5072 3184.7247 3830.9773 Zero-point correction (Hartree): 0.062559 OOCH2COOOH.tpmp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91136889 Electronic state : 2-A Cartesian coordinates (Angs): C -0.853226 -0.426197 0.037739 C 0.376675 -0.727293 0.877731 O -1.629507 -1.259443 -0.299008 O -1.102656 0.866811 -0.302317 O -0.204399 1.766017 0.318529 O 1.595048 -0.233834 0.296407 H 0.307299 -0.264439 1.859495 H 0.448807 -1.808912 0.958353 O 1.556927 -0.265378 -1.000357 H 0.379902 2.000918 -0.416693 Rotational constants (GHz): 3.5862800 2.6808800 1.9568100 Vibrational harmonic frequencies (cm-1): 49.0366 107.8588 166.9939 230.3346 320.2736 346.2243 479.0085 523.6931 580.5592 721.9473 854.0106 973.9756 1035.5826 1082.5735 1211.4188 1278.6974 1314.7189 1402.8199 1439.8329 1474.9483 1909.5692 3117.3000 3181.1727 3789.0183 Zero-point correction (Hartree): 0.062858 OOCH2COOOH.tppp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91132782 Electronic state : 2-A Cartesian coordinates (Angs): C -0.830649 -0.497897 0.020036 C 0.430165 -0.688214 0.853757 O -1.470440 -1.406194 -0.403075 O -1.221772 0.767070 -0.279240 O -0.473497 1.768284 0.380975 O 1.592382 -0.680264 -0.004812 H 0.555905 0.068312 1.621706 H 0.403261 -1.690405 1.267453 O 1.714695 0.414454 -0.687040 H 0.312789 1.831959 -0.186386 Rotational constants (GHz): 3.5385800 2.6977000 1.8251700 Vibrational harmonic frequencies (cm-1): 72.0257 140.7621 180.2183 244.4064 330.0355 444.2023 491.7176 518.3761 583.2959 744.3468 875.2656 961.2553 1019.7270 1083.7804 1219.6145 1267.5280 1330.4618 1397.3354 1475.0736 1485.5622 1902.0698 3137.7392 3209.9994 3723.2810 Zero-point correction (Hartree): 0.063420 OOCH2COOOH.tptm ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.90772617 Electronic state : 2-A Cartesian coordinates (Angs): C -1.023206 -0.417220 0.042365 C 0.362728 -0.807743 0.518961 O -1.916681 -1.185438 -0.116318 O -1.255632 0.896273 -0.219342 O -0.131563 1.702613 0.104409 O 1.316906 -0.489962 -0.506632 H 0.643405 -0.277148 1.424496 H 0.361081 -1.884344 0.668352 O 2.428457 -0.039425 -0.013035 H -0.573509 2.438793 0.546541 Rotational constants (GHz): 4.3442200 2.1723700 1.5480000 Vibrational harmonic frequencies (cm-1): 33.6139 104.5346 146.2959 181.4192 230.9578 346.7635 439.7334 499.3895 610.3220 697.0293 851.4605 997.0631 1050.3442 1080.7048 1200.4908 1284.0955 1318.3338 1375.9109 1458.2313 1475.8600 1905.9166 3118.4694 3187.7195 3828.6966 Zero-point correction (Hartree): 0.062475 OOCH2COOOH.tptp ~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.91008351 Electronic state : 2-A Cartesian coordinates (Angs): C -0.966636 -0.515365 0.034098 C 0.457166 -0.660703 0.532774 O -1.702402 -1.428020 -0.157298 O -1.421230 0.744902 -0.214133 O -0.535749 1.738555 0.268333 O 1.330167 -0.083120 -0.456294 H 0.609223 -0.141143 1.475793 H 0.678204 -1.720215 0.619313 O 2.564869 -0.113554 -0.059328 H -0.115844 2.047669 -0.546580 Rotational constants (GHz): 4.2926600 2.0776700 1.4986800 Vibrational harmonic frequencies (cm-1): 45.9494 116.6434 159.4239 203.5322 300.6246 345.6647 420.8312 509.3755 604.7518 694.6804 870.2032 1006.2774 1049.1691 1081.1966 1210.2596 1282.4221 1305.8627 1389.4394 1439.6370 1479.7751 1912.5397 3119.4937 3190.9760 3799.2149 Zero-point correction (Hartree): 0.062736 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- TS.HOOCH2COOO.OOCH2COOOH.c 2.275e+39 0.00 0.00 4.550e+39 97.4 TS.HOOCH2COOO.OOCH2COOOH.a 3.589e+39 2.42 2.42 1.200e+38 2.57 Total 4.670e+39 100 TS.HOOCH2COOO.OOCH2COOOH.a ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -453.86981042 Electronic state : 2-A Cartesian coordinates (Angs): O 1.681472 -0.030060 0.720621 H 1.241804 0.949228 0.302805 O 0.458338 1.546155 -0.415101 O -0.763850 1.182348 0.054544 C -1.034450 -0.169298 0.009895 C 0.038480 -1.212630 -0.295980 O 1.394372 -0.821496 -0.342410 O -2.143874 -0.506422 0.259427 H -0.096898 -1.978837 0.469110 H -0.180747 -1.643024 -1.272049 Rotational constants (GHz): 4.2818700 2.6044700 1.8178400 Vibrational harmonic frequencies (cm-1): i2759.3771 61.3616 191.6523 310.9987 327.8895 438.5296 516.7930 570.2173 692.3509 708.0629 792.6771 990.1020 1047.3322 1130.9215 1154.5846 1212.7143 1247.4929 1303.7181 1382.6367 1452.5283 1511.6020 1903.6566 3087.1887 3149.9753 Zero-point correction (Hartree): 0.057376 TS.HOOCH2COOO.OOCH2COOOH.c ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -453.27677996 E(CCSD/Aug-CC-pVTZ) (Hartree): -453.20026368 T1 diagnostic: 0.037265 E(MP2/Aug-CC-pVTZ) (Hartree): -453.17959788 E(MP3/Aug-CC-pVTZ) (Hartree): -453.17673922 E(PMP2/Aug-CC-pVTZ) (Hartree): -453.18729860 E(PMP3/Aug-CC-pVTZ) (Hartree): -453.18131415 E(PUHF/Aug-CC-pVTZ) (Hartree): -451.67497428 E(UHF/Aug-CC-pVTZ) (Hartree): -451.66400261 E(UM062X/Aug-CC-pVTZ) (Hartree): -453.87358782 Electronic state : 2-A Cartesian coordinates (Angs): O -2.000533 -0.074529 -0.108514 H -1.365859 0.842218 0.130672 O -0.408881 1.571232 0.359138 O 0.651471 1.111073 -0.353979 C 1.080822 -0.151753 0.049010 C -0.031769 -1.071608 0.518964 O -1.060870 -0.986354 -0.463174 O 2.211690 -0.446418 -0.126155 H 0.348046 -2.089174 0.500252 H -0.419517 -0.812913 1.502710 Rotational constants (GHz): 4.5306800 2.5321600 1.7805300 Vibrational harmonic frequencies (cm-1): i2728.1743 93.4438 231.5698 296.9030 342.3543 432.0343 529.6895 594.7271 678.0370 731.2414 800.3545 840.2086 977.9633 1051.6610 1158.5848 1161.7509 1189.2766 1294.0627 1356.6984 1466.3524 1690.3459 1935.5428 3110.3387 3185.2330 Zero-point correction (Hartree): 0.057292 ################################################################################# HOOCH2C(O)O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- TS.HOOCH2COO.OOCH2COOH 4.924e+38 0.00 0.00 9.848e+38 100 Total 9.848e+38 100 TS.HOOCH2COO.OOCH2COOH ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.25068335 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.18432549 T1 diagnostic: 0.033006 E(MP2/Aug-CC-pVTZ) (Hartree): -378.17583203 E(MP3/Aug-CC-pVTZ) (Hartree): -378.16459542 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.18073402 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.16750827 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.88776504 E(UHF/Aug-CC-pVTZ) (Hartree): -376.88036251 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.75700188 Electronic state : 2-A Cartesian coordinates (Angs): H -0.777485 1.104901 0.126276 O -1.767851 0.546644 0.116200 O -1.329280 -0.642597 -0.364025 C -0.175559 -1.021997 0.251939 C 1.002574 0.146852 -0.007126 O 0.480891 1.287251 -0.015374 O 2.105470 -0.302877 -0.082600 H -0.256990 -1.000076 1.339372 H 0.158548 -1.961319 -0.168131 Rotational constants (GHz): 7.9886100 2.9551200 2.2539100 Vibrational harmonic frequencies (cm-1): i1634.4774 118.4425 319.0871 393.4300 498.0807 542.5065 640.3974 789.1723 841.2597 958.8586 1029.0053 1072.3398 1201.8261 1235.1706 1270.8719 1360.2131 1468.7716 1877.8575 1918.1622 3085.6165 3232.6090 Zero-point correction (Hartree): 0.054343 ################################################################################# OCH2C(O)OOH ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------- OCH2COOOH.cpc 4.330e+39 0.00 0.00 8.660e+39 71.7 OCH2COOOH.ccc 4.265e+39 0.13 0.13 3.420e+39 28.3 OCH2COOOH.tpp 1.601e+39 4.79 4.79 9.823e+35 0.00813 OCH2COOOH.tpm 3.217e+39 6.66 6.66 8.345e+34 0.000691 Total 1.208e+40 100 OCH2COOOH.ccc ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.75563926 Electronic state : 2-A Cartesian coordinates (Angs): C 0.009723 0.120311 -0.000255 C -1.316966 -0.624889 -0.000034 O 0.172703 1.304504 0.000032 O 1.020170 -0.762543 0.000006 O 2.278472 -0.122611 0.000179 O -2.404617 0.181001 -0.000002 H -1.357970 -1.299002 -0.868474 H -1.357826 -1.298721 0.868640 H 2.025423 0.822379 -0.000149 Rotational constants (GHz): 10.6260300 2.2665000 1.8892900 Vibrational harmonic frequencies (cm-1): 35.9649 178.1220 224.4964 344.6186 379.1995 399.5751 460.5016 634.8149 736.6485 977.6960 1032.7773 1127.5144 1164.3866 1242.7991 1354.6556 1411.4846 1515.5649 1879.3792 2991.9223 3016.1880 3611.2526 Zero-point correction (Hartree): 0.056315 OCH2COOOH.cpc ~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.25076180 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.19509078 T1 diagnostic: 0.019150 E(MP2/Aug-CC-pVTZ) (Hartree): -378.17469242 E(MP3/Aug-CC-pVTZ) (Hartree): -378.18361718 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.17710268 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.18505198 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.94179177 E(UHF/Aug-CC-pVTZ) (Hartree): -376.93781425 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.75575960 Electronic state : 2-A Cartesian coordinates (Angs): C 0.052459 0.428832 0.000116 C -1.465629 0.392630 0.000050 O 0.697068 1.443528 -0.000026 O 0.596857 -0.786298 -0.000014 O 2.006116 -0.721056 -0.000107 O -2.057645 -0.825955 0.000011 H -1.814335 0.972898 0.867422 H -1.814263 0.972866 -0.867376 H 2.168451 0.243716 0.000044 Rotational constants (GHz): 7.2345000 2.7418700 2.0123200 Vibrational harmonic frequencies (cm-1): 39.0184 199.7846 209.7401 282.3460 379.9440 413.8733 515.4401 632.3240 680.3480 950.3388 1064.9320 1119.4692 1170.6641 1325.2833 1346.7868 1383.7614 1511.9385 1845.1972 2990.7710 3013.9453 3604.7797 Zero-point correction (Hartree): 0.056227 OCH2COOOH.tcp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.74297468 Cartesian coordinates (Angs): C 0.077269 0.529396 0.001769 C 0.729197 -0.845321 -0.008101 O 0.636756 1.573692 0.007225 O -1.287114 0.536907 -0.022222 O -1.814889 -0.782505 -0.059921 O 2.087498 -0.664146 0.017066 H 0.369546 -1.377237 0.879471 H 0.384627 -1.366148 -0.908280 H -2.570980 -0.672649 0.529625 Rotational constants (GHz): 6.3909832 2.9606221 2.0554040 OCH2COOOH.tpm ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.74524000 Electronic state : 2-A Cartesian coordinates (Angs): C 0.751130 -0.005044 0.037473 C -0.183696 1.128661 0.435320 O 1.929209 0.103080 -0.094236 O 0.194308 -1.223723 -0.206150 O -1.194977 -1.228298 0.097270 O -1.173127 1.393515 -0.466377 H -0.622762 0.945215 1.424147 H 0.436943 2.029185 0.534222 H -1.262087 -2.072693 0.560822 Rotational constants (GHz): 4.4912900 4.0629100 2.3146900 Vibrational harmonic frequencies (cm-1): 89.5737 135.2331 186.8112 224.6495 353.7101 448.4584 527.2581 621.3766 722.9547 842.2294 1074.1545 1095.1287 1129.4285 1287.2299 1355.1710 1395.2058 1453.4375 1901.4559 3008.0240 3045.1044 3828.3023 Zero-point correction (Hartree): 0.056327 OCH2COOOH.tpp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.74871161 Electronic state : 2-A Cartesian coordinates (Angs): C -0.760230 -0.021656 0.033449 C 0.212363 -1.136878 0.405412 O -1.929486 -0.187995 -0.101607 O -0.241540 1.211943 -0.213740 O 1.083576 1.347208 0.267904 O 1.259541 -1.259981 -0.458449 H 0.657139 -0.910241 1.388895 H -0.356068 -2.065604 0.509460 H 1.609405 1.037654 -0.484381 Rotational constants (GHz): 4.6032700 4.0374600 2.3450200 Vibrational harmonic frequencies (cm-1): 129.1062 158.2730 224.1333 284.3512 363.3456 477.0513 549.0169 680.8290 800.4208 847.5928 1070.6993 1092.7238 1146.2052 1236.6449 1325.0919 1378.0274 1447.8607 1904.4144 2971.1901 3071.2791 3779.7523 Zero-point correction (Hartree): 0.056813 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- TS.OCH2COOOH.HCHO+OCOOH.tpp 1.773e+39 0.00 0.00 3.546e+39 73.4 TS.OCH2COOOH.HCHO+OCOOH.cpm 3.991e+40 2.45 2.45 1.285e+39 26.6 TS.OCH2COOOH.HCHO+OCOOH.tpm 7.661e+39 5.99 5.99 6.197e+35 0.0128 TS.OCH2COOOH.HCHO+OCOOH.tcp 5.640e+39 6.34 6.34 2.547e+35 0.00527 Total 4.832e+39 100 TS.OCH2COOOH.HCHO+OCOOH.cpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.72330865 Electronic state : 2-A Cartesian coordinates (Angs): C 0.212835 0.523109 0.016961 C -1.873829 0.246433 0.193718 O 0.665463 1.589599 -0.145420 O 0.711894 -0.672627 0.143223 O 2.159436 -0.637483 0.043990 O -2.100409 -0.878650 -0.238838 H -1.767395 0.423644 1.278576 H -2.048972 1.143829 -0.418264 H 2.291257 -1.391448 -0.548029 Rotational constants (GHz): 6.4918600 2.2959800 1.7446500 Vibrational harmonic frequencies (cm-1): i289.0067 20.5628 106.6663 132.6986 138.5955 279.8692 303.6964 490.7110 661.9928 767.5115 852.0705 1030.2121 1155.3507 1239.1323 1404.0699 1481.7129 1640.2106 1967.3279 2937.3796 3020.4984 3811.0823 Zero-point correction (Hartree): 0.053403 TS.OCH2COOOH.HCHO+OCOOH.tcp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.71738876 Electronic state : 2-A Cartesian coordinates (Angs): C -0.188439 0.688453 0.004491 C 1.168482 -0.894343 -0.008783 O 0.169315 1.797208 0.013247 O -1.479275 0.308421 -0.024864 O -1.611455 -1.100214 -0.081022 O 2.277424 -0.373508 0.014122 H 0.712775 -1.304010 0.909173 H 0.724201 -1.257169 -0.951069 H -2.165308 -1.258730 0.695788 Rotational constants (GHz): 5.2027800 2.7336100 1.8221300 Vibrational harmonic frequencies (cm-1): i312.6275 92.7602 133.3208 179.0585 206.5070 284.6310 343.9909 418.9709 610.4155 613.7603 994.5684 1072.1735 1110.3282 1241.3267 1451.5499 1474.3553 1624.3019 1979.6989 2930.9570 2992.5324 3808.8151 Zero-point correction (Hartree): 0.053683 TS.OCH2COOOH.HCHO+OCOOH.tpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.71833182 Electronic state : 2-A Cartesian coordinates (Angs): C -0.491897 -0.682477 0.087733 C 1.503980 -0.146730 0.486989 O -0.743254 -1.817600 -0.054814 O -1.296149 0.325500 -0.248807 O -0.733833 1.576465 0.115628 O 1.829213 0.382459 -0.572265 H 1.209167 0.466739 1.354590 H 1.758082 -1.194697 0.701427 H -1.487557 1.968602 0.577712 Rotational constants (GHz): 4.2358600 3.4280800 2.0819200 Vibrational harmonic frequencies (cm-1): i333.0520 80.3566 113.2335 161.1739 180.5806 237.3860 389.8570 482.2471 608.6860 641.6832 1024.3836 1089.7737 1161.4027 1244.7841 1463.4390 1484.1212 1635.8830 1943.8894 2949.8450 3032.5644 3811.2313 Zero-point correction (Hartree): 0.054076 TS.OCH2COOOH.HCHO+OCOOH.tpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.22431414 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.16357126 T1 diagnostic: 0.026050 E(MP2/Aug-CC-pVTZ) (Hartree): -378.14638817 E(MP3/Aug-CC-pVTZ) (Hartree): -378.14472356 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.15785828 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.15262646 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.89803812 E(UHF/Aug-CC-pVTZ) (Hartree): -376.88408321 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.72895408 Electronic state : 2-A Cartesian coordinates (Angs): C -0.858437 -0.324209 0.093002 C 1.171206 -0.993177 0.385045 O -1.707937 -1.112686 -0.073003 O -0.870151 0.956729 -0.242807 O 0.229355 1.679221 0.284031 O 1.734290 -0.362825 -0.511282 H 1.144325 -0.607827 1.415437 H 0.903589 -2.048045 0.250520 H 0.991017 1.276679 -0.189747 Rotational constants (GHz): 4.5374700 3.4484900 2.1316900 Vibrational harmonic frequencies (cm-1): i281.8663 127.3087 185.0065 216.0046 254.6881 401.1426 452.2888 573.6868 639.1102 647.9330 1033.0020 1112.8235 1155.1105 1247.6091 1485.4703 1535.5972 1650.2082 1941.9431 2981.3377 3075.8296 3492.6766 Zero-point correction (Hartree): 0.055152 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- TS.HOCH2COOO.OCH2COOOH 8.270e+38 0.00 0.00 1.654e+39 100 Total 1.654e+39 100 TS.HOCH2COOO.OCH2COOOH ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.22547722 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.16288886 T1 diagnostic: 0.031502 E(MP2/Aug-CC-pVTZ) (Hartree): -378.14265103 E(MP3/Aug-CC-pVTZ) (Hartree): -378.14497355 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.14931694 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.14878350 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.88645824 E(UHF/Aug-CC-pVTZ) (Hartree): -376.87657282 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.73171485 Electronic state : 2-A Cartesian coordinates (Angs): C 0.818896 0.022984 0.003832 C -0.155624 1.234942 0.167622 O 1.993946 0.118736 -0.000060 O 0.199422 -1.177259 -0.210381 O -1.102538 -1.244136 0.235374 O -1.421832 0.950152 -0.237587 H -0.081023 1.540056 1.217182 H 0.297692 1.985629 -0.485820 H -1.548288 -0.253180 -0.058860 Rotational constants (GHz): 5.5683100 3.8459000 2.3719900 Vibrational harmonic frequencies (cm-1): i1591.6543 105.8368 173.0866 434.8231 455.5933 498.5765 574.3179 656.2179 761.6107 841.6882 982.6172 1029.9943 1149.6254 1170.8015 1250.2458 1301.8137 1486.7886 1698.8666 1913.3768 3029.5779 3089.6157 Zero-point correction (Hartree): 0.051498 ################################################################################# HOCH2COOO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------- HOCH2COOO.tcp 1.864e+39 0.00 0.00 5.592e+39 62.5 HOCH2COOO.ccp 4.073e+39 0.78 0.78 3.260e+39 36.4 HOCH2COOO.tpp 1.366e+39 2.68 2.68 4.452e+37 0.498 HOCH2COOO.cpp 3.192e+39 3.56 3.56 2.357e+37 0.263 HOCH2COOO.tct 1.815e+39 3.39 3.39 1.779e+37 0.199 HOCH2COOO.cct 3.471e+39 4.21 4.21 5.703e+36 0.0637 HOCH2COOO.cpt 8.674e+39 5.33 5.33 3.198e+36 0.0357 HOCH2COOO.tpm 2.199e+39 5.07 5.07 1.259e+36 0.0141 Total 8.948e+39 100 HOCH2COOO.ccp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77606114 Electronic state : 2-A Cartesian coordinates (Angs): C -0.071215 0.134576 0.000003 C 1.153561 -0.734289 -0.000395 O -0.102296 1.314919 -0.000053 O -1.221229 -0.679152 0.000359 O -2.337019 0.001877 -0.000110 O 2.313857 0.036537 0.000416 H 1.107303 -1.382505 0.880224 H 1.107354 -1.381167 -0.882049 H 2.064760 0.968501 -0.000719 Rotational constants (GHz): 10.5158300 2.2848300 1.8990800 Vibrational harmonic frequencies (cm-1): 59.9237 111.2217 227.8695 231.0745 367.6225 450.9656 527.5541 720.1867 912.5540 1022.8447 1096.1193 1170.3050 1213.4890 1264.6995 1311.4459 1454.7705 1492.5954 1941.5981 3049.0836 3077.9540 3819.0808 Zero-point correction (Hartree): 0.058146 HOCH2COOO.cct ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77050282 Electronic state : 2-A Cartesian coordinates (Angs): C 0.079996 0.189245 -0.000318 C -1.149658 -0.677786 -0.000052 O 0.181368 1.357656 -0.000125 O 1.200931 -0.694190 0.000048 O 2.346698 -0.071722 0.000303 O -2.270793 0.153527 0.000035 H -1.091693 -1.322849 -0.883545 H -1.091446 -1.322685 0.883548 H -3.064520 -0.385392 0.000124 Rotational constants (GHz): 10.3898200 2.2628500 1.8799000 Vibrational harmonic frequencies (cm-1): 83.3110 112.0395 199.2063 227.3062 354.8587 449.5316 533.3963 700.4215 867.7306 1023.0326 1067.8979 1175.5424 1230.3123 1239.7674 1270.0744 1464.5893 1495.5051 1983.7520 3033.5987 3067.3606 3899.3604 Zero-point correction (Hartree): 0.058045 HOCH2COOO.cpp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77192745 Electronic state : 2-A Cartesian coordinates (Angs): C 0.133145 0.538025 0.015747 C -1.361859 0.441584 0.225178 O 0.788061 1.501664 -0.148706 O 0.694859 -0.766339 0.118413 O 1.991999 -0.784561 -0.024662 O -1.939627 -0.731050 -0.272623 H -1.536966 0.576211 1.298992 H -1.809101 1.285321 -0.294086 H -1.563986 -1.496902 0.170173 Rotational constants (GHz): 6.4718500 2.8739000 2.0577500 Vibrational harmonic frequencies (cm-1): 65.8523 132.4532 218.0419 310.8965 360.1296 455.5398 578.0447 674.7565 824.7538 991.1663 1101.9430 1180.6648 1216.3632 1245.5679 1370.1101 1412.2118 1485.4669 1959.4748 3036.3608 3153.8810 3876.0688 Zero-point correction (Hartree): 0.058434 HOCH2COOO.cpt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.76872975 Electronic state : 2-A Cartesian coordinates (Angs): C 0.148853 0.510331 0.010489 C -1.349804 0.460004 0.178482 O 0.798914 1.483923 -0.130430 O 0.706939 -0.783351 0.110278 O 2.007007 -0.780043 -0.015688 O -1.853137 -0.788456 -0.210492 H -1.540312 0.676381 1.235896 H -1.747851 1.285614 -0.414940 H -2.783908 -0.840590 0.015878 Rotational constants (GHz): 6.6105100 2.8739200 2.0561800 Vibrational harmonic frequencies (cm-1): 28.6060 132.6422 178.1935 226.7427 368.5416 473.8654 577.0563 664.3084 845.5046 1015.9892 1125.1618 1173.8793 1214.3321 1241.3231 1289.4646 1454.0959 1499.9370 1946.5294 3037.3115 3095.4631 3898.6254 Zero-point correction (Hartree): 0.058065 HOCH2COOO.tcp ~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.27215343 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.21611067 T1 diagnostic: 0.023024 E(MP2/Aug-CC-pVTZ) (Hartree): -378.19536652 E(MP3/Aug-CC-pVTZ) (Hartree): -378.20178694 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.19839983 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.20362897 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.95799306 E(UHF/Aug-CC-pVTZ) (Hartree): -376.95319571 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77769623 Electronic state : 2-A Cartesian coordinates (Angs): C -0.056796 0.478547 0.000048 C 0.706736 -0.817925 -0.000199 O 0.417066 1.563339 -0.000059 O -1.462770 0.394524 0.000075 O -1.899721 -0.836964 0.000029 O 2.078087 -0.565903 0.000222 H 0.408827 -1.396115 0.877927 H 0.409051 -1.395519 -0.878818 H 2.221180 0.387927 -0.000334 Rotational constants (GHz): 6.8060000 2.8616700 2.0399000 Vibrational harmonic frequencies (cm-1): 106.7266 153.8395 255.9795 258.5432 355.4966 518.8373 580.2659 620.7683 846.4101 1023.1447 1128.7784 1171.1873 1253.4024 1267.7255 1303.5800 1453.9946 1482.0458 1930.6476 3067.0515 3096.1706 3818.6547 Zero-point correction (Hartree): 0.058534 HOCH2COOO.tct ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77217729 Electronic state : 2-A Cartesian coordinates (Angs): C -0.076063 0.518318 -0.000054 C 0.740775 -0.748155 0.000023 O 0.294812 1.634180 -0.000094 O -1.487560 0.317421 -0.000007 O -1.834715 -0.939556 0.000106 O 2.084718 -0.362928 -0.000026 H 0.459758 -1.332223 0.880814 H 0.459732 -1.332342 -0.880682 H 2.634192 -1.149349 0.000216 Rotational constants (GHz): 6.5961300 2.8741900 2.0270000 Vibrational harmonic frequencies (cm-1): 123.9575 161.6518 223.0067 256.6174 343.9985 523.0378 564.1578 609.8155 809.4944 1024.3698 1098.4434 1172.5390 1235.2206 1265.9356 1273.7981 1461.6858 1484.0872 1969.2350 3053.3657 3087.8712 3899.8512 Zero-point correction (Hartree): 0.058417 HOCH2COOO.tpm ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.76999023 Electronic state : 2-A Cartesian coordinates (Angs): C -0.351592 -0.627621 0.077734 C 1.024431 -0.229332 0.576716 O -0.750613 -1.722649 -0.122932 O -1.236134 0.429832 -0.241614 O -0.817462 1.603661 0.150818 O 1.741890 0.443224 -0.429376 H 0.934391 0.448190 1.421156 H 1.508804 -1.151622 0.896524 H 2.018324 -0.187392 -1.099559 Rotational constants (GHz): 4.4339600 3.9902700 2.3458200 Vibrational harmonic frequencies (cm-1): 78.4271 152.4674 226.5792 322.1644 382.7661 492.4321 581.2775 707.0389 808.6706 980.4393 1119.4028 1145.5826 1233.9405 1265.5378 1384.8323 1410.8156 1493.2262 1937.3527 3097.5414 3164.6022 3873.2938 Zero-point correction (Hartree): 0.058910 HOCH2COOO.tpp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77402249 Electronic state : 2-A Cartesian coordinates (Angs): C -0.654781 -0.393844 0.034696 C 0.724402 -0.852356 0.466648 O -1.621336 -1.044744 -0.141502 O -0.807027 1.012760 -0.182957 O 0.218313 1.717628 0.201297 O 1.721086 -0.505122 -0.454459 H 0.921279 -0.465760 1.469760 H 0.670791 -1.936649 0.510986 H 1.901913 0.435429 -0.367843 Rotational constants (GHz): 4.6034800 3.9835300 2.3313000 Vibrational harmonic frequencies (cm-1): 109.3431 170.4852 252.5062 350.3597 428.7618 497.7885 565.9150 682.4777 779.1207 989.5749 1103.2226 1163.8474 1239.6633 1278.3931 1388.3551 1410.6509 1490.6473 1954.2068 3069.0363 3162.0001 3867.7289 Zero-point correction (Hartree): 0.059128 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------ TS.HOCH2COOO.HCHO+CO+HO2 5.518e+39 0.00 0.00 1.104e+40 100 Total 1.104e+40 100 TS.HOCH2COOO.HCHO+CO+HO2 ~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.20312549 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.14156573 T1 diagnostic: 0.025434 E(MP2/Aug-CC-pVTZ) (Hartree): -378.12987903 E(MP3/Aug-CC-pVTZ) (Hartree): -378.12278029 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.13421438 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.12521071 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.86759617 E(UHF/Aug-CC-pVTZ) (Hartree): -376.86091691 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.70725466 Electronic state : 2-A Cartesian coordinates (Angs): H -1.462007 0.245433 -0.250121 O -0.788986 1.326271 -0.487795 C 0.134697 1.380707 0.396010 C 1.212467 -0.007588 0.111382 O -0.504753 -1.328185 0.138649 O -1.697052 -0.826423 0.017091 O 2.066814 -0.647613 -0.236363 H 0.874770 2.186265 0.314018 H -0.103933 1.137179 1.439100 Rotational constants (GHz): 4.5071200 3.1892100 2.0040800 Vibrational harmonic frequencies (cm-1): i625.3316 64.6604 137.6177 192.1069 210.3752 303.3676 380.0882 538.2602 611.2426 940.3033 1072.8254 1211.2726 1283.6497 1324.0793 1367.2387 1417.2838 1605.2128 1801.1392 2249.6310 3010.1393 3060.9115 Zero-point correction (Hartree): 0.051900 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- TS.HOCH2COOO.OCH2COOOH 8.270e+38 0.00 0.00 1.654e+39 100 Total 1.654e+39 100 TS.HOCH2COOO.OCH2COOOH ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.22547722 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.16288886 T1 diagnostic: 0.031502 E(MP2/Aug-CC-pVTZ) (Hartree): -378.14265103 E(MP3/Aug-CC-pVTZ) (Hartree): -378.14497355 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.14931694 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.14878350 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.88645824 E(UHF/Aug-CC-pVTZ) (Hartree): -376.87657282 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.73171485 Electronic state : 2-A Cartesian coordinates (Angs): C 0.818896 0.022984 0.003832 C -0.155624 1.234942 0.167622 O 1.993946 0.118736 -0.000060 O 0.199422 -1.177259 -0.210381 O -1.102538 -1.244136 0.235374 O -1.421832 0.950152 -0.237587 H -0.081023 1.540056 1.217182 H 0.297692 1.985629 -0.485820 H -1.548288 -0.253180 -0.058860 Rotational constants (GHz): 5.5683100 3.8459000 2.3719900 Vibrational harmonic frequencies (cm-1): i1591.6543 105.8368 173.0866 434.8231 455.5933 498.5765 574.3179 656.2179 761.6107 841.6882 982.6172 1029.9943 1149.6254 1170.8015 1250.2458 1301.8137 1486.7886 1698.8666 1913.3768 3029.5779 3089.6157 Zero-point correction (Hartree): 0.051498 ################################################################################# 2-OOH-1-oxo-1-butyl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------ butyl2OOH1oxo.ttpm 3.943e+40 0.24 0.24 2.621e+40 15.7 butyl2OOH1oxo.mtph 2.104e+40 0.00 0.00 2.104e+40 12.6 butyl2OOH1oxo.ttph 2.518e+40 0.12 0.12 2.060e+40 12.4 butyl2OOH1oxo.tmmm 3.531e+40 0.38 0.38 1.866e+40 11.2 butyl2OOH1oxo.mtpm 3.317e+40 0.38 0.38 1.745e+40 10.5 butyl2OOH1oxo.ptph 2.441e+40 0.26 0.26 1.581e+40 9.5 butyl2OOH1oxo.ptpm 3.244e+40 0.50 0.50 1.401e+40 8.42 butyl2OOH1oxo.tmmh 2.117e+40 0.35 0.35 1.169e+40 7.02 butyl2OOH1oxo.pmmm 3.308e+40 1.09 1.09 5.251e+39 3.15 butyl2OOH1oxo.pmmh 2.535e+40 0.99 0.99 4.767e+39 2.86 butyl2OOH1oxo.ttmm 5.527e+40 1.90 1.90 2.239e+39 1.35 butyl2OOH1oxo.mtmm 6.152e+40 2.00 2.00 2.101e+39 1.26 butyl2OOH1oxo.ptmm 4.153e+40 2.07 2.07 1.264e+39 0.759 butyl2OOH1oxo.tmpm 4.635e+40 2.32 2.32 9.219e+38 0.554 butyl2OOH1oxo.mppm 6.719e+40 2.75 2.75 6.471e+38 0.389 butyl2OOH1oxo.mmmh 2.575e+40 2.23 2.23 5.940e+38 0.357 butyl2OOH1oxo.mmmm 3.257e+40 2.40 2.40 5.639e+38 0.339 butyl2OOH1oxo.ttmh 5.710e+40 3.01 3.01 3.537e+38 0.212 butyl2OOH1oxo.pmpm 4.767e+40 2.92 2.92 3.448e+38 0.207 butyl2OOH1oxo.mptm 5.892e+40 3.06 3.06 3.348e+38 0.201 butyl2OOH1oxo.mtmh 4.629e+40 2.95 2.95 3.170e+38 0.19 butyl2OOH1oxo.ptth 5.723e+40 3.24 3.24 2.391e+38 0.144 butyl2OOH1oxo.mpph 5.784e+40 3.41 3.41 1.833e+38 0.11 butyl2OOH1oxo.pppm 4.141e+40 3.24 3.24 1.744e+38 0.105 butyl2OOH1oxo.pptm 4.599e+40 3.45 3.45 1.362e+38 0.0818 butyl2OOH1oxo.tmph 3.947e+40 3.50 3.50 1.076e+38 0.0646 butyl2OOH1oxo.mpmh 5.476e+40 3.78 3.78 9.322e+37 0.056 butyl2OOH1oxo.ppph 5.520e+40 3.92 3.92 7.402e+37 0.0445 butyl2OOH1oxo.pmph 4.414e+40 3.84 3.84 6.749e+37 0.0405 butyl2OOH1oxo.tptm 4.615e+40 3.99 3.99 5.496e+37 0.033 butyl2OOH1oxo.ppth 6.088e+40 4.21 4.21 4.991e+37 0.03 butyl2OOH1oxo.tpth 6.110e+40 4.46 4.46 3.268e+37 0.0196 butyl2OOH1oxo.mmtm 5.383e+40 4.46 4.46 2.867e+37 0.0172 butyl2OOH1oxo.tpmc 5.291e+40 4.50 4.50 2.654e+37 0.0159 butyl2OOH1oxo.mmth 7.290e+40 5.28 5.28 9.754e+36 0.00586 butyl2OOH1oxo.tpmh 5.658e+40 5.27 5.27 7.753e+36 0.00466 Total 1.664e+41 100 butyl2OOH1oxo.mmmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14447478 Electronic state : 2-A Cartesian coordinates (Angs): C 0.026801 -0.086735 0.905140 C -1.469441 -0.172575 0.612010 C -1.863742 -0.302551 -0.855237 C 0.775979 -1.244691 0.233560 O 0.646874 1.152014 0.645491 H 0.188700 -0.217233 1.977979 O 0.579516 1.435519 -0.741925 H 1.398221 1.030732 -1.064499 O 1.681890 -1.163673 -0.507932 H -1.835512 -1.041188 1.162799 H -1.928161 0.709103 1.060424 H -1.339808 -1.134955 -1.328602 H -1.635147 0.600653 -1.412447 H -2.932116 -0.498688 -0.933563 Rotational constants (GHz): 3.2418400 2.4098600 1.9859000 Vibrational harmonic frequencies (cm-1): 54.5254 126.3049 167.1700 230.2140 250.4316 289.5501 341.2552 396.3267 421.2177 569.6222 719.3608 771.3099 825.8464 884.0746 962.9861 1043.2520 1072.7299 1132.3900 1162.0900 1252.2361 1317.4152 1361.3796 1380.1480 1421.9222 1434.8747 1473.2381 1501.7100 1509.8534 1978.6904 3067.2813 3070.1340 3089.1043 3114.7405 3132.9064 3176.1035 3772.7629 Zero-point correction (Hartree): 0.110435 butyl2OOH1oxo.mmmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14367015 Electronic state : 2-A Cartesian coordinates (Angs): C -0.076508 -0.317401 0.754877 C -0.146637 1.206333 0.733062 C 0.204506 1.874378 -0.591135 C -1.055319 -0.949171 -0.247610 O 1.207509 -0.873641 0.607980 H -0.400337 -0.685975 1.733354 O 1.627362 -0.702748 -0.737964 H 1.372986 -1.550128 -1.128627 O -2.177069 -0.651898 -0.403867 H -1.167132 1.466843 1.020472 H 0.513837 1.562663 1.525127 H -0.400526 1.477385 -1.406581 H 1.250231 1.726568 -0.845206 H 0.012271 2.944115 -0.522892 Rotational constants (GHz): 3.0521500 2.4382000 1.8000900 Vibrational harmonic frequencies (cm-1): 71.4181 95.8728 166.0637 218.6864 242.9363 274.1598 295.9549 357.3101 430.8599 553.1844 675.3085 776.6405 814.4884 893.2140 966.6065 1041.4086 1055.7691 1129.7778 1165.7859 1233.1329 1310.7834 1355.3287 1378.5576 1415.4517 1424.6813 1473.6716 1502.9629 1507.3822 1991.7112 3063.5037 3073.4574 3074.6577 3108.6135 3138.2351 3169.8429 3793.3522 Zero-point correction (Hartree): 0.109901 butyl2OOH1oxo.mmth ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13886073 Electronic state : 2-A Cartesian coordinates (Angs): C 0.099497 -0.041963 0.879154 C -1.410806 -0.120763 0.649541 C -1.857236 -0.512088 -0.755951 C 0.804257 -1.241722 0.232300 O 0.707522 1.189392 0.561761 H 0.310468 -0.133200 1.947387 O 0.513154 1.452578 -0.822798 H -0.007174 2.264451 -0.787539 O 1.708044 -1.236878 -0.509227 H -1.796960 -0.854095 1.359068 H -1.825662 0.846066 0.940009 H -1.450411 -1.486156 -1.030216 H -1.531140 0.206683 -1.502269 H -2.943156 -0.585270 -0.794588 Rotational constants (GHz): 3.0698700 2.4714000 1.9203500 Vibrational harmonic frequencies (cm-1): 44.4571 103.3298 125.7703 178.4488 217.7993 231.8221 299.7357 324.5205 425.8612 568.5338 708.8632 758.4775 819.0725 886.0241 961.6141 1044.5875 1069.1810 1126.1762 1162.5817 1249.1201 1314.4979 1359.3592 1374.9175 1410.5933 1419.5367 1474.7755 1501.4395 1509.1676 2002.0526 3068.6989 3072.9314 3089.5710 3108.9475 3135.6865 3169.9214 3826.3278 Zero-point correction (Hartree): 0.109681 butyl2OOH1oxo.mmtm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14013952 Electronic state : 2-A Cartesian coordinates (Angs): C -0.059203 -0.361772 0.749672 C -0.212021 1.156444 0.765477 C 0.087344 1.879000 -0.543610 C -1.028106 -1.029179 -0.240818 O 1.247318 -0.849994 0.577889 H -0.348581 -0.765865 1.724773 O 1.587450 -0.719155 -0.799700 H 2.339068 -0.116101 -0.754750 O -2.131557 -0.692107 -0.447050 H -1.246010 1.350323 1.056120 H 0.423407 1.538193 1.566418 H -0.451339 1.430063 -1.377137 H 1.148478 1.865274 -0.782525 H -0.218784 2.921209 -0.466335 Rotational constants (GHz): 3.0602500 2.4438800 1.8123900 Vibrational harmonic frequencies (cm-1): 54.0810 88.3332 152.6977 202.2973 225.0481 260.5804 281.7046 347.7265 426.6845 560.7540 683.0614 772.8158 805.1322 897.4720 967.3000 1041.2849 1057.5881 1124.7713 1172.4093 1236.0046 1309.9898 1346.5695 1377.7082 1403.7654 1423.1846 1476.2718 1497.5688 1508.1357 1983.5878 3064.0220 3074.0705 3076.4041 3108.0375 3142.8640 3153.5374 3829.8020 Zero-point correction (Hartree): 0.109656 butyl2OOH1oxo.mpmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14132613 Electronic state : 2-A Cartesian coordinates (Angs): C -0.030947 -0.244532 0.639875 C 0.375804 1.225334 0.672475 C 0.044506 1.952981 -0.623568 C -1.535666 -0.353255 0.454059 O 0.573886 -0.976424 -0.411555 H 0.198636 -0.726913 1.594119 O 1.956880 -1.090516 -0.086213 H 2.365369 -0.582335 -0.797781 O -2.139753 -0.876105 -0.400379 H -0.132916 1.690247 1.517767 H 1.444616 1.264300 0.880465 H -1.031145 1.962208 -0.804799 H 0.518048 1.468510 -1.477016 H 0.387117 2.985185 -0.584631 Rotational constants (GHz): 3.0684900 2.3923000 1.6232700 Vibrational harmonic frequencies (cm-1): 66.6000 84.5374 149.9236 197.7673 216.8020 238.6012 277.5357 335.7506 441.3858 581.2095 670.5813 765.8308 833.6877 901.6086 989.1222 1031.0578 1070.3588 1115.4052 1150.8255 1268.8557 1304.8276 1347.3367 1374.1555 1397.0651 1422.0827 1484.8827 1502.1943 1506.2139 1995.3338 3066.1774 3069.3144 3086.3113 3118.8277 3139.1970 3147.5980 3824.1545 Zero-point correction (Hartree): 0.109746 butyl2OOH1oxo.mpph ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14191968 Electronic state : 2-A Cartesian coordinates (Angs): C 0.004260 -0.226993 0.630105 C 0.261357 1.275964 0.656959 C -0.174907 1.963290 -0.629448 C -1.483091 -0.495814 0.466650 O 0.668115 -0.881870 -0.435947 H 0.295955 -0.682816 1.581224 O 2.064738 -0.795904 -0.155704 H 2.300868 -1.730729 -0.120525 O -2.038589 -1.097816 -0.368776 H -0.267435 1.686452 1.518241 H 1.327735 1.417553 0.827435 H -1.249719 1.859870 -0.786701 H 0.335261 1.529849 -1.488021 H 0.057513 3.025853 -0.593831 Rotational constants (GHz): 3.0546600 2.4036700 1.6170600 Vibrational harmonic frequencies (cm-1): 63.7578 84.6943 151.3743 196.0241 215.3609 234.0808 277.6719 333.3402 439.6467 578.5286 670.3328 769.6938 834.7236 903.3785 989.9229 1027.6634 1071.6527 1117.5192 1152.9463 1268.3735 1304.5214 1352.4731 1374.7114 1398.6171 1421.6440 1480.8032 1503.6202 1507.1438 1993.4433 3058.6049 3067.0929 3084.4946 3123.4922 3141.6650 3152.7469 3830.4212 Zero-point correction (Hartree): 0.109753 butyl2OOH1oxo.mppm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14258855 Electronic state : 2-A Cartesian coordinates (Angs): C -0.006994 -0.453163 0.345328 C -0.084544 1.018082 0.734085 C -0.189165 1.941478 -0.472551 C -1.280881 -0.890666 -0.371972 O 1.038718 -0.738897 -0.565158 H 0.088012 -1.092921 1.229639 O 2.253170 -0.467418 0.124688 H 2.689598 -1.326084 0.072910 O -2.369805 -0.817523 0.054474 H -0.946268 1.133517 1.393039 H 0.807621 1.249664 1.315463 H -1.094242 1.741274 -1.047308 H 0.667165 1.809253 -1.131448 H -0.219044 2.981611 -0.153671 Rotational constants (GHz): 3.6525400 2.0675100 1.5203400 Vibrational harmonic frequencies (cm-1): 62.8619 93.8789 149.9998 162.2219 219.8873 230.4094 260.4556 313.0301 449.4286 550.1407 594.8125 778.8027 834.3125 909.1756 995.2012 1047.2342 1055.1928 1116.6575 1170.1449 1245.8808 1302.1888 1344.9327 1371.0734 1408.7045 1420.4358 1479.7430 1502.3472 1506.6437 1990.5169 3042.2156 3069.4259 3082.2358 3120.2068 3141.3632 3153.2753 3834.2497 Zero-point correction (Hartree): 0.109373 butyl2OOH1oxo.mptm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14210346 Electronic state : 2-A Cartesian coordinates (Angs): C -0.013333 -0.466684 0.346487 C -0.063701 1.004662 0.738266 C -0.161146 1.935336 -0.463867 C -1.295053 -0.879620 -0.371025 O 1.029118 -0.783731 -0.557795 H 0.067589 -1.109524 1.229161 O 2.244824 -0.639590 0.163856 H 2.670848 0.082550 -0.313682 O -2.384783 -0.753227 0.040989 H -0.921424 1.134975 1.399201 H 0.830193 1.220611 1.323824 H -1.080292 1.761198 -1.023927 H 0.675258 1.784759 -1.145725 H -0.156051 2.975640 -0.144425 Rotational constants (GHz): 3.6488600 2.0653200 1.5197400 Vibrational harmonic frequencies (cm-1): 70.5436 93.3737 148.7006 174.4261 218.8352 228.2535 261.8937 313.7505 450.0564 552.7406 595.3357 776.6634 832.4840 909.5672 995.3377 1046.8315 1057.7671 1114.4071 1168.1560 1247.6010 1303.1970 1342.0247 1371.2782 1405.9059 1420.5786 1482.8837 1501.5541 1505.6968 1990.1105 3052.1629 3069.0264 3082.5602 3116.3656 3139.6723 3147.9693 3827.3941 Zero-point correction (Hartree): 0.109386 butyl2OOH1oxo.mtmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14274064 Electronic state : 2-A Cartesian coordinates (Angs): C -0.015183 -0.232328 0.660361 C 1.477692 -0.529731 0.597560 C 2.123752 -0.071030 -0.704377 C -0.236960 1.284088 0.548427 O -0.632303 -0.949502 -0.381531 H -0.435784 -0.531777 1.623621 O -2.037719 -0.792283 -0.231915 H -2.312504 -1.704379 -0.077435 O -0.800098 1.870243 -0.291864 H 1.941028 -0.034226 1.451061 H 1.603518 -1.604003 0.732647 H 2.023045 1.007350 -0.831562 H 1.660599 -0.555243 -1.561795 H 3.185247 -0.311374 -0.705892 Rotational constants (GHz): 3.5118200 2.2442500 1.6620900 Vibrational harmonic frequencies (cm-1): 82.6164 108.3860 123.0405 176.6846 204.7566 238.5840 276.3052 359.5298 391.1165 588.4488 691.2382 743.7437 808.0938 923.0099 973.3152 1054.7225 1073.0694 1119.5218 1176.4191 1263.8484 1310.2841 1359.6196 1373.2975 1410.8336 1423.7429 1479.5930 1504.7468 1508.1136 1999.5457 3068.7793 3071.5509 3083.8930 3120.9884 3142.5570 3155.2074 3828.2289 Zero-point correction (Hartree): 0.109847 butyl2OOH1oxo.mtmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14388910 Electronic state : 2-A Cartesian coordinates (Angs): C -0.178094 0.011317 0.510561 C 1.186069 -0.636592 0.708807 C 1.850628 -1.060794 -0.596462 C -0.031563 1.265931 -0.369293 O -1.015977 -0.938705 -0.090961 H -0.606691 0.348125 1.460431 O -2.288904 -0.328772 -0.258491 H -2.831714 -0.845639 0.349901 O 0.499531 2.259293 -0.045685 H 1.806663 0.083819 1.242282 H 1.045789 -1.497413 1.363869 H 2.030825 -0.201405 -1.242529 H 1.226164 -1.766660 -1.140128 H 2.809515 -1.534523 -0.394410 Rotational constants (GHz): 3.0166000 2.3538400 1.5204700 Vibrational harmonic frequencies (cm-1): 74.7610 92.2864 136.1937 165.0887 198.8378 257.8426 284.1251 318.4237 431.0583 559.3539 593.2764 773.8431 822.6057 922.3881 987.6721 1049.8706 1068.9825 1116.3251 1192.6177 1247.7911 1310.0938 1350.3134 1368.0011 1406.4588 1421.8672 1479.7564 1503.6392 1507.5377 1984.1263 3042.8151 3072.0714 3078.3924 3117.7606 3142.2809 3156.5387 3820.9224 Zero-point correction (Hartree): 0.109479 butyl2OOH1oxo.mtph ~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.60817602 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.54491142 T1 diagnostic: 0.016104 E(MP2/Aug-CC-pVTZ) (Hartree): -381.51178017 E(MP3/Aug-CC-pVTZ) (Hartree): -381.53387984 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.51405922 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.53513451 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.13169003 E(UHF/Aug-CC-pVTZ) (Hartree): -380.12801168 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14796097 Electronic state : 2-A Cartesian coordinates (Angs): C 0.047217 -0.229349 0.665940 C 1.557651 -0.387496 0.594042 C 2.142515 0.097427 -0.727066 C -0.345972 1.249507 0.506449 O -0.519847 -1.017957 -0.351032 H -0.342331 -0.536084 1.640573 O -1.923170 -1.041196 -0.164254 H -2.205705 -0.276257 -0.687266 O -1.120048 1.688407 -0.258348 H 1.981228 0.171024 1.429035 H 1.783812 -1.441523 0.752849 H 1.928025 1.155903 -0.883005 H 1.727605 -0.459202 -1.565037 H 3.223426 -0.028431 -0.734263 Rotational constants (GHz): 3.6923700 2.1971500 1.6685700 Vibrational harmonic frequencies (cm-1): 85.1249 121.4978 168.3391 210.1304 248.5084 280.3097 348.8568 383.8162 411.7775 595.2269 684.6723 733.1709 800.5158 928.9762 976.8283 1054.2478 1076.2050 1124.4713 1178.0605 1269.1018 1308.5161 1346.2321 1374.8360 1422.1380 1431.8682 1478.2387 1504.3016 1508.1593 1977.4317 3067.3782 3068.8457 3086.1211 3122.9606 3141.1673 3156.0716 3769.9253 Zero-point correction (Hartree): 0.110364 butyl2OOH1oxo.mtpm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14682673 Electronic state : 2-A Cartesian coordinates (Angs): C -0.183987 -0.010297 0.537789 C 1.193330 -0.636551 0.699770 C 1.837717 -1.031173 -0.624562 C -0.097050 1.274378 -0.310474 O -1.019841 -0.951923 -0.079977 H -0.610954 0.294056 1.498356 O -2.327876 -0.408276 -0.110601 H -2.342226 0.029284 -0.973753 O 0.541077 2.224478 -0.064296 H 1.813554 0.085672 1.230997 H 1.077361 -1.509004 1.343782 H 1.980486 -0.161306 -1.266560 H 1.220909 -1.751259 -1.158562 H 2.813933 -1.479815 -0.450403 Rotational constants (GHz): 3.0669400 2.3361000 1.5287800 Vibrational harmonic frequencies (cm-1): 84.9063 108.3690 148.2266 203.8470 224.0657 279.8490 315.0856 334.7467 444.2080 556.2349 604.6023 764.8910 800.5578 923.1085 988.7626 1047.9866 1071.6756 1118.3693 1193.7170 1249.6040 1307.6552 1344.0732 1368.6300 1416.6383 1421.2444 1478.3524 1504.5377 1508.4636 1992.3862 3056.4642 3070.3886 3080.7994 3119.7706 3141.0424 3155.2352 3783.8315 Zero-point correction (Hartree): 0.109836 butyl2OOH1oxo.pmmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14638212 Electronic state : 2-A Cartesian coordinates (Angs): C 0.128248 -0.069849 0.588649 C 1.243784 -0.599786 -0.305826 C 2.537901 0.185094 -0.136414 C -0.300792 1.331330 0.129128 O -0.982420 -0.928493 0.704049 H 0.485405 0.037027 1.615894 O -1.506542 -1.168560 -0.591395 H -2.163868 -0.461451 -0.668637 O -1.371646 1.649574 -0.230592 H 1.385560 -1.645934 -0.033703 H 0.910438 -0.580341 -1.342373 H 2.887073 0.148264 0.896095 H 2.405232 1.231833 -0.408064 H 3.320172 -0.230306 -0.768934 Rotational constants (GHz): 3.6991900 2.1255300 1.5728200 Vibrational harmonic frequencies (cm-1): 77.6530 117.1887 163.9757 202.0916 229.4065 296.4807 341.6329 408.0135 439.1290 522.9963 722.4269 761.1414 841.0550 899.5000 979.5525 1050.8754 1078.8753 1129.6277 1150.4830 1244.3264 1311.0726 1330.5099 1375.9712 1418.9659 1430.3003 1496.7197 1504.1778 1511.9849 1977.2818 3066.3935 3086.3565 3090.3444 3123.2072 3143.7950 3146.3725 3773.5560 Zero-point correction (Hartree): 0.110362 butyl2OOH1oxo.pmmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14561816 Electronic state : 2-A Cartesian coordinates (Angs): C -0.168351 -0.033148 0.543477 C 0.573295 -1.094251 -0.264890 C 2.079328 -1.046238 -0.048467 C 0.047416 1.357433 -0.072858 O -1.544410 -0.284660 0.688506 H 0.201599 0.009735 1.572328 O -2.117892 -0.361344 -0.606816 H -2.388299 0.555512 -0.756851 O 1.051236 1.956328 -0.145652 H 0.164712 -2.054496 0.053562 H 0.326617 -0.979035 -1.319649 H 2.328401 -1.194951 1.002774 H 2.497467 -0.090847 -0.361504 H 2.567916 -1.831277 -0.622537 Rotational constants (GHz): 3.4200900 2.1635900 1.5218400 Vibrational harmonic frequencies (cm-1): 83.0785 100.9886 164.2352 198.8812 230.7108 268.3900 337.6290 354.5087 419.6723 469.7462 657.1591 770.0669 851.6079 904.7357 981.3943 1042.6690 1067.7839 1137.1036 1140.4328 1230.7110 1305.7059 1324.8335 1374.9121 1415.2198 1422.0068 1492.4297 1506.6380 1512.0221 1989.7315 3069.1791 3073.1136 3080.4731 3121.7839 3142.1824 3151.1264 3785.1872 Zero-point correction (Hartree): 0.109758 butyl2OOH1oxo.pmph ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14127378 Electronic state : 2-A Cartesian coordinates (Angs): C 0.099254 -0.013505 0.553978 C 1.233909 -0.611686 -0.268464 C 2.532432 0.168399 -0.108140 C -0.305518 1.361856 -0.000457 O -1.006892 -0.869330 0.725190 H 0.436052 0.176196 1.577255 O -1.529402 -1.170597 -0.563255 H -1.338314 -2.113993 -0.631497 O -1.382734 1.752017 -0.231957 H 1.364178 -1.640891 0.070775 H 0.936995 -0.646020 -1.316317 H 2.854047 0.182891 0.933797 H 2.412021 1.199702 -0.437159 H 3.326789 -0.284992 -0.698184 Rotational constants (GHz): 3.4966200 2.1508100 1.5356500 Vibrational harmonic frequencies (cm-1): 87.5076 105.1514 130.4100 188.5950 210.9865 225.9808 295.6740 328.3975 435.3834 528.9417 714.5460 751.6254 835.3329 906.1373 978.6966 1050.6356 1076.3415 1132.3603 1154.7309 1247.0088 1311.8634 1330.3130 1377.3571 1407.0474 1417.4396 1496.9800 1504.0860 1512.4169 2001.6232 3066.9707 3073.9737 3077.8899 3118.3181 3140.1957 3147.2964 3826.3144 Zero-point correction (Hartree): 0.109795 butyl2OOH1oxo.pmpm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14246920 Electronic state : 2-A Cartesian coordinates (Angs): C -0.172929 0.015637 0.538185 C 0.504244 -1.097572 -0.257816 C 2.006924 -1.160067 -0.019631 C 0.136461 1.386279 -0.080327 O -1.560031 -0.156584 0.691585 H 0.196797 0.043124 1.567611 O -2.143115 -0.139264 -0.606295 H -2.464889 -1.045609 -0.684926 O 1.194712 1.879795 -0.188398 H 0.030948 -2.031162 0.054442 H 0.287911 -0.962609 -1.317566 H 2.227535 -1.327426 1.035083 H 2.494658 -0.235925 -0.324012 H 2.446309 -1.977622 -0.588227 Rotational constants (GHz): 3.4491800 2.1450000 1.5183700 Vibrational harmonic frequencies (cm-1): 72.9796 99.9307 154.2505 193.1112 203.3342 231.5908 318.4731 345.0405 412.0286 472.7022 656.1788 777.9673 855.2820 911.2897 980.9124 1042.5540 1068.6534 1135.1444 1144.2300 1233.8297 1308.0710 1322.2776 1372.0721 1405.1537 1421.0356 1494.7080 1505.2434 1512.7779 1980.9966 3065.3690 3070.2661 3073.7087 3114.0658 3140.3304 3154.1847 3825.7064 Zero-point correction (Hartree): 0.109524 butyl2OOH1oxo.ppph ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14107294 Electronic state : 2-A Cartesian coordinates (Angs): C -0.063552 0.009603 0.290393 C 1.063811 -0.652190 -0.494994 C 2.421497 -0.471794 0.169604 C 0.081977 1.521973 0.243839 O -1.344061 -0.307095 -0.222544 H -0.007404 -0.273431 1.347083 O -1.577295 -1.680177 0.086171 H -2.366670 -1.611149 0.636691 O -0.682454 2.322364 -0.135975 H 0.810252 -1.708857 -0.570898 H 1.064983 -0.244548 -1.507086 H 2.420940 -0.893282 1.175537 H 2.688713 0.581551 0.247500 H 3.197273 -0.976568 -0.403093 Rotational constants (GHz): 2.6813900 2.4833800 1.3784100 Vibrational harmonic frequencies (cm-1): 86.1404 97.0258 137.5501 189.1234 199.5323 224.2521 264.1175 346.6508 457.8647 507.2953 647.7084 757.2762 857.0867 919.3763 1021.1635 1053.1939 1073.9168 1124.0889 1142.3059 1254.2395 1325.4491 1333.2468 1379.6309 1400.4370 1420.0770 1497.2303 1504.2603 1512.2449 1993.1604 3049.6603 3065.4138 3080.6879 3121.8173 3139.7904 3146.8910 3830.8636 Zero-point correction (Hartree): 0.109718 butyl2OOH1oxo.pppm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14202575 Electronic state : 2-A Cartesian coordinates (Angs): C 0.196182 -0.220683 0.176261 C -0.273701 1.079801 -0.467725 C -1.511807 1.656210 0.204029 C -0.741459 -1.358776 -0.199363 O 1.466995 -0.632343 -0.296248 H 0.213562 -0.141775 1.269195 O 2.408327 0.303384 0.213667 H 2.960588 -0.268862 0.759778 O -1.853444 -1.499306 0.143667 H 0.561735 1.775997 -0.395853 H -0.449688 0.896297 -1.529135 H -1.321764 1.858430 1.258674 H -2.357467 0.973300 0.139453 H -1.797277 2.593417 -0.270005 Rotational constants (GHz): 3.6054300 2.0119900 1.3819000 Vibrational harmonic frequencies (cm-1): 83.5556 109.4806 153.5688 211.4585 213.1267 231.2367 279.1555 351.9190 431.7937 468.0153 564.5059 768.1785 869.4004 922.2479 1032.2953 1049.8946 1069.8157 1132.3590 1145.3532 1240.5234 1319.1215 1326.4206 1377.8552 1409.3265 1422.0169 1491.9026 1505.3505 1511.6021 1988.6731 3041.3807 3068.4644 3076.5895 3119.2404 3140.1115 3151.2788 3827.7786 Zero-point correction (Hartree): 0.109591 butyl2OOH1oxo.ppth ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14057156 Electronic state : 2-A Cartesian coordinates (Angs): C 0.066951 0.016257 -0.309013 C -1.026652 -0.688877 0.487152 C -2.402783 -0.534800 -0.146647 C -0.132422 1.521120 -0.237995 O 1.371517 -0.256354 0.167574 H 0.003804 -0.256571 -1.367309 O 1.675530 -1.594176 -0.222386 H 1.824679 -2.012168 0.634159 O 0.599787 2.341178 0.162185 H -0.751199 -1.742182 0.534266 H -1.020729 -0.299870 1.506945 H -2.408741 -0.934055 -1.161367 H -2.700810 0.511713 -0.196181 H -3.152238 -1.074246 0.429520 Rotational constants (GHz): 2.6863500 2.4778500 1.3805900 Vibrational harmonic frequencies (cm-1): 82.2277 96.2912 132.6905 189.5051 191.9395 225.1133 260.5897 344.3034 456.4286 509.8868 648.5026 758.2257 858.0404 921.1123 1024.3959 1054.5913 1073.6776 1123.0107 1140.7893 1257.2946 1323.7137 1331.7289 1376.6453 1398.0085 1419.7739 1496.3373 1504.5158 1511.5280 1994.7447 3058.4756 3067.0745 3076.2956 3118.7852 3139.3788 3147.1939 3831.6689 Zero-point correction (Hartree): 0.109681 butyl2OOH1oxo.pptm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14163574 Electronic state : 2-A Cartesian coordinates (Angs): C -0.192310 -0.229646 -0.189022 C 0.247437 1.077976 0.461417 C 1.487090 1.674774 -0.190063 C 0.762082 -1.350261 0.196706 O -1.461703 -0.673682 0.257126 H -0.199049 -0.151022 -1.281370 O -2.421085 0.186674 -0.344058 H -2.864544 0.549972 0.431487 O 1.885201 -1.462567 -0.119223 H -0.593184 1.766372 0.369549 H 0.409830 0.900567 1.526367 H 1.311653 1.868623 -1.248589 H 2.342406 1.006409 -0.107461 H 1.747794 2.618622 0.285034 Rotational constants (GHz): 3.6163100 2.0045600 1.3815600 Vibrational harmonic frequencies (cm-1): 81.9173 107.4515 151.1784 195.3855 212.6910 229.8557 273.1590 351.4101 433.1727 464.9343 565.9528 769.3745 868.8527 923.8899 1033.5533 1049.6464 1071.3341 1130.4452 1145.0797 1243.4433 1316.8281 1324.5991 1375.9912 1407.1163 1421.5211 1490.6337 1504.7613 1511.1618 1989.1282 3051.7932 3068.1873 3072.9532 3112.8783 3140.8728 3152.8752 3835.4447 Zero-point correction (Hartree): 0.109533 butyl2OOH1oxo.ptmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14405824 Electronic state : 2-A Cartesian coordinates (Angs): C -0.169462 -0.213509 0.182596 C 1.005110 -1.034578 -0.335209 C 2.331494 -0.616627 0.284579 C -0.078913 1.211989 -0.381339 O -1.338189 -0.849113 -0.260700 H -0.163536 -0.137264 1.276131 O -2.435710 -0.065340 0.190445 H -2.848776 -0.660211 0.828686 O 0.605306 2.074978 0.018887 H 0.784116 -2.077241 -0.103581 H 1.035030 -0.948474 -1.422294 H 2.307313 -0.728576 1.368600 H 2.567645 0.422087 0.059882 H 3.137585 -1.238175 -0.100252 Rotational constants (GHz): 3.7196100 2.0117600 1.3948600 Vibrational harmonic frequencies (cm-1): 75.0812 110.0156 149.2359 202.8287 224.2893 243.6556 295.6253 386.6689 396.3901 479.6086 586.6135 762.4791 853.5605 942.0915 1013.7503 1056.2452 1089.1845 1121.5052 1182.5343 1244.9972 1316.4754 1327.8576 1375.4671 1404.0726 1424.8250 1494.4782 1506.4670 1512.2517 1984.3861 3034.8711 3072.0208 3077.0870 3114.9767 3143.4206 3153.5550 3819.1536 Zero-point correction (Hartree): 0.109757 butyl2OOH1oxo.ptph ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14753574 Electronic state : 2-A Cartesian coordinates (Angs): C 0.119260 -0.244911 0.243652 C 1.442233 -0.543240 -0.445129 C 2.623172 0.104758 0.265381 C -0.214871 1.252971 0.154368 O -0.870981 -1.020760 -0.383455 H 0.166044 -0.479377 1.311843 O -2.062712 -0.918512 0.374939 H -2.492670 -0.152287 -0.033134 O -1.216657 1.720471 -0.239105 H 1.551346 -1.627282 -0.463647 H 1.381547 -0.207862 -1.481385 H 2.695736 -0.242303 1.296275 H 2.528701 1.189627 0.281347 H 3.553328 -0.147577 -0.239968 Rotational constants (GHz): 4.1800000 1.9132500 1.4292000 Vibrational harmonic frequencies (cm-1): 83.1906 120.5937 169.3230 208.7613 231.8376 259.7387 378.2469 407.8116 425.1034 519.9606 673.6078 723.8937 825.8850 944.4646 1011.5417 1055.2191 1089.4794 1134.7061 1171.4477 1251.6478 1309.8312 1331.6106 1376.1949 1418.9356 1431.6673 1497.6788 1503.3864 1512.9144 1977.0977 3059.8370 3069.7174 3080.9440 3120.4955 3142.4385 3150.0559 3768.3844 Zero-point correction (Hartree): 0.110349 butyl2OOH1oxo.ptpm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14672585 Electronic state : 2-A Cartesian coordinates (Angs): C -0.171300 -0.229871 0.200784 C 1.014134 -1.004045 -0.362054 C 2.336426 -0.602463 0.276369 C -0.143482 1.220791 -0.304253 O -1.335305 -0.874284 -0.244328 H -0.155597 -0.190090 1.295107 O -2.442690 -0.197007 0.326085 H -2.679569 0.423261 -0.377702 O 0.621687 2.058947 -0.015857 H 0.804349 -2.059123 -0.182405 H 1.042630 -0.864892 -1.443842 H 2.314339 -0.770191 1.353145 H 2.561005 0.448511 0.103286 H 3.148636 -1.195200 -0.139868 Rotational constants (GHz): 3.7457800 2.0031500 1.3957500 Vibrational harmonic frequencies (cm-1): 76.5464 117.6498 160.4666 208.1727 237.5813 252.3605 336.0876 383.1077 413.1412 473.0907 594.2941 755.9317 838.1279 943.0266 1016.7826 1052.0953 1088.0353 1121.5796 1182.5354 1243.7290 1311.5333 1325.9582 1374.0636 1414.0189 1424.4406 1494.2760 1506.8837 1512.4157 1991.0525 3050.9776 3072.0441 3076.9914 3114.6883 3143.5911 3154.6492 3787.8487 Zero-point correction (Hartree): 0.109921 butyl2OOH1oxo.ptth ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14220235 Electronic state : 2-A Cartesian coordinates (Angs): C 0.075916 -0.250744 0.247147 C 1.382515 -0.573602 -0.467449 C 2.601195 -0.045981 0.278692 C -0.142954 1.269654 0.254334 O -0.945675 -0.937045 -0.433870 H 0.112964 -0.565015 1.294309 O -2.145533 -0.758037 0.309621 H -2.361541 -1.670769 0.536318 O -1.003959 1.870806 -0.259576 H 1.432747 -1.658214 -0.563975 H 1.337381 -0.162200 -1.476735 H 2.651078 -0.460222 1.285976 H 2.574860 1.039236 0.363290 H 3.513812 -0.324569 -0.244928 Rotational constants (GHz): 3.9635200 1.9405200 1.4280500 Vibrational harmonic frequencies (cm-1): 75.6559 97.7675 126.2817 195.7892 209.6403 228.9999 252.2918 366.7530 409.6968 522.4841 685.2359 724.7460 833.8343 940.4826 1007.3786 1057.0476 1086.0004 1129.4530 1165.2567 1250.3282 1313.6125 1340.7260 1377.4046 1410.6578 1420.2556 1497.9077 1503.1594 1512.7654 2000.0739 3061.3321 3068.9987 3079.3905 3117.7999 3140.7076 3149.7465 3826.0561 Zero-point correction (Hartree): 0.109775 butyl2OOH1oxo.tmmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14749623 Electronic state : 2-A Cartesian coordinates (Angs): C -0.002764 -0.433852 0.543949 C -1.111341 -0.794934 -0.438721 C -2.421962 -0.117381 -0.066809 C 1.312422 -1.083465 0.091607 O 0.161841 0.949198 0.759335 H -0.230352 -0.824613 1.538034 O 0.372168 1.583311 -0.490847 H 1.336327 1.537457 -0.573841 O 2.280021 -0.521340 -0.262496 H -0.804028 -0.505145 -1.442947 H -1.211313 -1.880995 -0.430522 H -2.318661 0.965099 -0.109032 H -2.729882 -0.388837 0.943687 H -3.212457 -0.414522 -0.753465 Rotational constants (GHz): 4.2996900 2.0623600 1.6341000 Vibrational harmonic frequencies (cm-1): 77.7587 116.0675 172.9446 209.6977 262.3093 288.1385 349.6608 392.3443 415.6264 551.2742 717.2253 784.0476 847.4772 899.7037 965.9938 1024.6663 1081.0750 1139.0877 1152.5729 1243.1781 1302.1627 1355.0174 1381.3124 1417.8781 1429.4161 1485.1249 1500.1421 1509.3874 1975.9626 3069.0716 3085.0866 3094.2031 3124.2705 3142.3888 3156.5135 3767.5460 Zero-point correction (Hartree): 0.110460 butyl2OOH1oxo.tmmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14684227 Electronic state : 2-A Cartesian coordinates (Angs): C 0.196927 -0.086077 0.511448 C -0.593470 -1.016043 -0.402156 C -2.052641 -1.104757 0.022001 C 1.638821 0.045042 -0.003508 O -0.379045 1.184091 0.688437 H 0.257290 -0.486427 1.527927 O -0.513883 1.788410 -0.587970 H 0.315505 2.281450 -0.660304 O 2.415530 -0.821744 -0.129068 H -0.516781 -0.654552 -1.426901 H -0.108793 -1.992185 -0.363913 H -2.531879 -0.130166 -0.046611 H -2.141820 -1.453704 1.051336 H -2.592164 -1.799457 -0.619434 Rotational constants (GHz): 3.3579800 2.1860800 1.5230500 Vibrational harmonic frequencies (cm-1): 73.5836 104.9048 154.2110 206.6947 234.9385 280.9468 310.5810 341.7177 467.5628 497.3763 651.1835 779.4477 849.9078 913.6405 969.6945 1025.1314 1066.6013 1128.2684 1157.6845 1223.2153 1300.6628 1350.5282 1378.7234 1411.0816 1415.1875 1486.2663 1499.7103 1507.9486 1993.0450 3068.9469 3073.3793 3087.0480 3125.7369 3142.0756 3155.9066 3783.9315 Zero-point correction (Hartree): 0.109847 butyl2OOH1oxo.tmph ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14182117 Electronic state : 2-A Cartesian coordinates (Angs): C 0.050861 -0.428655 0.487156 C -1.078510 -0.811780 -0.459575 C -2.418758 -0.261378 0.005814 C 1.374530 -1.036999 0.000990 O 0.152042 0.953448 0.746877 H -0.125129 -0.856616 1.477952 O 0.363568 1.618956 -0.492071 H -0.443367 2.143173 -0.568017 O 2.388264 -0.489522 -0.195810 H -0.837626 -0.454761 -1.460752 H -1.103894 -1.900647 -0.509053 H -2.410017 0.827570 0.045660 H -2.663490 -0.622717 1.005177 H -3.216205 -0.566188 -0.669252 Rotational constants (GHz): 4.2169800 2.0190100 1.5802600 Vibrational harmonic frequencies (cm-1): 81.4960 106.4039 140.1565 189.9544 200.9477 259.2359 281.5505 338.7295 415.2530 550.2929 708.5521 775.3331 828.2931 905.8097 963.5771 1024.8581 1077.8615 1138.7907 1152.0561 1242.9386 1299.8084 1350.8872 1381.8495 1406.2093 1420.0904 1487.0532 1500.8895 1503.9537 2001.3288 3067.4184 3080.6207 3087.5750 3118.3926 3139.9888 3146.3915 3820.6428 Zero-point correction (Hartree): 0.109797 butyl2OOH1oxo.tmpm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14349891 Electronic state : 2-A Cartesian coordinates (Angs): C 0.211886 -0.054076 0.518517 C -0.527683 -1.020831 -0.398271 C -1.972481 -1.222723 0.037257 C 1.665952 0.118789 0.052639 O -0.418792 1.191155 0.681923 H 0.266310 -0.444950 1.539314 O -0.452618 1.823993 -0.591607 H -1.400783 1.850070 -0.770962 O 2.415910 -0.752562 -0.175158 H -0.478830 -0.643941 -1.419818 H 0.019745 -1.963371 -0.381429 H -2.527504 -0.285231 0.018505 H -2.023832 -1.613086 1.054029 H -2.477144 -1.927129 -0.621754 Rotational constants (GHz): 3.2705000 2.2202800 1.5248400 Vibrational harmonic frequencies (cm-1): 77.8089 89.7162 159.0377 191.6945 220.3142 238.2307 292.2061 323.2924 464.2512 518.4866 642.9163 777.2801 841.0520 923.3339 969.8336 1026.9172 1065.9395 1125.9187 1160.6636 1223.7417 1299.0610 1346.6787 1378.2779 1404.4919 1417.9333 1488.5826 1500.6880 1505.0199 1984.3640 3066.8685 3071.5517 3087.8658 3120.3370 3141.3050 3143.6581 3818.9776 Zero-point correction (Hartree): 0.109599 butyl2OOH1oxo.tpmc ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13989994 Electronic state : 2-A Cartesian coordinates (Angs): C -0.278852 -0.196807 0.180329 C 0.043942 1.251809 -0.171068 C 1.505157 1.611415 0.063596 C -1.730659 -0.489580 -0.193284 O 0.520346 -1.139503 -0.512355 H -0.185347 -0.384172 1.253545 O 1.623028 -1.461681 0.323318 H 2.358149 -1.045004 -0.142329 O -2.670275 0.093042 0.195157 H -0.218901 1.422232 -1.216594 H -0.610630 1.883484 0.430975 H 2.154947 1.078216 -0.630705 H 1.816224 1.373423 1.080657 H 1.663245 2.675936 -0.101949 Rotational constants (GHz): 3.6790900 1.9907600 1.3805700 Vibrational harmonic frequencies (cm-1): 85.5097 96.3345 114.8917 200.9616 224.3325 237.1087 288.2993 353.4850 434.8668 479.1164 567.6735 782.2046 870.1710 925.6906 1000.6109 1056.7129 1062.6811 1123.5427 1157.7430 1231.1074 1301.5076 1348.8185 1382.0699 1398.9326 1415.8082 1484.8766 1498.8227 1516.5592 1986.5182 3064.0752 3068.8214 3074.3717 3112.0286 3135.8216 3142.0700 3828.7982 Zero-point correction (Hartree): 0.109473 butyl2OOH1oxo.tpmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13891822 Electronic state : 2-A Cartesian coordinates (Angs): C 0.235278 -0.133474 0.400082 C -0.648853 -1.293155 -0.051261 C -2.120336 -0.909193 -0.117813 C 1.688396 -0.594505 0.372688 O 0.102252 1.015270 -0.421397 H 0.010702 0.149317 1.430128 O -0.805475 1.906109 0.217824 H -1.585613 1.835104 -0.345945 O 2.570755 -0.197079 -0.283661 H -0.304640 -1.633036 -1.029831 H -0.496404 -2.117767 0.646371 H -2.294064 -0.172073 -0.902224 H -2.465738 -0.495056 0.829759 H -2.731405 -1.778938 -0.352556 Rotational constants (GHz): 3.6813500 2.0604000 1.4251300 Vibrational harmonic frequencies (cm-1): 71.3584 98.9220 112.8890 189.6261 224.8447 255.4734 282.7498 380.4871 435.5135 467.0303 657.1063 782.2452 874.6267 909.2391 990.3904 1042.0720 1078.7464 1131.6760 1136.0413 1254.2500 1303.4109 1353.8355 1383.3443 1392.7739 1415.7290 1484.1311 1498.9833 1518.0821 1996.6867 3063.0445 3070.6043 3090.7521 3110.9636 3135.2218 3143.0241 3823.7595 Zero-point correction (Hartree): 0.109716 butyl2OOH1oxo.tpth ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14018855 Electronic state : 2-A Cartesian coordinates (Angs): C 0.217168 -0.158591 0.382594 C -0.703823 -1.276754 -0.092944 C -2.165600 -0.853355 -0.084726 C 1.658290 -0.656978 0.370903 O 0.132898 0.996592 -0.436192 H -0.012104 0.119591 1.413831 O -0.847369 1.863237 0.129637 H -0.312938 2.644670 0.318132 O 2.568833 -0.253174 -0.242672 H -0.396094 -1.564519 -1.100111 H -0.542460 -2.140790 0.553510 H -2.326261 -0.004538 -0.746528 H -2.481485 -0.560004 0.916742 H -2.799758 -1.673578 -0.416734 Rotational constants (GHz): 3.7158700 2.0544700 1.4199700 Vibrational harmonic frequencies (cm-1): 63.2796 93.8890 112.6775 208.0018 235.1634 264.9563 267.3397 379.4478 432.6533 464.4313 656.3243 782.2326 868.8096 910.5660 989.6947 1036.1242 1078.0133 1135.2174 1137.8347 1250.9004 1300.0271 1350.7798 1381.3108 1405.1721 1418.9697 1481.8874 1499.6304 1507.5016 1993.4300 3066.7915 3071.0892 3081.5983 3110.9543 3140.3003 3154.2694 3821.9415 Zero-point correction (Hartree): 0.109701 butyl2OOH1oxo.tptm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14083680 Electronic state : 2-A Cartesian coordinates (Angs): C -0.273674 -0.184870 0.178861 C 0.051918 1.251288 -0.213112 C 1.496406 1.631162 0.084602 C -1.726135 -0.492260 -0.178239 O 0.512302 -1.144085 -0.507491 H -0.169858 -0.343332 1.256790 O 1.712022 -1.324238 0.235636 H 1.650357 -2.261638 0.457038 O -2.668883 0.083153 0.212647 H -0.157288 1.367481 -1.278066 H -0.641056 1.899512 0.325727 H 2.186748 1.012770 -0.484934 H 1.726195 1.500960 1.142162 H 1.670279 2.673689 -0.177721 Rotational constants (GHz): 3.7110000 1.9863000 1.3801300 Vibrational harmonic frequencies (cm-1): 87.1988 99.6369 115.7488 223.7036 227.0374 249.8327 282.0748 356.5042 430.6125 478.3010 564.3239 783.1527 868.6673 924.5206 1001.0947 1052.6538 1063.3581 1129.4651 1157.5993 1228.4980 1299.6262 1349.2716 1381.7080 1413.5565 1418.7965 1481.7648 1500.1044 1513.0362 1987.9732 3059.0938 3069.6637 3072.5892 3112.5529 3140.5353 3158.1690 3823.5957 Zero-point correction (Hartree): 0.109594 butyl2OOH1oxo.ttmh ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14255903 Electronic state : 2-A Cartesian coordinates (Angs): C -0.074606 -0.148583 0.389835 C -1.353343 -0.795528 -0.124486 C -2.555517 0.132147 -0.012199 C 1.051473 -1.194525 0.382797 O 0.205302 0.947089 -0.445881 H -0.190184 0.185232 1.424905 O 1.306353 1.644719 0.122615 H 0.908726 2.504362 0.307638 O 2.008426 -1.209924 -0.288272 H -1.189968 -1.094034 -1.161516 H -1.511068 -1.707173 0.452068 H -2.410975 1.031825 -0.606942 H -2.718285 0.430369 1.024190 H -3.456929 -0.366716 -0.363726 Rotational constants (GHz): 3.8352500 2.0302900 1.4309300 Vibrational harmonic frequencies (cm-1): 76.9684 98.3465 115.4560 195.9832 209.8047 246.6543 269.8287 335.7322 407.2872 522.4420 687.0414 773.1135 812.8315 940.5552 974.0832 1053.0550 1083.6334 1135.6406 1169.6026 1248.6876 1310.8208 1359.1851 1380.2644 1412.6080 1415.6011 1482.3250 1500.9596 1510.6317 2000.0658 3064.3502 3068.7975 3078.5439 3117.5839 3139.5100 3154.5821 3826.2937 Zero-point correction (Hartree): 0.109760 butyl2OOH1oxo.ttmm ~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14416028 Electronic state : 2-A Cartesian coordinates (Angs): C 0.068351 -0.046691 0.192212 C -1.174361 -0.789125 -0.278344 C -2.458806 -0.126463 0.203844 C 1.317092 -0.820307 -0.261603 O 0.033920 1.235772 -0.372251 H 0.111365 0.018826 1.285561 O 1.183395 1.928986 0.095516 H 0.783766 2.625021 0.631894 O 1.682604 -1.841415 0.181301 H -1.151929 -0.838726 -1.368005 H -1.100319 -1.810069 0.096737 H -2.548837 0.883724 -0.189954 H -2.481099 -0.071642 1.292700 H -3.325955 -0.698358 -0.122114 Rotational constants (GHz): 2.8596200 2.3420100 1.3655700 Vibrational harmonic frequencies (cm-1): 83.7923 92.0451 129.8476 206.7055 211.1250 256.0057 268.3414 316.3854 448.9397 512.2091 571.6422 772.7403 848.2893 950.4444 986.8525 1050.9085 1082.1666 1124.8387 1188.4296 1236.1791 1308.1949 1351.0857 1379.2491 1408.2579 1414.6009 1483.8622 1501.3979 1510.4358 1985.6348 3034.9037 3069.6618 3079.4269 3120.8497 3140.3446 3156.3379 3821.7715 Zero-point correction (Hartree): 0.109589 butyl2OOH1oxo.ttph ~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.60818809 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.54504462 T1 diagnostic: 0.016116 E(MP2/Aug-CC-pVTZ) (Hartree): -381.51167311 E(MP3/Aug-CC-pVTZ) (Hartree): -381.53404228 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.51395066 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.53530310 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.13253213 E(UHF/Aug-CC-pVTZ) (Hartree): -380.12887081 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14770730 Electronic state : 2-A Cartesian coordinates (Angs): C -0.112386 -0.179652 0.363738 C -1.412743 -0.766443 -0.161254 C -2.584507 0.189489 0.016493 C 1.016700 -1.220687 0.292714 O 0.193665 0.949705 -0.414888 H -0.199036 0.101039 1.418274 O 1.276065 1.630493 0.193181 H 2.037752 1.213304 -0.236081 O 2.058652 -1.082821 -0.228533 H -1.275513 -1.018302 -1.214398 H -1.586406 -1.700865 0.372616 H -2.415639 1.117203 -0.525864 H -2.726696 0.433760 1.069615 H -3.503890 -0.261406 -0.352390 Rotational constants (GHz): 4.1865800 1.9678400 1.4325700 Vibrational harmonic frequencies (cm-1): 81.2891 115.2478 165.0629 206.8192 253.0195 267.1836 353.7121 394.0068 424.1745 518.9803 681.5409 776.2807 797.4681 947.6550 975.5172 1054.9012 1086.0225 1144.8223 1171.6741 1251.4497 1306.6025 1345.3820 1381.1846 1417.5969 1430.8775 1483.1375 1501.1228 1511.2726 1977.3031 3059.4549 3071.1471 3077.3777 3117.2344 3141.7957 3158.1736 3769.7973 Zero-point correction (Hartree): 0.110300 butyl2OOH1oxo.ttpm ~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.60700316 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.54407333 T1 diagnostic: 0.015889 E(MP2/Aug-CC-pVTZ) (Hartree): -381.51060875 E(MP3/Aug-CC-pVTZ) (Hartree): -381.53316269 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.51295616 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.53441882 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.13197224 E(UHF/Aug-CC-pVTZ) (Hartree): -380.12816250 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14703054 Electronic state : 2-A Cartesian coordinates (Angs): C 0.054035 -0.031564 0.217627 C -1.200662 -0.734298 -0.279097 C -2.469856 -0.027489 0.180440 C 1.305373 -0.833383 -0.182271 O 0.087854 1.247301 -0.356437 H 0.073820 0.047311 1.309992 O 1.182479 1.944763 0.211972 H 1.892247 1.746338 -0.415435 O 1.554868 -1.934105 0.127452 H -1.160082 -0.784076 -1.368335 H -1.166693 -1.757534 0.095147 H -2.510063 0.989660 -0.202861 H -2.514161 0.018053 1.268781 H -3.350006 -0.563018 -0.171370 Rotational constants (GHz): 2.8387700 2.3672200 1.3660700 Vibrational harmonic frequencies (cm-1): 91.7313 98.4349 140.0601 205.9722 223.6835 264.4973 319.0142 330.8013 464.3189 507.7508 578.2425 773.2877 822.3522 949.5562 988.5056 1051.5150 1082.9938 1126.5584 1188.8238 1239.9294 1305.5425 1348.1644 1377.4742 1414.4164 1418.1163 1484.0341 1500.7201 1510.7353 1993.5154 3049.3109 3071.4469 3079.0369 3121.2942 3141.5932 3159.0314 3782.4316 Zero-point correction (Hartree): 0.109819 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.butyl2OOH1oxo.CO+OH+propanal.ttpm 1.261e+41 0.11 0.11 1.052e+41 21 TS.butyl2OOH1oxo.CO+OH+propanal.ttph 1.019e+41 0.11 0.11 8.431e+40 16.8 TS.butyl2OOH1oxo.CO+OH+propanal.ptph 7.695e+40 0.00 0.00 7.695e+40 15.3 TS.butyl2OOH1oxo.CO+OH+propanal.mtpm 7.337e+40 0.12 0.12 5.957e+40 11.9 TS.butyl2OOH1oxo.CO+OH+propanal.mtph 6.905e+40 0.12 0.12 5.630e+40 11.2 TS.butyl2OOH1oxo.CO+OH+propanal.ptpm 7.901e+40 0.35 0.35 4.408e+40 8.78 TS.butyl2OOH1oxo.CO+OH+propanal.tmmm 1.199e+41 0.84 0.84 2.903e+40 5.78 TS.butyl2OOH1oxo.CO+OH+propanal.tmmh 7.823e+40 0.93 0.93 1.628e+40 3.24 TS.butyl2OOH1oxo.CO+OH+propanal.pmmh 8.050e+40 1.00 1.00 1.478e+40 2.94 TS.butyl2OOH1oxo.CO+OH+propanal.pmmm 8.978e+40 1.11 1.11 1.377e+40 2.74 TS.butyl2OOH1oxo.CO+OH+propanal.mmmm 1.057e+41 3.13 3.13 5.385e+38 0.107 TS.butyl2OOH1oxo.CO+OH+propanal.mptt 2.436e+42 5.06 5.06 4.733e+38 0.0943 TS.butyl2OOH1oxo.CO+OH+propanal.mmmh 5.307e+40 3.03 3.03 3.163e+38 0.063 TS.butyl2OOH1oxo.CO+OH+propanal.mmpc 6.122e+40 3.18 3.18 2.844e+38 0.0567 TS.butyl2OOH1oxo.CO+OH+propanal.mptm 6.473e+41 5.23 5.23 9.510e+37 0.0189 Total 5.019e+41 100 TS.butyl2OOH1oxo.CO+OH+propanal.mmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12600281 Electronic state : 2-A Cartesian coordinates (Angs): C -0.168895 0.345321 0.965737 C -1.554123 0.059478 0.459806 C -1.675199 -0.937182 -0.694038 C 1.061461 -1.377461 0.536169 O 0.561671 1.357860 0.418473 H -0.005066 0.389172 2.036344 O 0.400470 1.377789 -0.991538 H 1.163665 0.851889 -1.273253 O 1.803953 -1.101426 -0.288452 H -2.132556 -0.307234 1.308052 H -1.992961 1.016119 0.161284 H -1.329380 -1.924895 -0.392931 H -1.094797 -0.614206 -1.554985 H -2.717116 -1.025561 -0.998422 Rotational constants (GHz): 2.9000500 2.3979800 1.8230000 Vibrational harmonic frequencies (cm-1): i318.3263 69.9897 91.9873 148.5720 198.3913 214.4885 244.0441 291.5225 330.8851 375.5663 433.2516 636.3320 767.1198 855.2927 877.3986 976.2024 1045.1528 1094.4048 1131.4151 1204.9083 1303.0045 1361.7183 1396.5201 1410.5701 1424.9192 1467.2537 1505.7939 1508.8748 2053.9584 3048.3376 3076.9162 3106.7085 3143.0127 3163.1081 3181.0869 3776.6068 Zero-point correction (Hartree): 0.106881 TS.butyl2OOH1oxo.CO+OH+propanal.mmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12548918 Electronic state : 2-A Cartesian coordinates (Angs): C 0.112170 -0.264819 0.894296 C 0.374804 1.202988 0.745780 C 0.622907 1.757758 -0.655552 C -1.545127 -0.676533 -0.441631 O 1.017609 -1.215458 0.542436 H -0.340310 -0.585733 1.827852 O 1.419147 -1.044398 -0.811192 H 0.638239 -1.381389 -1.278235 O -2.493537 -0.117379 -0.151377 H -0.495721 1.697605 1.182020 H 1.224643 1.453962 1.392473 H -0.164817 1.454530 -1.345239 H 1.571588 1.416375 -1.057478 H 0.632104 2.846174 -0.617691 Rotational constants (GHz): 2.9377900 2.1073200 1.6314900 Vibrational harmonic frequencies (cm-1): i296.3362 58.9357 72.2194 117.4867 180.6718 202.7510 286.1326 290.2294 326.0634 374.5347 385.2775 648.0856 782.4155 810.1294 860.4043 972.2179 1041.0002 1098.6999 1131.7496 1210.0932 1299.5727 1374.5758 1401.2570 1422.5117 1434.1624 1465.1018 1502.9815 1512.2440 2094.8071 3014.8251 3076.3304 3086.0299 3137.8515 3160.4001 3176.2258 3746.8777 Zero-point correction (Hartree): 0.106515 TS.butyl2OOH1oxo.CO+OH+propanal.mmpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12577270 Electronic state : 2-A Cartesian coordinates (Angs): C 0.206027 -0.245097 0.856454 C 0.537818 1.213308 0.694684 C 0.039334 1.900750 -0.577351 C -1.414675 -0.725524 -0.427339 O 1.105017 -1.184702 0.450264 H -0.209561 -0.585414 1.799329 O 1.557294 -0.867013 -0.857069 H 0.791910 -1.142897 -1.387352 O -2.450410 -0.499611 -0.007569 H 0.133383 1.735006 1.562622 H 1.626922 1.296781 0.745855 H -1.048775 1.912193 -0.620768 H 0.416567 1.400574 -1.466737 H 0.383323 2.933751 -0.596651 Rotational constants (GHz): 2.9113200 2.1590900 1.6102900 Vibrational harmonic frequencies (cm-1): i322.1225 70.4449 83.6502 128.7654 213.2795 220.1205 265.8178 299.0321 360.8863 374.9621 430.1438 628.1867 764.4049 843.0388 879.8724 981.5106 1042.4378 1093.5655 1130.2532 1199.1761 1302.0432 1357.5863 1396.1695 1414.8732 1431.6210 1467.8422 1506.3967 1509.2373 2081.1684 3052.7209 3077.2763 3105.0468 3144.6882 3159.0106 3169.6966 3732.5676 Zero-point correction (Hartree): 0.106886 TS.butyl2OOH1oxo.CO+OH+propanal.mptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12068336 Electronic state : 2-A Cartesian coordinates (Angs): C 0.094366 -0.471129 0.505962 C 0.060260 1.000592 0.753857 C 0.149708 1.831835 -0.520304 C -1.716255 -0.854015 -0.482680 O 0.974327 -0.956696 -0.418896 H -0.084205 -1.136842 1.348382 O 2.315964 -0.673265 0.071260 H 2.668892 -0.169377 -0.672591 O -2.622634 -0.413669 0.047365 H -0.859650 1.224210 1.297851 H 0.886690 1.254753 1.425822 H -0.670421 1.598418 -1.199117 H 1.081309 1.640030 -1.050840 H 0.107660 2.894151 -0.288344 Rotational constants (GHz): 3.7861600 1.7764200 1.3918600 Vibrational harmonic frequencies (cm-1): i395.4067 34.2969 45.1640 100.4670 138.5952 165.8297 182.5721 247.8734 262.2332 316.7256 477.9091 593.9999 758.4576 844.0344 860.5998 880.6192 1000.9678 1094.5074 1111.4106 1186.3789 1280.7062 1358.6271 1366.6225 1382.4153 1421.3549 1467.8351 1499.4657 1501.0255 2093.4499 3037.7221 3073.4367 3090.0858 3121.4013 3140.0668 3149.9647 3827.5381 Zero-point correction (Hartree): 0.105056 TS.butyl2OOH1oxo.CO+OH+propanal.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12094209 Electronic state : 2-A Cartesian coordinates (Angs): C -0.027367 -0.161662 0.745222 C 0.803301 1.076874 0.698468 C 0.995678 1.619923 -0.711512 C -1.895398 0.453675 0.126508 O 0.201806 -1.143293 -0.169601 H -0.338929 -0.528376 1.722295 O 1.618877 -1.510993 -0.109510 H 1.828004 -1.510798 -1.051851 O -2.565882 -0.327546 -0.358243 H 0.308829 1.817338 1.329424 H 1.773740 0.865606 1.156181 H 0.033634 1.837710 -1.175617 H 1.519243 0.902310 -1.340996 H 1.579796 2.537995 -0.692719 Rotational constants (GHz): 3.2302300 1.9859100 1.4595900 Vibrational harmonic frequencies (cm-1): i408.7671 6.8833 54.2111 121.5846 126.9708 144.7130 194.8874 240.8625 279.0777 328.3243 469.5114 602.4552 759.7700 788.5872 875.1520 883.4393 1001.0259 1096.0996 1114.7892 1191.2671 1284.2513 1352.8755 1372.1832 1383.0020 1416.9828 1464.9587 1500.6438 1501.8416 2095.3934 3054.2008 3073.2340 3098.5447 3112.3481 3141.6864 3149.7591 3830.4822 Zero-point correction (Hartree): 0.105051 TS.butyl2OOH1oxo.CO+OH+propanal.mtph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.58953522 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.52616151 T1 diagnostic: 0.017830 E(MP2/Aug-CC-pVTZ) (Hartree): -381.48749721 E(MP3/Aug-CC-pVTZ) (Hartree): -381.51211488 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.49229569 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.51531512 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.12113402 E(UHF/Aug-CC-pVTZ) (Hartree): -380.11487903 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13049661 Electronic state : 2-A Cartesian coordinates (Angs): C 0.178559 -0.425785 0.692919 C 1.655210 -0.246915 0.605103 C 2.124301 0.300095 -0.740214 C -0.626845 1.603279 0.486892 O -0.346817 -1.071075 -0.382979 H -0.292382 -0.678140 1.636484 O -1.715704 -1.344896 -0.141075 H -2.139210 -0.575758 -0.549845 O -1.484155 1.581775 -0.268064 H 1.940122 0.428755 1.412510 H 2.145064 -1.206376 0.805735 H 1.663741 1.266248 -0.946216 H 1.864298 -0.378049 -1.550550 H 3.204437 0.432838 -0.739375 Rotational constants (GHz): 3.1710200 2.1196600 1.5219700 Vibrational harmonic frequencies (cm-1): i289.4562 67.3067 99.4862 152.6887 168.8093 208.7514 214.6337 289.1800 333.6176 374.7037 435.0277 573.8334 763.7559 848.9258 922.9531 991.8100 1068.3473 1098.2788 1130.7355 1223.6524 1292.2027 1369.1682 1377.8873 1418.8018 1431.7530 1469.5928 1503.9518 1507.9704 2062.3284 3026.7600 3074.3528 3101.2363 3143.5681 3154.5866 3170.1796 3779.4507 Zero-point correction (Hartree): 0.106733 TS.butyl2OOH1oxo.CO+OH+propanal.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.58951723 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.52595759 T1 diagnostic: 0.017908 E(MP2/Aug-CC-pVTZ) (Hartree): -381.48791314 E(MP3/Aug-CC-pVTZ) (Hartree): -381.51208641 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.49277831 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.51527581 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.11971619 E(UHF/Aug-CC-pVTZ) (Hartree): -380.11331720 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13052467 Electronic state : 2-A Cartesian coordinates (Angs): C -0.260924 -0.246592 0.664054 C 1.086638 -0.882110 0.694410 C 1.630408 -1.231549 -0.688079 C 0.013943 1.664210 -0.301217 O -1.131389 -0.855079 -0.181724 H -0.711891 0.124578 1.579719 O -2.362171 -0.155451 -0.147901 H -2.136062 0.646419 -0.646912 O 0.983384 2.176982 0.009757 H 1.755682 -0.186590 1.205256 H 1.042873 -1.783854 1.315454 H 1.691999 -0.343991 -1.317278 H 0.989989 -1.954986 -1.188065 H 2.628436 -1.656944 -0.604234 Rotational constants (GHz): 2.7354700 2.2605100 1.4376500 Vibrational harmonic frequencies (cm-1): i290.3141 79.8720 99.3510 128.6984 148.7539 208.7157 240.8607 276.2834 340.9414 390.1872 440.8519 575.9884 765.4015 877.6130 918.3174 993.7819 1062.3147 1102.2620 1128.8351 1229.9958 1291.4328 1370.9190 1381.4353 1421.7124 1445.9618 1471.3252 1503.2070 1508.9083 2085.6534 3026.9139 3077.0403 3088.0562 3146.2655 3146.4507 3156.9702 3733.1720 Zero-point correction (Hartree): 0.106765 TS.butyl2OOH1oxo.CO+OH+propanal.pmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12889357 Electronic state : 2-A Cartesian coordinates (Angs): C 0.254270 -0.251365 0.652828 C 1.303276 -0.471513 -0.387156 C 2.529021 0.386660 -0.102123 C -0.580750 1.661068 0.069160 O -0.840682 -1.056855 0.713965 H 0.562738 -0.037322 1.671101 O -1.295674 -1.366262 -0.594984 H -2.000070 -0.711302 -0.705316 O -1.686465 1.519225 -0.181479 H 1.565221 -1.535183 -0.397528 H 0.900638 -0.248691 -1.375827 H 2.975190 0.123948 0.857288 H 2.259711 1.441856 -0.072822 H 3.284236 0.248735 -0.873162 Rotational constants (GHz): 3.2333000 2.0565900 1.4631100 Vibrational harmonic frequencies (cm-1): i312.8398 67.6014 94.6878 140.9497 157.6329 208.5564 247.3888 262.1982 340.3024 358.6191 399.6702 637.8392 750.1764 834.6308 903.9632 985.3516 1057.0889 1101.0734 1160.2848 1203.3198 1273.2090 1316.4945 1412.1871 1416.0379 1432.2334 1482.7552 1504.6357 1511.5868 2061.7514 3035.5702 3069.2855 3095.0747 3137.8927 3149.7908 3170.0673 3784.2356 Zero-point correction (Hartree): 0.106537 TS.butyl2OOH1oxo.CO+OH+propanal.pmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12865387 Electronic state : 2-A Cartesian coordinates (Angs): C -0.210988 -0.262265 0.621069 C 0.457006 -1.196241 -0.336833 C 1.951291 -1.294869 -0.055958 C 0.185851 1.658432 -0.228551 O -1.567798 -0.227526 0.707977 H 0.194705 -0.159661 1.623392 O -2.127762 -0.222713 -0.595759 H -1.958751 0.694115 -0.866601 O 1.221791 2.081044 -0.011395 H -0.021691 -2.177395 -0.245258 H 0.278802 -0.870376 -1.362762 H 2.134925 -1.674501 0.949294 H 2.431690 -0.320398 -0.140398 H 2.431513 -1.968570 -0.762614 Rotational constants (GHz): 2.8168500 2.1556700 1.4058700 Vibrational harmonic frequencies (cm-1): i313.0867 64.7860 90.8660 124.0509 175.7102 214.2020 255.9447 296.8637 315.6657 369.0152 371.8504 638.0616 742.2995 828.3183 906.6876 988.8007 1057.9955 1100.2932 1158.0708 1202.5237 1274.4717 1316.9448 1420.0199 1422.6145 1434.3724 1481.6197 1506.6240 1510.9867 2084.0088 3035.2196 3069.0544 3088.8336 3137.1152 3148.5005 3162.7381 3738.4639 Zero-point correction (Hartree): 0.106467 TS.butyl2OOH1oxo.CO+OH+propanal.ptph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.58968873 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.52628363 T1 diagnostic: 0.017893 E(MP2/Aug-CC-pVTZ) (Hartree): -381.48748750 E(MP3/Aug-CC-pVTZ) (Hartree): -381.51229135 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.49243913 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.51558699 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.12131896 E(UHF/Aug-CC-pVTZ) (Hartree): -380.11487033 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13055930 Electronic state : 2-A Cartesian coordinates (Angs): C 0.225171 -0.437277 0.240638 C 1.526560 -0.472204 -0.484655 C 2.619450 0.227555 0.313615 C -0.393916 1.633926 0.076716 O -0.768335 -1.079814 -0.428140 H 0.191774 -0.556007 1.319249 O -1.918366 -1.152367 0.396645 H -2.403279 -0.361483 0.117999 O -1.506097 1.671388 -0.184182 H 1.799387 -1.515499 -0.674605 H 1.403211 -0.001438 -1.462842 H 2.769433 -0.262252 1.275843 H 2.354500 1.267199 0.498111 H 3.563773 0.203823 -0.226224 Rotational constants (GHz): 3.5159300 1.8664500 1.3286500 Vibrational harmonic frequencies (cm-1): i312.8930 72.1701 94.4522 152.9780 172.7329 199.0477 229.0012 260.8750 342.2198 367.9347 432.8398 510.2928 759.0405 857.0054 940.2518 1015.8775 1078.3108 1104.2791 1168.0837 1221.9006 1274.9598 1310.6572 1404.6334 1414.6159 1432.3929 1484.1223 1504.1101 1512.9503 2058.1971 3035.9102 3071.7649 3078.5874 3141.1447 3154.6968 3157.6438 3777.6267 Zero-point correction (Hartree): 0.106603 TS.butyl2OOH1oxo.CO+OH+propanal.ptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13018647 Electronic state : 2-A Cartesian coordinates (Angs): C -0.204089 -0.476344 0.229303 C 1.013225 -0.966279 -0.480078 C 2.263922 -0.787467 0.372392 C -0.234733 1.628217 -0.020227 O -1.356098 -0.795551 -0.416353 H -0.264684 -0.535992 1.313099 O -2.450182 -0.297375 0.331169 H -2.376229 0.656243 0.160642 O 0.791257 2.115894 -0.125374 H 0.869650 -2.022515 -0.729898 H 1.115467 -0.437055 -1.430581 H 2.181726 -1.351740 1.301303 H 2.420546 0.260728 0.621895 H 3.143761 -1.142177 -0.160336 Rotational constants (GHz): 3.1645800 1.9762500 1.3202300 Vibrational harmonic frequencies (cm-1): i321.5179 60.1275 108.8195 143.6109 162.0541 203.8939 238.5664 295.5202 342.1318 397.1752 435.9339 513.0373 764.4506 886.6005 940.2028 1017.2750 1077.3217 1104.9691 1164.9773 1227.5486 1279.0583 1310.7707 1406.8627 1418.3146 1448.1424 1483.9460 1504.7616 1510.4831 2076.8838 3038.5123 3072.2985 3078.4904 3136.7899 3142.5030 3154.3772 3725.2273 Zero-point correction (Hartree): 0.106781 TS.butyl2OOH1oxo.CO+OH+propanal.tmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12921800 Electronic state : 2-A Cartesian coordinates (Angs): C -0.150810 -0.355911 0.692658 C -1.105803 -0.865495 -0.334097 C -2.496203 -0.241643 -0.184141 C 1.754713 -1.174674 0.023668 O 0.098686 0.981326 0.788568 H -0.197701 -0.748627 1.702598 O 0.162961 1.566484 -0.503209 H 1.116585 1.547682 -0.669389 O 2.422167 -0.311196 -0.313806 H -0.719250 -0.664244 -1.333015 H -1.150391 -1.948456 -0.217369 H -2.442259 0.837625 -0.316459 H -2.910720 -0.444088 0.803288 H -3.178165 -0.646477 -0.930614 Rotational constants (GHz): 4.1367200 1.8163400 1.4836000 Vibrational harmonic frequencies (cm-1): i289.9787 62.1752 93.4474 146.2047 159.2362 206.9307 228.4581 292.4599 325.7264 329.8510 493.2135 612.4832 776.5879 841.3141 891.1930 966.8055 1018.6209 1079.5300 1163.5475 1207.4204 1297.8253 1339.1337 1399.5371 1414.7344 1430.0513 1480.1186 1499.3391 1509.1098 2063.8888 3067.3617 3084.0437 3120.5908 3139.5922 3151.7409 3178.1505 3784.3376 Zero-point correction (Hartree): 0.106743 TS.butyl2OOH1oxo.CO+OH+propanal.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.12918989 Electronic state : 2-A Cartesian coordinates (Angs): C -0.006723 -0.088130 0.640942 C -0.689882 -1.011619 -0.314121 C -2.201551 -1.061445 -0.073469 C 1.962680 0.079458 -0.210703 O -0.390271 1.216693 0.713528 H 0.203173 -0.428613 1.650078 O -0.534902 1.745699 -0.595333 H 0.393389 1.877821 -0.845718 O 2.611796 -0.843190 -0.054514 H -0.494118 -0.697119 -1.339309 H -0.244294 -1.998806 -0.185978 H -2.637688 -0.074308 -0.216683 H -2.425400 -1.389482 0.941357 H -2.675198 -1.752703 -0.769095 Rotational constants (GHz): 3.3809600 1.8411500 1.3689400 Vibrational harmonic frequencies (cm-1): i289.4736 60.4575 75.7650 114.7991 160.0610 213.9576 251.1249 295.7888 311.3595 360.3439 465.2231 613.7884 769.1701 827.1298 893.4923 970.1860 1016.5562 1078.4132 1161.1351 1205.3318 1298.7053 1341.0923 1398.7928 1420.3008 1431.7609 1478.8270 1499.8411 1507.5281 2092.1678 3067.4987 3079.2577 3117.0391 3140.0316 3150.8312 3168.7698 3743.2857 Zero-point correction (Hartree): 0.106572 TS.butyl2OOH1oxo.CO+OH+propanal.ttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.58964728 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.52635794 T1 diagnostic: 0.017871 E(MP2/Aug-CC-pVTZ) (Hartree): -381.48750826 E(MP3/Aug-CC-pVTZ) (Hartree): -381.51228358 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.49235789 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.51551701 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.12212491 E(UHF/Aug-CC-pVTZ) (Hartree): -380.11580526 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13036267 Electronic state : 2-A Cartesian coordinates (Angs): C -0.257367 -0.037647 0.406595 C -1.429434 -0.794491 -0.113032 C -2.735381 -0.000299 -0.020188 C 1.397271 -1.445289 0.247254 O 0.126826 0.962218 -0.431441 H -0.176762 0.206841 1.460950 O 1.126351 1.745638 0.196853 H 1.933596 1.322121 -0.130682 O 2.286327 -0.915953 -0.237381 H -1.233108 -1.075193 -1.149824 H -1.500272 -1.719185 0.460311 H -2.666788 0.920380 -0.596999 H -2.955092 0.262872 1.014258 H -3.568147 -0.586707 -0.406038 Rotational constants (GHz): 3.9081700 1.7371500 1.2796000 Vibrational harmonic frequencies (cm-1): i285.3956 63.0065 91.8443 141.1557 145.3451 207.5971 213.5247 295.3942 332.7988 363.2978 417.6986 542.7354 769.6137 860.6631 927.5951 985.0043 1058.0087 1085.3594 1165.2678 1218.7791 1294.0442 1339.1448 1398.3677 1412.1551 1431.5030 1476.0052 1501.6056 1508.6404 2062.5090 3066.9508 3070.4771 3113.5034 3139.0315 3149.3940 3161.7749 3775.7874 Zero-point correction (Hartree): 0.106585 TS.butyl2OOH1oxo.CO+OH+propanal.ttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.58976631 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.52631067 T1 diagnostic: 0.017951 E(MP2/Aug-CC-pVTZ) (Hartree): -381.48807039 E(MP3/Aug-CC-pVTZ) (Hartree): -381.51240940 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.49296844 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.51561988 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.12094880 E(UHF/Aug-CC-pVTZ) (Hartree): -380.11450820 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.13047619 Electronic state : 2-A Cartesian coordinates (Angs): C -0.127694 0.143695 0.330779 C -1.141187 -0.813427 -0.191156 C -2.577640 -0.366655 0.099074 C 1.780637 -0.745873 -0.088785 O -0.049358 1.281363 -0.406968 H -0.010790 0.293444 1.401018 O 0.940044 2.123713 0.155702 H 1.752194 1.664478 -0.114025 O 1.784963 -1.878399 0.038376 H -0.993074 -0.927859 -1.266613 H -0.945681 -1.784628 0.266308 H -2.780303 0.597375 -0.364026 H -2.742806 -0.269713 1.171785 H -3.289420 -1.092944 -0.290797 Rotational constants (GHz): 2.6762300 2.0981100 1.2352800 Vibrational harmonic frequencies (cm-1): i284.6235 68.3670 81.2647 119.4681 129.6567 205.0995 248.6245 292.4180 368.1449 374.5127 423.4985 544.5546 772.0641 889.8882 925.7690 987.3362 1053.6354 1084.0173 1164.8681 1223.7028 1294.1797 1342.0636 1399.0845 1413.8380 1443.3630 1476.1440 1500.5153 1508.7169 2087.4048 3067.3845 3070.3732 3110.0939 3138.4078 3141.6939 3150.9918 3730.7210 Zero-point correction (Hartree): 0.106691 ################################################################################# butanal-2-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------- butanal2OO.ttm 5.314e+40 0.08 0.08 4.656e+40 30.3 butanal2OO.tmm 3.930e+40 0.00 0.00 3.930e+40 25.5 butanal2OO.mtm 3.530e+40 0.31 0.31 2.090e+40 13.6 butanal2OO.tpm 5.558e+40 1.13 1.13 8.254e+39 5.36 butanal2OO.ptm 2.958e+40 0.76 0.76 8.252e+39 5.36 butanal2OO.mpm 4.655e+40 1.09 1.09 7.351e+39 4.78 butanal2OO.pmm 3.140e+40 0.98 0.98 6.019e+39 3.91 butanal2OO.ptc 3.878e+40 1.27 1.27 4.518e+39 2.94 butanal2OO.mmc 1.564e+40 0.83 0.83 3.871e+39 2.52 butanal2OO.pmc 3.069e+40 1.37 1.37 3.047e+39 1.98 butanal2OO.ppm 3.585e+40 1.59 1.59 2.438e+39 1.58 butanal2OO.ppc 4.000e+40 2.12 2.12 1.110e+39 0.721 butanal2OO.tth 3.393e+40 2.37 2.37 6.174e+38 0.401 butanal2OO.mth 3.060e+40 2.50 2.50 4.525e+38 0.294 butanal2OO.mph 4.343e+40 2.77 2.77 4.067e+38 0.264 butanal2OO.tmh 2.736e+40 2.66 2.66 3.061e+38 0.199 butanal2OO.tph 4.649e+40 3.07 3.07 2.604e+38 0.169 butanal2OO.pth 4.325e+40 3.59 3.59 1.013e+38 0.0658 butanal2OO.pph 5.482e+40 3.95 3.95 6.939e+37 0.0451 butanal2OO.pmh 4.233e+40 4.03 4.03 4.657e+37 0.0303 butanal2OO.mmh 2.176e+40 4.29 4.29 1.542e+37 0.01 Total 1.539e+41 100 butanal2OO.mmc ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.15018681 Electronic state : 2-A Cartesian coordinates (Angs): C -0.085456 -0.270444 0.779550 C 0.165812 1.227252 0.714586 C 0.649166 1.730125 -0.639109 C -1.207276 -0.748749 -0.128476 O 1.105659 -1.033715 0.500056 H -0.345694 -0.561741 1.801043 O 1.300805 -1.149050 -0.782790 O -2.168472 -0.076411 -0.363263 H -1.095944 -1.773576 -0.520608 H -0.785242 1.696595 0.970396 H 0.878625 1.486041 1.497840 H -0.052984 1.468511 -1.429448 H 1.621482 1.313844 -0.896093 H 0.742337 2.814625 -0.614459 Rotational constants (GHz): 3.0964800 2.5738800 1.8663800 Vibrational harmonic frequencies (cm-1): 91.2102 107.0629 177.6997 214.5367 265.8921 285.3256 341.5945 439.8460 596.2195 690.4949 773.8800 811.2135 944.3861 968.6475 1014.2624 1102.9394 1132.7890 1142.1970 1240.4639 1297.4575 1322.9663 1370.0427 1381.8771 1423.9628 1426.5061 1474.4961 1502.1215 1508.1778 1871.7195 2997.8751 3071.6586 3076.5790 3083.7085 3119.9052 3147.1245 3153.7744 Zero-point correction (Hartree): 0.110652 butanal2OO.mmh ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14430318 Electronic state : 2-A Cartesian coordinates (Angs): C 0.077523 -0.136551 0.838196 C -1.404203 -0.417213 0.607731 C -1.873099 -0.323761 -0.839751 C 0.970312 -1.082230 0.053782 O 0.441486 1.231272 0.623878 H 0.307007 -0.295201 1.896240 O 0.365811 1.566842 -0.632647 O 1.938395 -0.763789 -0.565294 H 0.649444 -2.140825 0.127358 H -1.582511 -1.425692 0.989910 H -1.976813 0.258207 1.243630 H -1.249546 -0.927673 -1.500614 H -1.838702 0.699170 -1.204140 H -2.897606 -0.684063 -0.919618 Rotational constants (GHz): 3.4009000 2.3820000 1.9344500 Vibrational harmonic frequencies (cm-1): 67.0665 122.9283 154.4002 221.3572 229.1351 262.1608 353.8851 403.5130 580.3272 729.2346 780.1956 831.4784 920.7280 977.0977 1002.0867 1097.3713 1128.3698 1153.2157 1242.4902 1286.8674 1317.2734 1379.7370 1397.9150 1419.0666 1428.9627 1483.0361 1497.2497 1507.1274 1887.2035 2937.6721 3060.6870 3069.3699 3072.5047 3109.8598 3135.9324 3165.9650 Zero-point correction (Hartree): 0.110294 butanal2OO.mph ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14652383 Electronic state : 2-A Cartesian coordinates (Angs): C -0.019720 -0.238042 0.637514 C 0.652693 1.131323 0.641179 C 0.463377 1.885645 -0.669023 C -1.508323 -0.113862 0.418365 O 0.517048 -1.071918 -0.404558 H 0.154284 -0.749455 1.587950 O 1.735776 -1.425620 -0.129723 O -2.112200 -0.581399 -0.500251 H -2.013963 0.484543 1.201920 H 0.244237 1.698990 1.479890 H 1.709904 0.970387 0.849018 H -0.590286 2.082533 -0.870202 H 0.860079 1.312896 -1.505767 H 0.982594 2.841214 -0.634767 Rotational constants (GHz): 3.0181400 2.4916900 1.6765600 Vibrational harmonic frequencies (cm-1): 68.8705 75.6420 124.3084 215.4470 218.4279 251.2184 327.6249 464.6456 551.0779 704.5418 779.1705 812.1027 932.7672 980.5006 1003.7685 1106.3372 1116.4975 1167.0879 1278.3234 1289.1879 1298.6277 1366.9352 1384.0099 1419.5617 1427.4964 1484.8616 1503.1489 1507.5235 1882.6911 2940.9080 3069.0356 3071.6251 3078.9174 3120.4551 3142.2763 3153.6830 Zero-point correction (Hartree): 0.110079 butanal2OO.mpm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14921889 Electronic state : 2-A Cartesian coordinates (Angs): C 0.057257 -0.423601 0.415292 C -0.024280 1.061053 0.719415 C -0.170870 1.919761 -0.530733 C -1.181982 -0.976678 -0.260925 O 1.150951 -0.725630 -0.481506 H 0.230373 -1.000716 1.327669 O 2.302148 -0.572732 0.097054 O -2.287340 -0.669252 0.080456 H -1.001616 -1.701158 -1.075102 H -0.880731 1.195792 1.380555 H 0.871894 1.334387 1.275590 H -1.086065 1.676003 -1.070145 H 0.674288 1.780355 -1.203552 H -0.214972 2.973043 -0.261335 Rotational constants (GHz): 3.6228200 2.1350200 1.5549800 Vibrational harmonic frequencies (cm-1): 68.3711 72.6960 120.6395 205.1239 242.0056 261.8007 312.7175 467.8854 550.7799 620.7869 781.6975 827.3442 952.5754 969.3641 1008.6592 1118.3951 1134.8125 1150.2503 1287.4231 1293.4810 1309.4136 1348.8809 1377.4016 1421.9346 1422.8132 1477.5959 1508.3052 1509.2874 1873.3579 2979.5924 3070.7324 3072.8616 3089.5084 3126.0636 3146.5698 3150.4914 Zero-point correction (Hartree): 0.110108 butanal2OO.mth ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14703282 Electronic state : 2-A Cartesian coordinates (Angs): C -0.036077 -0.217206 0.664606 C 1.468185 -0.447357 0.603446 C 2.078285 -0.037677 -0.732568 C -0.370367 1.248065 0.458403 O -0.650296 -1.020725 -0.348422 H -0.445303 -0.528252 1.629000 O -1.937307 -1.096259 -0.177680 O -1.003358 1.683686 -0.454361 H 0.052710 1.908049 1.241929 H 1.921314 0.115476 1.421966 H 1.654184 -1.502109 0.805181 H 1.934184 1.025612 -0.926768 H 1.622596 -0.589399 -1.552634 H 3.147841 -0.237939 -0.738295 Rotational constants (GHz): 3.4703800 2.3017900 1.7125900 Vibrational harmonic frequencies (cm-1): 83.2856 95.5486 116.6543 197.5017 231.7466 272.0208 337.1620 407.9633 583.2128 713.3877 770.4634 836.5540 934.0237 969.6589 994.0243 1094.1950 1129.7937 1183.3423 1276.4088 1283.9950 1311.2408 1363.5973 1378.3746 1412.8325 1426.3395 1484.2184 1502.4545 1508.9523 1883.9971 2935.3160 3070.0037 3072.6593 3080.5600 3114.8503 3142.0393 3155.0516 Zero-point correction (Hartree): 0.110157 butanal2OO.mtm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.15060808 Electronic state : 2-A Cartesian coordinates (Angs): C -0.219181 0.007554 0.549162 C 1.094686 -0.732585 0.705696 C 1.709620 -1.151746 -0.625292 C -0.087620 1.296561 -0.249903 O -1.157248 -0.860105 -0.121285 H -0.658585 0.260068 1.516435 O -2.343782 -0.330721 -0.157673 O 0.778217 2.091604 -0.028510 H -0.848415 1.451131 -1.034956 H 1.765863 -0.059893 1.239713 H 0.924436 -1.600518 1.342814 H 1.930287 -0.282379 -1.244675 H 1.040350 -1.808566 -1.178690 H 2.643536 -1.684777 -0.458869 Rotational constants (GHz): 3.1468700 2.3692600 1.5661200 Vibrational harmonic frequencies (cm-1): 64.7468 99.6674 137.7386 203.2043 214.4270 290.2195 322.0243 466.3056 529.8556 635.5145 773.2740 845.0181 953.5871 973.0831 996.9644 1113.9297 1133.9271 1166.1839 1279.6809 1289.3364 1325.4457 1339.3687 1377.9480 1414.6394 1421.7241 1478.0486 1509.4955 1509.9329 1870.9958 2991.0016 3072.5554 3081.8306 3090.8755 3123.9602 3145.8214 3152.0028 Zero-point correction (Hartree): 0.110250 butanal2OO.pmc ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14906113 Electronic state : 2-A Cartesian coordinates (Angs): C -0.158363 -0.170098 0.542649 C 0.788366 -0.938864 -0.364369 C 2.249499 -0.726892 0.016106 C -0.271452 1.313980 0.224567 O -1.491441 -0.723452 0.496225 H 0.131109 -0.279424 1.592217 O -2.064535 -0.437750 -0.636688 O 0.614163 1.949425 -0.266689 H -1.238364 1.772172 0.497932 H 0.527825 -1.994854 -0.284319 H 0.606493 -0.630932 -1.393934 H 2.434930 -1.054711 1.039944 H 2.528756 0.320379 -0.068074 H 2.895464 -1.307168 -0.640260 Rotational constants (GHz): 3.5271400 2.2329500 1.5676100 Vibrational harmonic frequencies (cm-1): 63.5611 107.1639 142.7868 203.8149 228.9459 301.0445 331.2472 396.6066 582.7254 668.7785 791.5084 823.4277 947.4430 986.4295 1024.2921 1094.4172 1130.5562 1179.1042 1238.6357 1275.8569 1331.9667 1366.3375 1372.1537 1415.7192 1428.2955 1491.9581 1503.6298 1516.9576 1875.9649 2982.4840 3069.2828 3070.4129 3081.0693 3123.9508 3140.0701 3166.0300 Zero-point correction (Hartree): 0.110388 butanal2OO.pmh ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14468497 Electronic state : 2-A Cartesian coordinates (Angs): C 0.073896 -0.041243 0.540728 C 1.227061 -0.566726 -0.311740 C 2.525568 0.195338 -0.069955 C -0.441461 1.299381 0.048109 O -1.004643 -0.980514 0.628155 H 0.401580 0.081905 1.577141 O -1.411666 -1.352940 -0.550109 O -1.576597 1.521945 -0.246354 H 0.336591 2.082060 -0.024837 H 1.357698 -1.618187 -0.054889 H 0.941300 -0.529135 -1.362058 H 2.814851 0.155331 0.980681 H 2.448790 1.242972 -0.358143 H 3.332046 -0.243375 -0.654291 Rotational constants (GHz): 3.6620600 2.1547400 1.5455900 Vibrational harmonic frequencies (cm-1): 54.5902 92.4256 130.8630 207.1713 235.9753 295.6401 323.4402 384.0146 541.1239 748.6779 806.3825 814.4547 943.3058 966.7333 1030.8604 1068.7146 1139.0893 1172.6610 1241.0186 1267.2046 1329.5770 1355.2261 1397.8404 1415.2560 1429.7697 1497.8984 1510.1747 1513.5029 1880.6936 2962.7888 3068.5219 3072.8832 3086.6935 3123.0444 3143.9856 3146.6569 Zero-point correction (Hartree): 0.110261 butanal2OO.pmm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14955366 Electronic state : 2-A Cartesian coordinates (Angs): C -0.180576 -0.017193 0.514689 C 0.526999 -1.158037 -0.211870 C 2.040085 -1.083801 -0.057434 C 0.041166 1.312688 -0.180136 O -1.600721 -0.262101 0.607666 H 0.150753 0.054999 1.550378 O -2.143616 -0.384983 -0.567599 O 1.044615 1.949933 -0.038525 H -0.776852 1.635941 -0.848085 H 0.142227 -2.088617 0.208131 H 0.239354 -1.137556 -1.262960 H 2.328696 -1.137576 0.992423 H 2.438367 -0.156298 -0.464362 H 2.509181 -1.915625 -0.579345 Rotational constants (GHz): 3.3994500 2.2310800 1.5220700 Vibrational harmonic frequencies (cm-1): 83.1983 84.8845 148.9120 199.3465 222.8591 314.6722 335.2487 387.6025 461.7495 674.0242 789.4499 892.7890 956.2484 983.8019 1023.0348 1082.8378 1140.7798 1171.5096 1238.5009 1263.0795 1329.0466 1349.0933 1371.1859 1415.8653 1423.8939 1497.8481 1502.8920 1512.7045 1866.8627 2985.8644 3072.2970 3077.5901 3113.1241 3125.7068 3144.2030 3155.9086 Zero-point correction (Hartree): 0.110260 butanal2OO.ppc ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14767099 Electronic state : 2-A Cartesian coordinates (Angs): C 0.240106 -0.130324 0.260652 C -0.362141 1.036677 -0.496174 C -1.548644 1.644996 0.243742 C -0.530150 -1.434562 0.151813 O 1.560728 -0.458820 -0.234109 H 0.359225 0.109251 1.322647 O 2.447168 0.408712 0.146450 O -1.688289 -1.495043 -0.142287 H 0.060662 -2.340759 0.376050 H 0.427234 1.778972 -0.616126 H -0.661247 0.697813 -1.488552 H -1.245246 2.006550 1.227019 H -2.346801 0.917567 0.372266 H -1.945716 2.491093 -0.313933 Rotational constants (GHz): 3.5157500 2.1084500 1.4104700 Vibrational harmonic frequencies (cm-1): 72.2438 91.6612 116.2465 205.4031 234.1903 298.0932 310.7882 448.2495 487.5547 650.9980 793.8668 825.8200 952.1038 970.8135 1041.5061 1114.8979 1131.2399 1174.1990 1278.5556 1287.0238 1308.1038 1357.2417 1382.7238 1415.4950 1424.2865 1488.2550 1503.5385 1516.5943 1875.9826 2978.3433 3055.2081 3070.5559 3081.5955 3124.4753 3141.4875 3163.2963 Zero-point correction (Hartree): 0.110201 butanal2OO.pph ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14481727 Electronic state : 2-A Cartesian coordinates (Angs): C -0.097787 -0.056990 0.352968 C 1.027184 -0.676784 -0.472708 C 2.413589 -0.364848 0.079083 C -0.064284 1.452193 0.304654 O -1.373599 -0.484223 -0.157893 H -0.031581 -0.388961 1.392651 O -1.595472 -1.727857 0.140658 O -0.845523 2.127220 -0.298167 H 0.773765 1.903139 0.867553 H 0.852220 -1.752383 -0.472059 H 0.928717 -0.327244 -1.501720 H 2.492960 -0.653793 1.127771 H 2.658591 0.693611 0.000230 H 3.169866 -0.916904 -0.475194 Rotational constants (GHz): 2.8250600 2.4744900 1.4245800 Vibrational harmonic frequencies (cm-1): 51.4942 92.9196 113.6567 206.0222 247.5655 260.5514 352.5991 394.5947 525.7883 703.3463 778.6822 843.9761 955.4513 969.9820 1059.2350 1084.2795 1147.2473 1155.9346 1266.7521 1291.3868 1317.8644 1355.0751 1388.3662 1420.5332 1429.3980 1498.3012 1507.2822 1514.3068 1878.7351 2961.5443 3067.0419 3070.6689 3080.5121 3120.0941 3140.1946 3147.7538 Zero-point correction (Hartree): 0.110261 butanal2OO.ppm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14844281 Electronic state : 2-A Cartesian coordinates (Angs): C -0.222493 -0.164679 -0.209766 C 0.210486 1.153016 0.425397 C 1.529298 1.660363 -0.140979 C 0.655059 -1.304604 0.248997 O -1.557224 -0.509043 0.228687 H -0.228701 -0.098797 -1.297811 O -2.451827 0.261994 -0.307367 O 1.715937 -1.546854 -0.251047 H 0.269711 -1.879285 1.111525 H -0.592919 1.865138 0.234916 H 0.275556 1.017697 1.507548 H 1.449666 1.827254 -1.215073 H 2.337671 0.950613 0.026176 H 1.799831 2.604019 0.328645 Rotational constants (GHz): 3.4776700 2.0865400 1.4049300 Vibrational harmonic frequencies (cm-1): 86.1197 102.9696 108.8079 210.5244 221.1713 271.4050 340.0048 411.3654 476.2188 601.0525 790.4137 884.0768 963.5309 981.9008 1047.5614 1103.0820 1140.2433 1165.4740 1259.2946 1292.9740 1305.9792 1346.9445 1365.1278 1421.4563 1425.8470 1495.6357 1502.3608 1510.8417 1872.4508 2970.1710 3064.1435 3074.5408 3108.7241 3118.8453 3144.9111 3154.0893 Zero-point correction (Hartree): 0.110127 butanal2OO.ptc ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14905787 Electronic state : 2-A Cartesian coordinates (Angs): C -0.194836 -0.210895 0.198993 C 0.975350 -0.895056 -0.477187 C 2.249844 -0.793251 0.354686 C -0.221020 1.303613 0.036533 O -1.420634 -0.718349 -0.380107 H -0.238629 -0.441649 1.267187 O -2.458411 -0.370348 0.319259 O 0.761694 1.960643 -0.144750 H -1.228177 1.752294 0.097688 H 0.703951 -1.940913 -0.624153 H 1.128237 -0.452491 -1.461765 H 2.113742 -1.263866 1.329085 H 2.533574 0.245273 0.507939 H 3.070083 -1.300675 -0.149354 Rotational constants (GHz): 3.7457100 2.0153100 1.4226800 Vibrational harmonic frequencies (cm-1): 61.4011 102.4006 135.0545 197.0969 233.7203 259.1429 355.1690 446.8862 490.6719 632.0227 790.2372 833.5444 957.5527 981.0108 1030.5771 1102.4330 1139.9470 1191.1655 1272.4670 1286.5772 1310.9913 1345.2654 1377.3204 1414.8450 1419.2872 1491.1700 1504.2270 1516.2497 1872.0430 2990.0317 3068.9171 3070.8534 3080.6115 3120.9506 3141.9841 3163.4895 Zero-point correction (Hartree): 0.110234 butanal2OO.pth ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14545721 Electronic state : 2-A Cartesian coordinates (Angs): C 0.033605 -0.274022 0.292105 C 1.314146 -0.635172 -0.450265 C 2.562531 -0.036208 0.189115 C -0.227779 1.221222 0.275381 O -1.036408 -0.971018 -0.357459 H 0.071761 -0.611526 1.331367 O -2.128416 -0.921772 0.345779 O -1.069960 1.747827 -0.387410 H 0.449241 1.808364 0.923368 H 1.383458 -1.722843 -0.464715 H 1.214052 -0.304774 -1.485250 H 2.631958 -0.303785 1.244115 H 2.578218 1.050218 0.114200 H 3.454564 -0.410872 -0.308374 Rotational constants (GHz): 3.9734500 1.9897800 1.4628200 Vibrational harmonic frequencies (cm-1): 59.2629 95.5884 110.5925 207.8806 256.5502 274.3238 334.0845 401.6249 527.0509 713.8036 792.3630 847.6828 949.6306 961.2746 1049.2811 1071.8931 1155.5827 1185.6552 1270.4817 1275.9449 1315.6379 1352.8739 1385.8682 1413.5319 1425.1898 1499.2850 1508.6815 1514.9594 1880.7950 2959.6012 3068.5407 3071.2097 3079.7615 3117.5184 3140.4710 3150.2006 Zero-point correction (Hartree): 0.110320 butanal2OO.ptm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14994289 Electronic state : 2-A Cartesian coordinates (Angs): C -0.165811 -0.231694 0.240472 C 0.997067 -1.028566 -0.332775 C 2.341376 -0.555068 0.204306 C -0.212252 1.175340 -0.321066 O -1.375386 -0.919389 -0.139842 H -0.130696 -0.187961 1.329803 O -2.426782 -0.255414 0.240632 O 0.479965 2.057782 0.095321 H -0.900844 1.316834 -1.174199 H 0.828218 -2.075167 -0.076115 H 0.968920 -0.960935 -1.422550 H 2.382542 -0.657411 1.288631 H 2.521008 0.490755 -0.037522 H 3.146195 -1.150022 -0.222563 Rotational constants (GHz): 3.7064200 2.0777600 1.4217800 Vibrational harmonic frequencies (cm-1): 77.1071 104.0597 142.5507 206.9962 232.7226 268.1291 369.8061 396.6147 481.8339 613.3306 787.3536 898.1678 958.5017 1000.6705 1030.1301 1091.0044 1161.5277 1176.2769 1263.4332 1275.0655 1303.0056 1340.7066 1372.6164 1418.6661 1426.3972 1497.2665 1505.0089 1513.7957 1872.3672 2974.1299 3065.2395 3075.1824 3099.7249 3112.4917 3144.7434 3157.3483 Zero-point correction (Hartree): 0.110295 butanal2OO.tmh ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14690481 Electronic state : 2-A Cartesian coordinates (Angs): C 0.042845 -0.360210 0.496458 C -1.086040 -0.777626 -0.436121 C -2.435781 -0.233644 0.011083 C 1.369023 -0.948740 0.051579 O 0.149586 1.063777 0.636847 H -0.159416 -0.707231 1.514100 O 0.223799 1.659228 -0.516627 O 2.345080 -0.313671 -0.207399 H 1.356894 -2.053795 -0.024395 H -0.847401 -0.436317 -1.442947 H -1.101441 -1.869221 -0.457006 H -2.433777 0.854954 0.006161 H -2.677842 -0.568548 1.020316 H -3.225020 -0.573204 -0.656798 Rotational constants (GHz): 4.3429100 2.0498700 1.5928700 Vibrational harmonic frequencies (cm-1): 70.0188 102.0580 135.1635 208.9698 248.1824 281.6781 345.2346 387.5103 560.9779 734.8073 797.1051 825.8541 950.1866 972.6595 1004.7734 1076.1545 1136.2531 1170.3381 1244.5092 1279.4987 1313.4635 1380.9777 1390.0202 1416.7854 1423.8725 1480.6775 1501.5448 1510.4882 1884.3130 2943.3810 3069.2528 3071.3207 3076.2267 3121.2531 3142.9646 3154.0147 Zero-point correction (Hartree): 0.110292 butanal2OO.tmm ~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.61119381 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.54938928 T1 diagnostic: 0.022529 E(MP2/Aug-CC-pVTZ) (Hartree): -381.50428643 E(MP3/Aug-CC-pVTZ) (Hartree): -381.53416067 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.50740312 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.53601539 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.14868014 E(UHF/Aug-CC-pVTZ) (Hartree): -380.14359067 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.15109073 Electronic state : 2-A Cartesian coordinates (Angs): C 0.121523 -0.063190 0.500023 C -0.782854 -0.866242 -0.417173 C -2.232660 -0.864123 0.044879 C 1.587659 -0.157361 0.109821 O -0.259458 1.329507 0.538239 H 0.015427 -0.389791 1.537779 O -0.032206 1.901602 -0.607343 O 2.111855 -1.203132 -0.139302 H 2.138248 0.799078 0.087801 H -0.691810 -0.453791 -1.422746 H -0.375905 -1.877037 -0.445411 H -2.634272 0.148016 0.072220 H -2.325424 -1.292207 1.043613 H -2.849799 -1.452588 -0.631306 Rotational constants (GHz): 3.2298200 2.3053500 1.5257700 Vibrational harmonic frequencies (cm-1): 57.8390 83.4954 168.1090 191.3416 239.8024 275.1967 326.7163 441.2781 563.1899 659.2338 778.7441 831.4211 943.9910 974.0282 1046.6949 1091.7919 1122.5666 1169.3319 1240.4148 1281.7072 1307.3709 1366.3704 1380.0170 1416.6691 1422.4908 1483.5307 1502.7262 1509.5244 1871.5940 2990.0766 3067.4440 3079.8704 3088.7411 3123.8774 3142.3045 3149.4033 Zero-point correction (Hartree): 0.110238 butanal2OO.tph ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14604662 Electronic state : 2-A Cartesian coordinates (Angs): C 0.173920 -0.141752 0.375470 C -0.809549 -1.158459 -0.195867 C -2.258226 -0.710720 -0.064171 C 1.587899 -0.672893 0.311964 O 0.105683 1.081553 -0.372253 H -0.075802 0.097055 1.412636 O -0.678316 1.948834 0.195596 O 2.480449 -0.175894 -0.306522 H 1.731800 -1.605538 0.891731 H -0.551021 -1.329612 -1.242733 H -0.653230 -2.102328 0.331417 H -2.430431 0.219004 -0.603574 H -2.520619 -0.543832 0.980538 H -2.927484 -1.467741 -0.468956 Rotational constants (GHz): 3.8225800 2.0729600 1.4497100 Vibrational harmonic frequencies (cm-1): 67.8085 86.9846 98.6077 217.7771 235.1140 258.3983 361.2696 434.7433 475.9461 715.3739 776.8670 838.3019 954.4031 994.5922 1010.7962 1085.8191 1154.3180 1161.0193 1273.5991 1294.9024 1308.7048 1363.5470 1380.0216 1420.4227 1425.4014 1480.1012 1498.9223 1507.5221 1882.9503 2946.3261 3062.1233 3072.1689 3077.2983 3104.7340 3143.6747 3151.9892 Zero-point correction (Hartree): 0.110087 butanal2OO.tpm ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14902693 Electronic state : 2-A Cartesian coordinates (Angs): C -0.218498 -0.150820 0.225836 C 0.235339 1.210066 -0.271481 C 1.680864 1.516736 0.089965 C -1.688104 -0.415741 -0.042138 O 0.510966 -1.203771 -0.439335 H -0.030016 -0.266273 1.296440 O 1.537334 -1.607922 0.247563 O -2.534336 0.405674 0.160788 H -1.929258 -1.424580 -0.422066 H 0.088972 1.246517 -1.352755 H -0.446535 1.940458 0.165162 H 2.362126 0.790584 -0.351321 H 1.825311 1.495022 1.170286 H 1.960086 2.504977 -0.270969 Rotational constants (GHz): 3.5825000 2.0756500 1.3971300 Vibrational harmonic frequencies (cm-1): 65.4361 79.5965 101.2941 202.5681 231.7380 264.1449 373.7214 428.2700 475.5973 638.1894 776.9286 839.3446 957.2105 974.3271 1048.9661 1115.6531 1131.8689 1163.9083 1278.4917 1289.6103 1303.7654 1333.9880 1383.9167 1415.0132 1424.0753 1482.1002 1500.7128 1507.9537 1872.4565 2981.2573 3068.5494 3072.3840 3080.9894 3118.1237 3142.4295 3148.4908 Zero-point correction (Hartree): 0.109974 butanal2OO.tth ~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.14725662 Electronic state : 2-A Cartesian coordinates (Angs): C -0.053585 -0.141081 0.372912 C -1.298951 -0.801629 -0.197518 C -2.547215 0.048873 -0.003763 C 1.135395 -1.080762 0.309129 O 0.203750 1.040098 -0.393768 H -0.205102 0.161904 1.413005 O 1.053595 1.820216 0.205469 O 2.105750 -0.904587 -0.362305 H 1.017607 -1.985410 0.937396 H -1.122096 -0.995603 -1.257235 H -1.418004 -1.771688 0.288874 H -2.433305 1.017538 -0.487091 H -2.738989 0.218660 1.056006 H -3.418731 -0.443631 -0.430687 Rotational constants (GHz): 3.9077200 2.0522000 1.4591900 Vibrational harmonic frequencies (cm-1): 80.6918 98.0311 106.7662 207.9628 253.9792 268.5621 338.8138 389.3476 535.2197 728.4080 774.9414 839.6445 961.4229 971.9081 1007.3930 1082.9288 1159.9691 1184.8454 1270.6676 1278.9884 1309.5517 1361.1406 1386.3296 1414.6561 1420.5383 1481.7594 1503.6015 1510.7426 1883.9721 2942.8005 3064.4346 3069.9645 3072.4882 3107.9098 3141.7438 3153.7029 Zero-point correction (Hartree): 0.110185 butanal2OO.ttm ~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.61096637 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.54937576 T1 diagnostic: 0.022500 E(MP2/Aug-CC-pVTZ) (Hartree): -381.50422266 E(MP3/Aug-CC-pVTZ) (Hartree): -381.53407389 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.50733734 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.53592810 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.14969576 E(UHF/Aug-CC-pVTZ) (Hartree): -380.14461793 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.15082010 Electronic state : 2-A Cartesian coordinates (Angs): C 0.068894 -0.003577 0.235581 C -1.094311 -0.814945 -0.296769 C -2.441382 -0.278377 0.167681 C 1.420531 -0.619920 -0.092427 O 0.009621 1.311098 -0.355589 H 0.006948 0.129900 1.318553 O 0.882621 2.109584 0.182691 O 1.662908 -1.770471 0.125584 H 2.159902 0.067531 -0.539899 H -1.036738 -0.826809 -1.387039 H -0.939658 -1.839483 0.040925 H -2.590782 0.748055 -0.163785 H -2.509806 -0.296240 1.255783 H -3.253460 -0.883725 -0.230425 Rotational constants (GHz): 2.8440000 2.4294900 1.3864700 Vibrational harmonic frequencies (cm-1): 50.7461 100.2978 123.7930 197.4348 227.4989 267.9363 334.4168 440.2545 534.1511 615.0891 767.0830 846.4894 960.3672 972.4713 1044.1145 1101.0120 1143.7815 1184.5001 1278.7729 1282.1443 1296.9731 1334.0028 1388.7726 1414.4060 1419.9837 1484.0167 1503.5683 1510.6840 1871.8536 2989.1984 3068.1818 3072.5852 3082.6296 3122.8461 3141.8757 3150.6740 Zero-point correction (Hartree): 0.110092 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- TS.butanal2OO.1-4Hshift.um 1.110e+40 0.00 0.00 1.110e+40 31.2 TS.butanal2OO.1-4Hshift.up 1.229e+40 0.09 0.09 1.052e+40 29.6 TS.butanal2OO.1-4Hshift.ut 1.125e+40 0.33 0.33 6.423e+39 18 TS.butanal2OO.1-4Hshift.dm 1.217e+40 0.53 0.53 4.983e+39 14 TS.butanal2OO.1-4Hshift.dt 1.040e+40 0.90 0.90 2.271e+39 6.38 TS.butanal2OO.1-4Hshift.dp 8.431e+39 1.99 1.99 2.917e+38 0.82 Total 3.559e+40 100 TS.butanal2OO.1-4Hshift.dm ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.11044206 Electronic state : 2-A Cartesian coordinates (Angs): H 1.433825 0.863686 -0.573210 O 0.441903 1.733832 -0.576621 O -0.068041 1.258406 0.618205 C 0.003028 -0.139428 0.546675 C 1.443376 -0.327412 -0.021762 O 2.148828 -1.258839 -0.021572 C -0.972668 -0.788421 -0.428201 H -0.101210 -0.525603 1.561217 C -2.413671 -0.513652 -0.018449 H -0.778921 -0.400546 -1.428228 H -0.763312 -1.859239 -0.440939 H -2.608421 0.557250 -0.007301 H -2.619693 -0.908259 0.976917 H -3.104176 -0.981008 -0.718133 Rotational constants (GHz): 3.5897100 2.1625200 1.5455900 Vibrational harmonic frequencies (cm-1): i1972.5436 69.8586 134.5213 210.0099 243.4352 278.6950 323.8086 491.7488 508.3165 576.2772 697.7740 794.2525 853.1951 889.1634 996.6960 1028.1123 1050.3862 1101.7516 1127.5091 1175.7616 1217.9597 1298.5619 1346.3709 1387.4810 1413.5127 1482.0656 1501.1835 1508.8273 1816.8164 2004.1306 3067.8987 3078.6741 3109.1848 3123.8989 3142.1460 3152.7347 Zero-point correction (Hartree): 0.105258 TS.butanal2OO.1-4Hshift.dp ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.10820792 Electronic state : 2-A Cartesian coordinates (Angs): H 0.965001 0.808673 -0.927988 O -0.053196 1.629330 -0.763136 O -0.086419 1.441800 0.608742 C 0.146878 0.079053 0.850180 C 1.252746 -0.233588 -0.198943 O 1.954969 -1.163189 -0.299902 C -1.033756 -0.870262 0.656199 H 0.543544 -0.000325 1.863353 C -1.699810 -0.826219 -0.712289 H -0.656689 -1.873603 0.867608 H -1.758113 -0.629886 1.435860 H -0.996302 -1.067883 -1.509875 H -2.108099 0.160068 -0.916873 H -2.508523 -1.554486 -0.748594 Rotational constants (GHz): 2.9965100 2.5947000 1.8889200 Vibrational harmonic frequencies (cm-1): i1996.0295 82.4498 147.9668 202.2180 265.7436 306.8615 323.8531 444.8195 546.4497 593.1004 701.5608 797.5748 843.0555 865.1093 985.8327 1028.3369 1046.8078 1123.7135 1137.0284 1150.0357 1233.4802 1309.1574 1345.4839 1383.1734 1427.7500 1477.7520 1501.5971 1504.5351 1822.4501 2000.0102 3064.1002 3071.2815 3104.0348 3106.4985 3136.8507 3165.0590 Zero-point correction (Hartree): 0.105356 TS.butanal2OO.1-4Hshift.dt ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.10977733 Electronic state : 2-A Cartesian coordinates (Angs): H -1.421883 0.745684 -0.661678 O -1.940960 -0.467036 -0.656702 O -1.421376 -0.756272 0.592756 C -0.114313 -0.254523 0.601072 C -0.344452 1.152525 -0.033779 O 0.304878 2.124263 -0.007786 C 0.878383 -1.014265 -0.274868 H 0.212204 -0.192242 1.639849 C 2.299023 -0.492632 -0.110606 H 0.810905 -2.060921 0.025879 H 0.552764 -0.958376 -1.313258 H 2.631770 -0.581794 0.923941 H 2.376285 0.555438 -0.398322 H 2.985775 -1.062070 -0.733468 Rotational constants (GHz): 3.4160700 2.3239800 1.5959400 Vibrational harmonic frequencies (cm-1): i1974.0033 86.2098 132.3376 200.3092 250.1941 262.1003 364.6729 439.4724 500.9578 564.4504 727.5993 768.4428 848.3889 891.5449 998.9683 1043.2317 1049.5637 1109.7240 1119.2265 1171.9452 1225.9799 1298.9898 1320.0265 1376.2829 1422.4865 1495.7325 1506.0891 1511.2563 1818.6454 1999.8703 3068.0738 3078.2475 3107.6354 3121.9532 3141.6500 3149.5837 Zero-point correction (Hartree): 0.105187 TS.butanal2OO.1-4Hshift.um ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.57278394 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.50412666 T1 diagnostic: 0.026747 E(MP2/Aug-CC-pVTZ) (Hartree): -381.46633865 E(MP3/Aug-CC-pVTZ) (Hartree): -381.48635328 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.47431000 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.49116883 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.08066447 E(UHF/Aug-CC-pVTZ) (Hartree): -380.06958366 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.11119751 Electronic state : 2-A Cartesian coordinates (Angs): H 1.702243 0.404873 -0.523110 O 2.015479 -0.850310 -0.268107 O 0.696098 -1.221300 -0.098956 C 0.098443 -0.205178 0.651674 C 0.658534 1.063017 -0.082548 O 0.272034 2.165610 -0.092688 C -1.406905 -0.330962 0.679735 H 0.549034 -0.143409 1.649165 C -2.032255 -0.381949 -0.709163 H -1.657901 -1.227197 1.248860 H -1.787592 0.521980 1.243601 H -1.657930 -1.233810 -1.272900 H -1.809341 0.525088 -1.271604 H -3.114292 -0.469095 -0.634197 Rotational constants (GHz): 3.1759200 2.4598500 1.6376100 Vibrational harmonic frequencies (cm-1): i1965.5230 80.7572 164.4278 165.0484 227.0000 271.5302 350.3506 409.6282 564.2787 616.5386 687.3992 734.8464 782.5124 930.2256 989.1100 1030.3627 1076.7956 1122.8652 1144.3892 1173.8251 1265.2123 1311.6663 1342.1497 1376.2657 1421.7361 1476.7424 1505.4328 1509.3775 1824.0480 2004.1586 3038.3982 3073.2155 3078.1564 3113.5294 3144.0964 3158.5743 Zero-point correction (Hartree): 0.105171 TS.butanal2OO.1-4Hshift.up ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.57280668 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.50428862 T1 diagnostic: 0.026714 E(MP2/Aug-CC-pVTZ) (Hartree): -381.46619958 E(MP3/Aug-CC-pVTZ) (Hartree): -381.48650766 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.47418780 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.49133646 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.08164390 E(UHF/Aug-CC-pVTZ) (Hartree): -380.07054598 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.11108430 Electronic state : 2-A Cartesian coordinates (Angs): H -1.908253 0.518250 -0.097479 O -1.358885 1.702564 0.080065 O -0.109006 1.259865 -0.305059 C 0.067536 0.013585 0.304234 C -1.320517 -0.649401 0.007908 O -1.636743 -1.773814 -0.006946 C 1.269837 -0.709783 -0.249812 H 0.086071 0.114341 1.396830 C 2.573005 -0.010036 0.120826 H 1.249442 -1.726808 0.144014 H 1.163326 -0.779315 -1.332987 H 2.686260 0.050406 1.203443 H 2.594378 1.002268 -0.278726 H 3.426682 -0.554254 -0.278501 Rotational constants (GHz): 3.4310900 2.1673500 1.3944000 Vibrational harmonic frequencies (cm-1): i1973.5194 83.9813 151.0156 181.6855 219.3614 287.7349 311.8453 444.2978 509.1500 598.5271 699.4833 769.3552 784.1232 948.9244 993.3009 1043.0556 1077.7736 1105.2242 1157.7271 1191.2193 1260.5979 1292.8055 1335.1673 1394.4322 1417.0182 1483.1145 1503.1473 1510.6776 1821.3555 2005.9705 3030.1458 3070.6579 3079.8390 3118.8360 3143.5813 3153.9421 Zero-point correction (Hartree): 0.105204 TS.butanal2OO.1-4Hshift.ut ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.11066596 Electronic state : 2-A Cartesian coordinates (Angs): H 1.764301 0.816115 -0.030498 O 2.312867 -0.356018 0.223905 O 1.212714 -1.050775 -0.238531 C 0.089919 -0.382816 0.259158 C 0.487529 1.103298 -0.043974 O -0.166128 2.065599 -0.155943 C -1.180354 -0.870048 -0.398726 H 0.058082 -0.432761 1.354812 C -2.421633 -0.290770 0.269633 H -1.151283 -0.611265 -1.457540 H -1.182689 -1.959169 -0.334494 H -2.427056 0.796678 0.214535 H -2.468030 -0.579703 1.319816 H -3.321713 -0.658328 -0.218623 Rotational constants (GHz): 3.8246300 2.1062100 1.4489800 Vibrational harmonic frequencies (cm-1): i1961.0610 84.7936 151.8319 189.7606 224.2933 256.2732 380.2115 396.8912 502.7232 593.6732 685.8311 736.0880 807.1676 945.1469 1016.3372 1045.1056 1082.3354 1117.0175 1149.8781 1191.4523 1256.5983 1296.7278 1316.1001 1387.3223 1418.9688 1492.8712 1505.5141 1513.4102 1823.6927 2002.1033 3030.0256 3071.1339 3077.9947 3116.1017 3143.8263 3154.1358 Zero-point correction (Hartree): 0.105168 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------- TS.butanal2OO.1-5Hshift.ul 5.051e+39 0.00 0.00 5.051e+39 88.3 TS.butanal2OO.1-5Hshift.dh 1.092e+40 1.66 1.66 6.617e+38 11.6 TS.butanal2OO.1-5Hshift.dc 7.201e+39 4.27 4.27 5.328e+36 0.0932 TS.butanal2OO.1-5Hshift.uc 6.435e+39 5.30 5.30 8.375e+35 0.0146 Total 5.719e+39 100 TS.butanal2OO.1-5Hshift.dc ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.10022277 Electronic state : 2-A Cartesian coordinates (Angs): H 1.907220 0.546704 -0.102539 O 1.268454 1.502366 0.147696 O 0.003268 1.091133 -0.238297 C -0.268199 -0.105881 0.438926 C 0.619596 -1.221615 -0.169809 C 2.061221 -0.807086 -0.144291 H 2.595901 -0.984007 0.783789 H 2.645828 -0.998464 -1.036463 H 0.456243 -2.139095 0.402785 H 0.281228 -1.390614 -1.191551 C -1.725154 -0.464629 0.285165 H -0.038794 0.009380 1.504741 O -2.517063 0.149065 -0.365131 H -2.009678 -1.389146 0.825143 Rotational constants (GHz): 4.6883600 1.9866500 1.5078000 Vibrational harmonic frequencies (cm-1): i1825.7146 81.4770 146.0500 214.2763 249.1685 374.7558 435.9814 475.4348 482.5844 627.6725 725.3227 821.2311 835.2584 957.0897 1005.1526 1023.5404 1063.0678 1110.0649 1129.3816 1165.3280 1169.3145 1242.3892 1276.4795 1351.3061 1375.3352 1426.8592 1454.3085 1480.1162 1582.5923 1882.1458 2944.0873 3039.9040 3049.8853 3120.5282 3127.6267 3219.2223 Zero-point correction (Hartree): 0.104032 TS.butanal2OO.1-5Hshift.dh ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.10432940 Electronic state : 2-A Cartesian coordinates (Angs): H -2.024887 -0.014831 0.010866 O -1.750877 -1.160578 0.169491 O -0.466475 -1.200742 -0.346536 C 0.287167 -0.195995 0.294777 C -0.204705 1.177458 -0.194207 C -1.685592 1.295914 0.013503 H -2.009614 1.587014 1.008255 H -2.264057 1.742753 -0.786820 H 0.353608 1.938780 0.355114 H 0.052850 1.269059 -1.248401 C 1.741193 -0.448912 -0.038476 H 0.155952 -0.285211 1.379702 O 2.583785 0.394066 0.078736 H 1.976302 -1.470321 -0.385819 Rotational constants (GHz): 4.6522900 1.9544200 1.4505500 Vibrational harmonic frequencies (cm-1): i1842.2594 53.9090 149.6693 207.5550 229.5572 405.4774 441.2510 472.3596 484.6057 590.2218 679.0312 820.0750 835.5732 963.8691 993.6253 1050.1863 1107.6828 1109.8256 1142.0038 1147.4976 1176.1635 1231.9825 1293.5124 1332.9250 1365.5580 1414.8526 1455.8659 1480.1983 1577.3789 1868.7304 2985.8166 3039.1439 3067.6251 3123.7181 3129.4535 3215.3413 Zero-point correction (Hartree): 0.103981 TS.butanal2OO.1-5Hshift.uc ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -382.09846560 Electronic state : 2-A Cartesian coordinates (Angs): H -1.132947 0.923742 -0.715448 O -0.205977 1.556100 -0.373504 O 0.051678 1.026807 0.883181 C 0.162319 -0.366196 0.766635 C -1.213658 -0.956880 0.385099 C -1.781054 -0.269478 -0.822266 H -1.420490 -0.610090 -1.788497 H -2.838715 -0.034213 -0.804773 H -1.084480 -2.030491 0.213910 H -1.872337 -0.834907 1.241834 C 1.273369 -0.818807 -0.170751 H 0.439476 -0.715972 1.766036 O 2.160160 -0.124953 -0.562575 H 1.216747 -1.893539 -0.442182 Rotational constants (GHz): 3.7826100 2.3541500 1.9759800 Vibrational harmonic frequencies (cm-1): i1817.4527 83.1061 136.5864 195.6032 293.8332 362.2726 414.8460 460.0689 568.8512 649.1220 738.6890 810.5474 855.5751 941.9839 968.5427 990.5468 1045.1915 1096.2249 1122.0173 1158.1162 1164.5405 1227.5909 1271.3152 1344.5922 1383.8708 1421.4532 1458.5145 1484.5933 1573.0998 1889.3097 2919.7624 3042.8380 3068.2412 3122.5642 3133.9134 3215.6549 Zero-point correction (Hartree): 0.103915 TS.butanal2OO.1-5Hshift.ul ~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -381.56797938 E(CCSD/Aug-CC-pVTZ) (Hartree): -381.50159274 T1 diagnostic: 0.020692 E(MP2/Aug-CC-pVTZ) (Hartree): -381.46525156 E(MP3/Aug-CC-pVTZ) (Hartree): -381.48816184 E(PMP2/Aug-CC-pVTZ) (Hartree): -381.47228031 E(PMP3/Aug-CC-pVTZ) (Hartree): -381.49211315 E(PUHF/Aug-CC-pVTZ) (Hartree): -380.08199396 E(UHF/Aug-CC-pVTZ) (Hartree): -380.07186769 E(UM062X/Aug-CC-pVTZ) (Hartree): -382.10741989 Electronic state : 2-A Cartesian coordinates (Angs): H 1.352743 0.106528 -0.894806 O 1.132528 -1.060746 -0.818592 O 0.833913 -1.191695 0.533149 C -0.200644 -0.275165 0.811741 C 0.344791 1.160770 0.731256 C 1.061913 1.384113 -0.569181 H 0.441996 1.676634 -1.410861 H 2.020458 1.888238 -0.525313 H -0.513432 1.830619 0.825520 H 1.009475 1.314899 1.578041 C -1.367242 -0.516318 -0.134390 H -0.530515 -0.508435 1.827594 O -2.134830 0.343709 -0.458886 H -1.466516 -1.559026 -0.482103 Rotational constants (GHz): 3.4680400 2.5231300 2.0037700 Vibrational harmonic frequencies (cm-1): i1808.4532 89.4148 140.8977 250.8785 268.4243 392.8725 456.3078 475.3716 586.1159 614.5974 732.9512 805.0576 833.4562 967.1721 976.3955 1023.1229 1064.8648 1102.2224 1125.4724 1133.1456 1179.9804 1235.1969 1285.6570 1339.3343 1357.5217 1411.7479 1449.0486 1476.5831 1565.6063 1868.1081 2996.7690 3065.3156 3082.0001 3127.9230 3139.3007 3219.0091 Zero-point correction (Hartree): 0.104426 ################################################################################# butyl-2-OOH-1-acylperoxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- butyl2OOH1OOO.ccmpm 6.922e+41 0.03 0.03 6.632e+41 21 butyl2OOH1OOO.ccmpt 7.985e+41 0.26 0.26 5.110e+41 16.2 butyl2OOH1OOO.tcmpt 5.649e+41 0.07 0.07 4.999e+41 15.8 butyl2OOH1OOO.tcmpm 4.676e+41 0.00 0.00 4.676e+41 14.8 butyl2OOH1OOO.ccpmt 7.084e+41 0.63 0.63 2.451e+41 7.76 butyl2OOH1OOO.tcpmt 3.525e+41 0.42 0.42 1.743e+41 5.52 butyl2OOH1OOO.ccmpp 8.922e+41 1.27 1.27 1.043e+41 3.3 butyl2OOH1OOO.cpmpt 1.234e+42 1.60 1.60 8.264e+40 2.62 butyl2OOH1OOO.cpmpm 7.844e+41 1.49 1.49 6.345e+40 2.01 butyl2OOH1OOO.cpmpp 1.144e+42 1.72 1.72 6.230e+40 1.97 butyl2OOH1OOO.cmpmt 1.435e+42 1.89 1.89 5.913e+40 1.87 butyl2OOH1OOO.tcmpp 4.178e+41 1.46 1.46 3.523e+40 1.12 butyl2OOH1OOO.ccpmp 1.252e+42 2.47 2.47 1.923e+40 0.609 butyl2OOH1OOO.cpmmp 2.424e+42 2.88 2.88 1.882e+40 0.596 butyl2OOH1OOO.ccpmm 7.121e+41 2.31 2.31 1.444e+40 0.457 butyl2OOH1OOO.cpmmt 1.906e+42 2.97 2.97 1.267e+40 0.401 butyl2OOH1OOO.tcpmm 2.679e+41 1.84 1.84 1.201e+40 0.38 butyl2OOH1OOO.cmpmp 1.450e+42 2.90 2.90 1.091e+40 0.345 butyl2OOH1OOO.tmmmt 1.009e+42 2.71 2.71 1.036e+40 0.328 butyl2OOH1OOO.ccmmt 1.701e+42 3.06 3.06 9.625e+39 0.305 butyl2OOH1OOO.ccmmp 1.861e+42 3.16 3.16 9.018e+39 0.286 butyl2OOH1OOO.ccmmm 1.560e+42 3.07 3.07 8.718e+39 0.276 butyl2OOH1OOO.tcmmm 8.909e+41 2.82 2.82 7.649e+39 0.242 butyl2OOH1OOO.tmpmt 9.977e+41 2.94 2.94 6.967e+39 0.221 butyl2OOH1OOO.tcpmp 3.969e+41 2.56 2.56 5.287e+39 0.167 butyl2OOH1OOO.cmppt 1.417e+42 3.37 3.37 4.774e+39 0.151 butyl2OOH1OOO.cpmmm 1.102e+42 3.22 3.22 4.755e+39 0.151 butyl2OOH1OOO.tpmpp 1.723e+42 3.72 3.72 3.239e+39 0.103 butyl2OOH1OOO.tcmmp 8.431e+41 3.38 3.38 2.823e+39 0.0894 butyl2OOH1OOO.tmppt 9.379e+41 3.64 3.64 2.002e+39 0.0634 butyl2OOH1OOO.cctpm 1.778e+42 4.02 4.02 1.990e+39 0.063 butyl2OOH1OOO.tmpmp 6.879e+41 3.48 3.48 1.935e+39 0.0613 butyl2OOH1OOO.cmppp 1.124e+42 3.79 3.79 1.866e+39 0.0591 butyl2OOH1OOO.tpmpt 9.376e+41 3.76 3.76 1.625e+39 0.0515 butyl2OOH1OOO.cmpmm 5.783e+41 3.50 3.50 1.567e+39 0.0496 butyl2OOH1OOO.tctpm 1.191e+42 3.95 3.95 1.521e+39 0.0482 butyl2OOH1OOO.tmtpt 5.537e+41 3.53 3.53 1.435e+39 0.0454 butyl2OOH1OOO.cctmm 1.928e+42 4.28 4.28 1.401e+39 0.0444 butyl2OOH1OOO.tmppp 7.135e+41 3.89 3.89 9.949e+38 0.0315 butyl2OOH1OOO.cmtpm 2.170e+42 4.57 4.57 9.735e+38 0.0308 butyl2OOH1OOO.tctmm 1.177e+42 4.22 4.22 9.433e+38 0.0299 butyl2OOH1OOO.ccppt 1.374e+42 4.42 4.42 7.826e+38 0.0248 butyl2OOH1OOO.tpmmp 1.469e+42 4.49 4.49 7.521e+38 0.0238 butyl2OOH1OOO.cptmm 2.669e+42 4.88 4.88 7.029e+38 0.0223 butyl2OOH1OOO.tmtpp 6.606e+41 4.05 4.05 7.019e+38 0.0222 butyl2OOH1OOO.cptpp 3.365e+42 5.10 5.10 6.081e+38 0.0193 butyl2OOH1OOO.tpmmt 1.263e+42 4.56 4.56 5.696e+38 0.018 butyl2OOH1OOO.cmtpp 1.644e+42 4.72 4.72 5.645e+38 0.0179 butyl2OOH1OOO.cmtmm 2.134e+42 4.89 4.89 5.506e+38 0.0174 butyl2OOH1OOO.cptmp 3.327e+42 5.16 5.16 5.490e+38 0.0174 butyl2OOH1OOO.cmtmp 2.136e+42 4.96 4.96 4.930e+38 0.0156 butyl2OOH1OOO.tcppt 6.544e+41 4.29 4.29 4.640e+38 0.0147 butyl2OOH1OOO.cctmp 2.067e+42 5.16 5.16 3.399e+38 0.0108 butyl2OOH1OOO.cctpp 2.055e+42 5.20 5.20 3.145e+38 0.00996 butyl2OOH1OOO.tpmpm 9.625e+41 4.76 4.76 3.108e+38 0.00984 butyl2OOH1OOO.cctpt 2.248e+42 5.35 5.35 2.674e+38 0.00847 butyl2OOH1OOO.tmtmp 1.129e+42 4.97 4.97 2.579e+38 0.00817 butyl2OOH1OOO.tmtpm 4.655e+41 4.52 4.52 2.265e+38 0.00717 butyl2OOH1OOO.tctpt 1.110e+42 5.12 5.12 1.966e+38 0.00623 butyl2OOH1OOO.cptpt 3.580e+42 5.93 5.93 1.598e+38 0.00506 butyl2OOH1OOO.tmpmm 3.221e+41 4.62 4.62 1.318e+38 0.00418 butyl2OOH1OOO.tctpp 1.127e+42 5.40 5.40 1.243e+38 0.00394 butyl2OOH1OOO.tctmp 1.029e+42 5.44 5.44 1.052e+38 0.00333 butyl2OOH1OOO.tmtmm 1.008e+42 5.46 5.46 9.998e+37 0.00317 butyl2OOH1OOO.cmtmt 1.904e+42 5.93 5.93 8.526e+37 0.0027 butyl2OOH1OOO.cmppm 5.703e+41 5.25 5.25 8.089e+37 0.00256 butyl2OOH1OOO.cpppp 1.575e+42 5.87 5.87 7.845e+37 0.00248 butyl2OOH1OOO.cptmt 3.440e+42 6.41 6.41 6.832e+37 0.00216 butyl2OOH1OOO.ccppm 1.203e+42 5.84 5.84 6.237e+37 0.00198 butyl2OOH1OOO.tcppm 5.055e+41 5.35 5.35 6.005e+37 0.0019 butyl2OOH1OOO.tmtmt 8.807e+41 5.70 5.70 5.847e+37 0.00185 butyl2OOH1OOO.tptmp 2.222e+42 6.52 6.52 3.686e+37 0.00117 butyl2OOH1OOO.tpmmm 8.536e+41 5.96 5.96 3.629e+37 0.00115 butyl2OOH1OOO.tptpp 2.396e+42 6.68 6.68 3.040e+37 0.000963 butyl2OOH1OOO.tmppm 3.232e+41 5.57 5.57 2.642e+37 0.000837 butyl2OOH1OOO.tcppp 7.424e+41 6.18 6.18 2.194e+37 0.000695 butyl2OOH1OOO.tptpt 2.150e+42 6.84 6.84 2.079e+37 0.000658 butyl2OOH1OOO.tppmt 5.297e+41 6.04 6.04 1.955e+37 0.000619 butyl2OOH1OOO.tppmp 5.833e+41 6.48 6.48 1.040e+37 0.000329 butyl2OOH1OOO.tptmt 1.251e+42 7.09 7.09 7.920e+36 0.000251 butyl2OOH1OOO.tptpm 1.247e+42 7.49 7.49 4.004e+36 0.000127 butyl2OOH1OOO.tptmm 8.859e+41 7.48 7.48 2.878e+36 9.11e-05 butyl2OOH1OOO.tppmm 2.746e+41 7.37 7.37 1.078e+36 3.41e-05 butyl2OOH1OOO.tpppp 9.003e+41 8.50 8.50 5.242e+35 1.66e-05 butyl2OOH1OOO.tpppt 9.488e+41 8.72 8.72 3.835e+35 1.21e-05 butyl2OOH1OOO.tpppm 2.959e+41 10.12 10.12 1.113e+34 3.52e-07 Total 3.158e+42 100 butyl2OOH1OOO.ccmmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52511657 Electronic state : 2-A Cartesian coordinates (Angs): C 0.662356 -0.307234 0.176413 C -0.602757 -0.028349 -0.611846 O 0.794369 -0.654011 1.289750 O 1.764923 -0.017403 -0.684467 O 2.922848 -0.126063 -0.093961 O -1.706044 -0.611940 0.026265 C -0.862047 1.477048 -0.684706 H -0.479217 -0.442008 -1.616181 O -1.513114 -2.021003 -0.008132 C -0.959223 2.143309 0.682456 H -0.060281 1.920015 -1.276084 H -1.788152 1.608893 -1.244423 H -0.021353 2.062587 1.232352 H -1.740270 1.684514 1.285369 H -1.188743 3.200809 0.567277 H -2.255812 -2.300093 -0.557850 Rotational constants (GHz): 2.0250600 1.3229600 0.9873500 Vibrational harmonic frequencies (cm-1): 43.2300 79.1854 109.6710 129.5425 181.1093 197.3832 211.6725 239.9833 295.1174 339.7175 373.2640 491.9712 532.8289 667.0143 751.7488 800.5149 871.4021 929.6599 988.6950 1044.1061 1063.4378 1102.3053 1123.0285 1203.0495 1229.9494 1290.6763 1318.9895 1372.1397 1396.1175 1426.2263 1428.0388 1482.9732 1505.4929 1506.8346 1973.7396 3068.9384 3073.9225 3084.2325 3121.0876 3144.4004 3157.7543 3825.3201 Zero-point correction (Hartree): 0.118867 butyl2OOH1OOO.ccmmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52496600 Electronic state : 2-A Cartesian coordinates (Angs): C 0.446124 -0.449294 0.294452 C -0.727949 0.306552 -0.305403 O 0.572609 -0.855314 1.389562 O 1.461689 -0.561446 -0.697696 O 2.568148 -1.084290 -0.244993 O -1.930729 -0.278597 0.122014 C -0.730924 1.741062 0.208998 H -0.650309 0.275360 -1.395197 O -1.930487 -1.618281 -0.358171 C 0.550104 2.487825 -0.144219 H -1.599681 2.237854 -0.222019 H -0.871980 1.703486 1.289681 H 0.735092 2.472073 -1.218434 H 1.417466 2.051713 0.352228 H 0.478533 3.526348 0.171352 H -2.663087 -1.600279 -0.986309 Rotational constants (GHz): 1.8286900 1.4518800 0.9677400 Vibrational harmonic frequencies (cm-1): 39.4290 80.2405 105.1450 134.3714 176.9699 186.1899 208.9549 251.7252 264.9045 350.3140 382.5445 467.7276 504.5262 700.2758 725.3547 811.8724 879.1390 942.3348 1010.2556 1048.0465 1073.3239 1104.5461 1140.4115 1194.4715 1223.4490 1277.7449 1328.9237 1370.3915 1392.3552 1421.2196 1428.7201 1495.0838 1506.8015 1511.2121 1968.1990 3066.3041 3073.2212 3084.4426 3120.8664 3141.6539 3150.4429 3825.6234 Zero-point correction (Hartree): 0.118851 butyl2OOH1OOO.ccmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52509819 Electronic state : 2-A Cartesian coordinates (Angs): C -0.918739 0.120289 0.222132 C 0.522542 -0.000817 -0.232608 O -1.367227 0.712292 1.131044 O -1.708472 -0.694473 -0.643446 O -2.961182 -0.763283 -0.286202 O 1.257779 1.109622 0.204485 C 1.154234 -1.238055 0.400075 H 0.543372 -0.070138 -1.324078 O 0.722051 2.249478 -0.456869 C 2.572938 -1.475276 -0.098985 H 1.137690 -1.103683 1.482761 H 0.517774 -2.092493 0.166308 H 3.218118 -0.635038 0.148843 H 2.585335 -1.609953 -1.180988 H 2.990841 -2.371270 0.356026 H 1.477423 2.536652 -0.984655 Rotational constants (GHz): 2.1736100 1.1716200 0.8719400 Vibrational harmonic frequencies (cm-1): 45.5926 87.5858 103.4866 119.7843 187.3767 199.6443 207.0260 252.5803 267.9047 332.5260 366.0190 491.3131 508.5126 680.6166 759.2560 779.4783 886.9583 946.4565 988.8451 1055.0227 1067.7059 1097.2475 1143.5167 1203.0171 1228.5709 1285.1485 1326.6438 1382.0463 1390.7884 1416.2611 1428.5523 1484.7310 1502.7522 1510.5966 1973.5723 3064.3014 3070.6360 3078.4430 3118.0400 3142.4979 3156.2367 3826.0532 Zero-point correction (Hartree): 0.118837 butyl2OOH1OOO.ccmpm ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.80470043 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.72066075 T1 diagnostic: 0.019993 E(MP2/Aug-CC-pVTZ) (Hartree): -531.68148755 E(MP3/Aug-CC-pVTZ) (Hartree): -531.70314017 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.68420516 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.70476189 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.84525958 E(UHF/Aug-CC-pVTZ) (Hartree): -529.84078100 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53051399 Electronic state : 2-A Cartesian coordinates (Angs): C 0.617494 -0.396795 0.083826 C -0.634329 0.054816 -0.639768 O 0.705776 -1.051464 1.060829 O 1.745756 0.107953 -0.609905 O 2.882665 -0.214246 -0.052962 O -1.757773 -0.493858 -0.003819 C -0.780401 1.574731 -0.596053 H -0.574543 -0.298917 -1.673199 O -1.714093 -1.901502 -0.170468 C -0.734584 2.138756 0.818912 H 0.010622 2.004142 -1.210147 H -1.730455 1.809168 -1.075370 H 0.230459 1.948279 1.291663 H -1.508707 1.694107 1.441244 H -0.885270 3.216178 0.801103 H -1.249825 -2.177072 0.633806 Rotational constants (GHz): 2.0411900 1.3684000 0.9853800 Vibrational harmonic frequencies (cm-1): 57.6925 80.5722 112.0144 157.4429 183.5449 200.3008 243.9363 297.0774 351.4486 384.0153 428.7179 485.0291 540.4283 639.8246 759.8484 809.1491 873.9432 936.6386 990.7926 1055.2862 1069.5582 1107.5170 1127.7576 1202.3697 1222.0504 1293.2379 1312.4092 1371.8123 1398.2928 1426.0174 1433.3089 1482.3628 1504.1871 1508.6155 1943.7426 3066.1596 3067.9476 3090.9944 3125.7797 3142.3918 3157.9780 3772.7132 Zero-point correction (Hartree): 0.119410 butyl2OOH1OOO.ccmpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52855543 Electronic state : 2-A Cartesian coordinates (Angs): C 0.307990 -0.605851 0.200488 C -0.646000 0.456267 -0.307559 O 0.145423 -1.365250 1.087362 O 1.491213 -0.574679 -0.580408 O 2.402114 -1.416720 -0.172221 O -1.952798 0.112716 0.072027 C -0.367171 1.817205 0.327152 H -0.561543 0.505731 -1.396830 O -2.271261 -1.128240 -0.538264 C 0.999237 2.394814 -0.020799 H -1.159966 2.479096 -0.020553 H -0.483366 1.713564 1.406721 H 1.152717 2.425569 -1.099396 H 1.810383 1.813983 0.415129 H 1.077227 3.410861 0.360341 H -2.117315 -1.746029 0.190939 Rotational constants (GHz): 1.8552500 1.4739500 0.9368500 Vibrational harmonic frequencies (cm-1): 48.1929 75.6909 114.2865 148.6005 193.9149 220.6103 248.2569 268.0555 348.8530 382.1655 409.1232 458.3520 524.4715 688.5955 716.0284 816.2786 881.9076 948.9780 1014.4076 1057.6196 1079.8399 1111.7361 1140.1989 1194.4775 1220.8706 1273.7700 1320.1144 1368.8340 1405.3977 1423.9606 1428.7260 1496.6882 1507.1443 1512.0656 1946.1075 3068.8292 3073.6730 3082.6999 3122.5302 3146.8349 3152.7708 3785.2533 Zero-point correction (Hartree): 0.119437 butyl2OOH1OOO.ccmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53007533 Electronic state : 2-A Cartesian coordinates (Angs): C -0.916169 0.139763 0.132499 C 0.539965 -0.003596 -0.256415 O -1.415596 0.969045 0.806076 O -1.650653 -0.917542 -0.460108 O -2.924296 -0.888038 -0.172075 O 1.247976 1.119362 0.194435 C 1.170670 -1.230240 0.397544 H 0.596314 -0.076162 -1.347637 O 0.775728 2.252052 -0.516384 C 2.611913 -1.429416 -0.052266 H 1.117079 -1.101703 1.480055 H 0.564077 -2.098130 0.139630 H 3.224377 -0.570568 0.212418 H 2.663167 -1.564295 -1.132911 H 3.036718 -2.313694 0.418873 H 0.094726 2.586456 0.085842 Rotational constants (GHz): 2.1793300 1.2156800 0.8531600 Vibrational harmonic frequencies (cm-1): 61.8002 82.4769 102.6843 151.9570 181.1066 212.7092 253.0344 272.2956 336.8054 376.7335 421.1029 481.7262 517.9907 648.6581 766.8790 791.4762 887.8408 956.7403 990.5442 1056.2387 1080.2162 1109.5004 1146.3577 1203.3098 1222.8692 1279.4630 1325.9784 1372.9589 1394.2412 1418.2952 1432.2532 1485.5097 1502.2985 1510.8368 1944.0329 3053.7760 3072.6380 3079.3945 3122.5025 3143.9059 3161.0247 3777.1580 Zero-point correction (Hartree): 0.119352 butyl2OOH1OOO.ccpmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52690095 Electronic state : 2-A Cartesian coordinates (Angs): C -0.695589 -0.508672 0.100518 C 0.519486 -0.035839 0.869799 O -0.782937 -1.399045 -0.668116 O -1.794522 0.318661 0.446825 O -2.888746 0.023422 -0.202554 O 1.559468 -0.968848 0.720749 C 0.875323 1.421628 0.545554 H 0.275078 -0.110465 1.932984 O 2.011040 -0.961309 -0.625302 C 0.807807 1.821070 -0.925058 H 0.194634 2.049505 1.121697 H 1.876647 1.581981 0.945593 H -0.180266 1.625016 -1.346223 H 1.543842 1.286940 -1.517962 H 0.991930 2.889648 -1.023448 H 1.421543 -1.614790 -1.030329 Rotational constants (GHz): 2.3815700 1.2819000 1.0420800 Vibrational harmonic frequencies (cm-1): 49.3833 73.1009 112.1788 163.3089 191.0292 215.0154 251.8803 302.8085 354.8114 380.2043 439.7901 443.3887 579.4423 649.2687 775.6342 807.7126 869.6056 923.8079 973.4390 1047.3042 1066.2368 1096.8772 1139.8272 1184.9859 1217.6684 1284.8031 1322.0506 1376.0869 1399.6830 1422.9302 1438.0778 1476.5532 1504.4343 1512.4165 1943.2789 3067.3422 3076.0613 3086.1041 3121.0028 3134.3695 3177.7372 3774.2291 Zero-point correction (Hartree): 0.119435 butyl2OOH1OOO.ccpmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52662235 Electronic state : 2-A Cartesian coordinates (Angs): C -0.553990 -0.616789 0.061331 C 0.611235 0.201017 0.581724 O -0.521902 -1.651880 -0.505767 O -1.768219 0.046313 0.368003 O -2.824372 -0.565659 -0.097998 O 1.707612 -0.660316 0.783848 C 0.941132 1.404137 -0.305945 H 0.356544 0.544581 1.587671 O 2.231771 -1.051312 -0.476615 C -0.093349 2.521793 -0.249986 H 1.906810 1.763905 0.050177 H 1.089231 1.061182 -1.328348 H -0.287495 2.830992 0.777515 H -1.042182 2.227192 -0.693660 H 0.272919 3.388524 -0.796753 H 1.674890 -1.814501 -0.691120 Rotational constants (GHz): 2.0827300 1.3714900 0.9248900 Vibrational harmonic frequencies (cm-1): 29.9742 71.7965 109.5240 169.0188 183.5210 236.8970 266.9392 289.5900 349.2388 366.5464 398.6478 438.9662 583.3577 701.6964 741.6959 814.5510 890.2461 923.2504 979.7841 1053.1600 1070.8241 1105.3027 1156.3139 1160.3798 1211.4728 1266.0074 1320.2818 1360.8446 1399.8919 1425.4671 1443.5729 1495.8043 1506.7697 1512.6375 1936.2371 3072.4833 3083.9396 3088.9956 3130.2644 3146.5413 3156.0226 3770.4348 Zero-point correction (Hartree): 0.119419 butyl2OOH1OOO.ccpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52959696 Electronic state : 2-A Cartesian coordinates (Angs): C 0.979043 0.264424 0.127103 C -0.424412 -0.124926 0.539647 O 1.376569 1.323479 -0.208760 O 1.808290 -0.882915 0.188863 O 3.038363 -0.653390 -0.186501 O -1.183773 1.041306 0.741549 C -1.044703 -1.116638 -0.445946 H -0.371675 -0.577766 1.533908 O -1.423137 1.651771 -0.517888 C -2.494431 -1.408080 -0.087643 H -0.977595 -0.704505 -1.452229 H -0.445461 -2.026991 -0.422698 H -3.093502 -0.502036 -0.149562 H -2.575397 -1.799965 0.926918 H -2.912190 -2.145565 -0.770217 H -0.647668 2.226142 -0.603186 Rotational constants (GHz): 2.6201500 1.1472300 0.8740200 Vibrational harmonic frequencies (cm-1): 56.3084 74.7118 108.5099 163.1200 185.7253 215.8430 272.1204 302.1174 346.1717 376.3613 404.7448 437.1243 621.2722 657.2326 761.2948 806.4606 887.7480 938.8452 972.1068 1030.2047 1076.5716 1098.9256 1158.7611 1175.7615 1216.4261 1277.2401 1319.5093 1377.9405 1385.4455 1417.6017 1434.2878 1486.5416 1499.6035 1508.9604 1940.6011 3070.5073 3077.6925 3089.1772 3126.9440 3144.0759 3159.2764 3774.2319 Zero-point correction (Hartree): 0.119454 butyl2OOH1OOO.ccppm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52054795 Electronic state : 2-A Cartesian coordinates (Angs): C -0.698670 -0.558988 0.045145 C 0.508911 -0.098507 0.838522 O -0.800053 -1.394000 -0.771782 O -1.805218 0.240531 0.480905 O -2.909746 -0.015209 -0.162937 O 1.576773 -0.994673 0.669878 C 0.833797 1.379572 0.573871 H 0.257714 -0.226071 1.894707 O 2.091084 -0.853318 -0.649933 C 0.638961 1.858325 -0.861908 H 0.206123 1.973827 1.238053 H 1.864662 1.527445 0.899437 H -0.405532 1.775356 -1.164984 H 1.239559 1.284998 -1.562453 H 0.915044 2.908475 -0.942262 H 3.001718 -0.593085 -0.465327 Rotational constants (GHz): 2.4436000 1.2495400 1.0275200 Vibrational harmonic frequencies (cm-1): 54.3525 80.1366 113.0905 119.6513 183.1726 194.0372 218.1872 237.6232 293.0540 351.0024 373.4142 434.2524 584.6588 643.7121 769.2612 790.7066 871.5218 908.5121 972.5267 1031.8100 1061.9354 1094.5041 1133.0375 1189.5094 1230.0520 1282.1012 1321.1125 1370.9685 1391.7198 1420.3404 1425.4709 1480.3786 1506.8629 1510.8860 1979.2352 3073.1450 3076.2010 3086.0458 3116.8077 3137.1852 3170.0937 3827.7984 Zero-point correction (Hartree): 0.118715 butyl2OOH1OOO.ccppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52287959 Electronic state : 2-A Cartesian coordinates (Angs): C 1.002653 0.318389 0.135367 C -0.409042 -0.080075 0.527754 O 1.447045 1.378819 -0.096281 O 1.793203 -0.874126 0.108786 O 3.041059 -0.655869 -0.201247 O -1.198891 1.070227 0.693217 C -1.006123 -1.121434 -0.417333 H -0.354193 -0.495182 1.539189 O -1.397309 1.655754 -0.588627 C -2.428745 -1.484115 -0.015665 H -0.977024 -0.733451 -1.435118 H -0.367885 -2.003532 -0.390400 H -3.088929 -0.618558 -0.055944 H -2.459804 -1.872691 1.002712 H -2.831372 -2.245589 -0.680629 H -2.354114 1.573968 -0.687321 Rotational constants (GHz): 2.5726800 1.1472500 0.8652300 Vibrational harmonic frequencies (cm-1): 41.8745 91.6459 109.6261 135.4215 176.7476 196.1537 211.1359 269.8291 300.1352 348.7441 374.0489 406.7051 610.6796 636.4305 759.7690 796.6420 880.1941 926.6612 971.7028 1030.7043 1062.7276 1094.9664 1158.6017 1178.7976 1228.2901 1278.1159 1318.7517 1374.2898 1385.2756 1417.5079 1422.2631 1490.3932 1501.3216 1503.7396 1975.6332 3068.5204 3069.6639 3095.2236 3125.3093 3146.0528 3149.6433 3820.5798 Zero-point correction (Hartree): 0.118785 butyl2OOH1OOO.cctmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52304063 Electronic state : 2-A Cartesian coordinates (Angs): C 0.834447 -0.473553 0.171075 C -0.504993 -0.246107 -0.485234 O 1.092026 -0.915584 1.228093 O 1.829702 -0.001861 -0.736639 O 3.038266 -0.073055 -0.251926 O -1.427485 -0.939077 0.328803 C -0.802556 1.250725 -0.598734 H -0.481839 -0.703342 -1.478613 O -2.648187 -0.971024 -0.399554 C -0.740350 1.966663 0.744016 H -0.095238 1.685078 -1.305240 H -1.792598 1.339106 -1.044607 H 0.270921 1.960352 1.153281 H -1.393355 1.487409 1.472762 H -1.048910 3.004741 0.638812 H -3.252852 -0.554907 0.226651 Rotational constants (GHz): 2.6240800 1.0781300 0.9371700 Vibrational harmonic frequencies (cm-1): 45.1354 66.9997 90.8356 134.7862 178.0305 200.5464 208.9538 240.4737 309.7303 347.4462 389.7202 428.0115 546.7371 679.3308 761.4459 809.3892 867.8100 896.0992 993.5103 1050.1664 1078.9496 1095.3230 1121.9019 1181.0185 1229.6996 1284.8246 1319.0158 1376.7413 1393.3289 1418.1690 1425.9820 1490.0037 1505.1399 1506.3086 1968.3676 3066.5656 3069.6238 3091.9872 3121.9362 3141.3514 3149.6850 3829.0489 Zero-point correction (Hartree): 0.118716 butyl2OOH1OOO.cctmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52171777 Electronic state : 2-A Cartesian coordinates (Angs): C 0.729708 -0.517323 0.225243 C -0.621451 -0.049408 -0.267260 O 1.002751 -1.011732 1.256306 O 1.701402 -0.210703 -0.768441 O 2.923383 -0.453573 -0.380712 O -1.507899 -1.091824 0.096046 C -0.969430 1.283484 0.390055 H -0.595968 0.045542 -1.355078 O -2.743161 -0.807558 -0.546564 C 0.033959 2.382808 0.060473 H -1.963063 1.561755 0.041379 H -1.021928 1.115655 1.467269 H 0.149362 2.500432 -1.017359 H 1.017399 2.169458 0.480446 H -0.298539 3.334610 0.469109 H -3.335783 -0.721699 0.210078 Rotational constants (GHz): 2.3224800 1.1322800 0.8987300 Vibrational harmonic frequencies (cm-1): 40.1180 74.6694 103.7249 120.4970 190.1615 196.8384 209.3175 251.2020 287.4160 344.9223 369.9933 397.5854 542.2626 715.2947 732.0566 816.1373 883.0157 907.8101 1021.0569 1067.8200 1075.7059 1118.2874 1136.8004 1157.5906 1217.1463 1277.9319 1326.3083 1378.4250 1394.0234 1418.4887 1425.8681 1495.2312 1505.5635 1511.3477 1962.2477 3065.6119 3075.3422 3089.0718 3121.1687 3141.3215 3149.1389 3830.9303 Zero-point correction (Hartree): 0.118796 butyl2OOH1OOO.cctpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52350688 Electronic state : 2-A Cartesian coordinates (Angs): C 0.823568 -0.494522 0.155046 C -0.517832 -0.222247 -0.480964 O 1.085044 -1.014848 1.174837 O 1.817380 0.030869 -0.724801 O 3.029460 -0.098862 -0.261556 O -1.449602 -0.892616 0.340723 C -0.788454 1.281138 -0.572797 H -0.516522 -0.667919 -1.480566 O -2.696404 -0.822163 -0.341735 C -0.682497 1.975803 0.777988 H -0.089614 1.709687 -1.291119 H -1.789541 1.391174 -0.987407 H 0.335877 1.937458 1.168615 H -1.340371 1.503375 1.505804 H -0.963964 3.023190 0.690805 H -2.931596 -1.757037 -0.381517 Rotational constants (GHz): 2.6276600 1.0848400 0.9336000 Vibrational harmonic frequencies (cm-1): 47.0604 68.7111 88.0729 140.3876 174.6382 207.6652 209.9415 239.7431 311.7546 348.9218 389.8123 435.0127 539.0651 673.8819 764.8510 810.9206 866.2047 897.5240 994.0711 1051.7506 1076.4379 1096.5625 1124.3037 1183.3663 1230.7986 1287.0641 1317.1073 1376.4637 1398.3963 1414.6135 1426.6972 1489.1505 1504.8928 1507.9752 1967.9827 3060.7826 3066.0815 3092.7627 3125.3512 3143.1486 3153.7280 3832.5684 Zero-point correction (Hartree): 0.118775 butyl2OOH1OOO.cctpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52167301 Electronic state : 2-A Cartesian coordinates (Angs): C 0.727563 -0.522845 0.231028 C -0.624807 -0.042473 -0.244616 O 1.011966 -1.034634 1.249990 O 1.689695 -0.209449 -0.772845 O 2.914824 -0.464695 -0.404185 O -1.523928 -1.064498 0.145026 C -0.955548 1.297447 0.408041 H -0.611290 0.046669 -1.333630 O -2.779031 -0.730709 -0.434260 C 0.038226 2.393408 0.042728 H -1.960581 1.565546 0.086252 H -0.983374 1.136660 1.486629 H 0.124912 2.504405 -1.038653 H 1.033228 2.184833 0.437280 H -0.284303 3.347804 0.453300 H -2.939405 -1.507254 -0.984065 Rotational constants (GHz): 2.3139800 1.1336200 0.8966200 Vibrational harmonic frequencies (cm-1): 37.9509 73.7517 108.6784 118.2047 188.0359 205.2846 218.3450 252.1500 290.7231 342.3149 373.8634 396.3720 539.2716 714.4909 730.8295 811.9052 880.4367 906.3711 1021.6506 1064.9222 1072.2753 1118.7264 1138.0563 1154.8393 1217.8692 1276.0075 1329.0314 1374.5649 1406.9361 1415.9888 1426.4606 1494.4083 1505.6756 1511.0077 1964.4029 3064.9620 3075.9967 3087.5532 3122.2400 3144.6641 3149.0310 3829.2629 Zero-point correction (Hartree): 0.118819 butyl2OOH1OOO.cctpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52129331 Electronic state : 2-A Cartesian coordinates (Angs): C 1.065391 -0.365900 0.137266 C -0.374187 -0.052548 -0.197562 O 1.512420 -1.192755 0.841667 O 1.877850 0.575765 -0.563832 O 3.150114 0.444968 -0.308682 O -1.138016 -1.134139 0.299657 C -0.792124 1.281153 0.423442 H -0.471776 -0.013482 -1.285289 O -2.242991 -1.315963 -0.578195 C -2.247172 1.613074 0.124254 H -0.631050 1.213524 1.501120 H -0.131802 2.060138 0.040629 H -2.909250 0.849578 0.527312 H -2.420708 1.674282 -0.950288 H -2.513773 2.570390 0.568358 H -2.108103 -2.232109 -0.851156 Rotational constants (GHz): 2.7111200 1.0200500 0.8227400 Vibrational harmonic frequencies (cm-1): 43.9045 66.4537 95.4725 110.2566 178.5718 196.6318 235.7634 259.5416 315.1750 336.4249 379.7457 438.0542 482.8660 669.9694 786.0724 786.4330 886.9545 909.9308 1004.1282 1054.8502 1075.3928 1099.9563 1148.0351 1172.2161 1227.4874 1285.4702 1319.5527 1376.2952 1386.3077 1415.5411 1421.4251 1484.6899 1499.9101 1510.2643 1967.1220 3068.4831 3073.8001 3081.0320 3117.2652 3143.5519 3158.8960 3823.1260 Zero-point correction (Hartree): 0.118677 butyl2OOH1OOO.cmpmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52491701 Electronic state : 2-A Cartesian coordinates (Angs): C 0.679028 -0.583784 0.204623 C -0.520210 0.064213 0.875380 O 0.782180 -1.688875 -0.184900 O 1.763669 0.343502 0.164010 O 2.847710 -0.167707 -0.352354 O -0.561141 1.453623 0.633409 C -1.811441 -0.682276 0.572180 H -0.320737 0.009981 1.951342 O -0.477478 1.664566 -0.772307 C -2.266448 -0.640122 -0.881608 H -1.659318 -1.715978 0.886512 H -2.578084 -0.257150 1.220378 H -1.490221 -1.010450 -1.550016 H -2.522545 0.371826 -1.184845 H -3.146144 -1.269345 -1.006659 H 0.391947 2.082063 -0.843014 Rotational constants (GHz): 2.4773300 1.2986600 1.0396900 Vibrational harmonic frequencies (cm-1): 46.2436 100.7504 103.6411 173.1839 194.5719 217.3703 272.3219 299.1286 345.6630 367.9068 384.8182 522.0299 557.5685 589.0999 788.0485 830.8466 849.2709 877.6344 964.7368 1036.5235 1090.5847 1097.0603 1153.7352 1170.8407 1222.6364 1295.6807 1331.0382 1375.5595 1386.0058 1423.7827 1426.5851 1477.4065 1504.6651 1510.3377 1956.8613 3056.9130 3078.3562 3080.5074 3118.2708 3145.8067 3164.8414 3800.4061 Zero-point correction (Hartree): 0.119351 butyl2OOH1OOO.cmpmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52546227 Electronic state : 2-A Cartesian coordinates (Angs): C 0.492026 -0.596561 -0.008219 C -0.590854 0.326568 0.529978 O 0.375394 -1.547143 -0.691327 O 1.761318 -0.151856 0.467357 O 2.746733 -0.902078 0.055411 O -0.121835 1.655799 0.555279 C -1.902632 0.156170 -0.221552 H -0.726117 0.086400 1.590168 O 0.243327 1.987172 -0.781395 C -2.633599 -1.126482 0.158088 H -2.509703 1.027017 0.026120 H -1.705388 0.186623 -1.292427 H -2.851093 -1.148686 1.227021 H -2.045537 -2.006813 -0.092488 H -3.580823 -1.192638 -0.373698 H 1.189510 2.154772 -0.677068 Rotational constants (GHz): 2.2163700 1.3289600 0.9439600 Vibrational harmonic frequencies (cm-1): 30.1508 93.5333 112.4677 129.6569 170.7035 208.0298 250.2562 292.6744 298.6666 367.9225 393.0912 470.8373 553.8371 599.7721 767.6622 828.8210 858.7695 903.1900 981.2389 1048.5589 1093.1866 1098.5817 1146.2691 1180.0757 1223.0238 1272.4123 1317.0225 1369.0520 1382.0260 1415.8257 1420.1676 1493.2531 1506.7228 1516.6133 1957.2851 3061.0143 3067.7030 3087.5790 3127.2445 3142.5962 3159.8104 3807.9495 Zero-point correction (Hartree): 0.118932 butyl2OOH1OOO.cmpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52719002 Electronic state : 2-A Cartesian coordinates (Angs): C 0.850955 -0.635578 0.094926 C -0.536413 -0.177438 0.513410 O 1.166216 -1.704896 -0.281905 O 1.794008 0.424121 0.251860 O 3.011237 0.065628 -0.054672 O -0.633567 1.224146 0.593500 C -1.602977 -0.824356 -0.360848 H -0.665635 -0.494082 1.554060 O -0.467597 1.742612 -0.720340 C -3.001270 -0.413013 0.073858 H -1.421676 -0.539971 -1.396980 H -1.469059 -1.903681 -0.296272 H -3.132005 0.663955 -0.013761 H -3.188324 -0.692615 1.111582 H -3.751039 -0.900411 -0.546199 H 0.403598 2.156219 -0.648038 Rotational constants (GHz): 2.8817400 1.1357100 0.8942600 Vibrational harmonic frequencies (cm-1): 27.9289 75.3929 105.1099 159.8085 179.6208 214.9911 281.5221 292.2738 332.7728 345.5350 386.3088 466.3261 571.4685 634.0024 763.5636 831.4586 838.0743 893.5686 971.3327 1029.1024 1092.4192 1119.1498 1167.0700 1176.4663 1220.4432 1278.1482 1310.7139 1365.8715 1385.8860 1416.8113 1420.9946 1486.8792 1501.3594 1509.9555 1953.5444 3061.7387 3068.6329 3094.0260 3128.1865 3144.1496 3156.3644 3800.2466 Zero-point correction (Hartree): 0.119055 butyl2OOH1OOO.cmppm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52205236 Electronic state : 2-A Cartesian coordinates (Angs): C 0.703746 -0.540235 0.148366 C -0.476529 0.087569 0.873774 O 0.737358 -1.573053 -0.417760 O 1.839092 0.285685 0.316102 O 2.891964 -0.164438 -0.309109 O -0.569996 1.463281 0.552534 C -1.756795 -0.708039 0.671973 H -0.216238 0.095241 1.936862 O -0.353233 1.606340 -0.846611 C -2.356689 -0.641271 -0.728464 H -1.530478 -1.744613 0.925541 H -2.480700 -0.348879 1.403721 H -1.619728 -0.881292 -1.492732 H -2.774502 0.345184 -0.933666 H -3.176326 -1.352571 -0.813492 H -1.245900 1.756257 -1.181376 Rotational constants (GHz): 2.5854400 1.2600500 1.0396400 Vibrational harmonic frequencies (cm-1): 58.3815 90.6432 110.6100 164.3805 182.5522 222.8488 257.9025 289.3728 303.0112 354.0408 386.8431 501.4715 585.7606 601.0885 789.1643 835.7043 861.7147 898.2283 965.8104 1038.7051 1087.1313 1105.1092 1148.7142 1165.4875 1222.7043 1294.7916 1346.5105 1377.2846 1387.7894 1397.6112 1421.4281 1479.8712 1505.3058 1520.9462 1947.9120 3065.6828 3067.6691 3081.8060 3115.7003 3135.1504 3154.9650 3825.5648 Zero-point correction (Hartree): 0.119270 butyl2OOH1OOO.cmppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52402807 Electronic state : 2-A Cartesian coordinates (Angs): C -0.566811 -0.502954 0.086288 C 0.576090 0.276959 -0.551271 O -0.517199 -1.276444 0.973078 O -1.768707 -0.176243 -0.585624 O -2.814510 -0.769506 -0.078414 O 0.237230 1.649008 -0.587849 C 1.901449 -0.014516 0.129315 H 0.615889 0.003482 -1.610154 O -0.069456 2.041927 0.744388 C 2.429765 -1.405279 -0.204259 H 2.604275 0.747372 -0.211978 H 1.779762 0.093625 1.206934 H 2.568527 -1.522231 -1.279838 H 1.745630 -2.177599 0.142094 H 3.392358 -1.571727 0.275111 H 0.711745 2.551883 0.992766 Rotational constants (GHz): 2.1376400 1.3233000 0.9613900 Vibrational harmonic frequencies (cm-1): 46.7298 91.8256 118.5083 127.5516 174.6111 202.3361 220.8787 252.2832 294.4227 371.4165 379.3043 478.3942 556.2106 607.6498 776.3402 835.1674 880.5695 909.5039 981.6092 1052.7820 1093.8531 1096.2753 1142.3701 1182.9322 1222.8447 1282.1368 1321.1127 1374.2958 1388.4640 1398.8944 1418.3036 1491.1572 1505.8449 1514.9674 1949.6175 3069.0543 3072.8940 3076.3422 3122.1581 3142.1961 3157.1192 3820.7682 Zero-point correction (Hartree): 0.118924 butyl2OOH1OOO.cmppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52459889 Electronic state : 2-A Cartesian coordinates (Angs): C -0.866829 -0.559245 -0.002146 C 0.504151 -0.130809 -0.504365 O -1.125192 -1.487637 0.675614 O -1.850534 0.312840 -0.524221 O -3.056520 0.014465 -0.124213 O 0.624319 1.275499 -0.464397 C 1.608064 -0.870128 0.230679 H 0.542117 -0.348531 -1.576860 O 0.386361 1.676386 0.879427 C 2.986909 -0.472044 -0.275608 H 1.506604 -0.676833 1.298975 H 1.438045 -1.938271 0.097757 H 3.166574 0.594586 -0.143352 H 3.093021 -0.691995 -1.338502 H 3.764003 -1.014499 0.259086 H 1.268406 1.936467 1.173847 Rotational constants (GHz): 2.9146000 1.0941700 0.9094900 Vibrational harmonic frequencies (cm-1): 43.0602 77.8434 91.8104 149.1383 158.8904 204.1217 242.0817 284.1097 294.4611 343.2393 384.7636 487.4289 534.7031 645.2961 762.9095 838.5573 876.0016 900.6025 970.9977 1029.5620 1088.4299 1109.7778 1160.5725 1177.7722 1221.8903 1287.9014 1314.0117 1360.4145 1397.4179 1401.3087 1421.8263 1488.9616 1503.2270 1508.6827 1948.0287 3065.7063 3067.1669 3090.6797 3119.8791 3140.5456 3147.2448 3818.0681 Zero-point correction (Hartree): 0.118827 butyl2OOH1OOO.cmtmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52204398 Electronic state : 2-A Cartesian coordinates (Angs): C -0.943304 0.339132 0.237192 C 0.454456 -0.157029 0.565524 O -1.334676 1.449412 0.293229 O -1.780311 -0.754812 -0.080570 O -3.004460 -0.390913 -0.352599 O 0.749726 -1.169115 -0.378804 C 1.462673 0.980615 0.578541 H 0.384367 -0.619183 1.557574 O 1.894949 -1.853694 0.107073 C 1.704213 1.579872 -0.801002 H 1.094676 1.741519 1.266651 H 2.389638 0.590277 0.997758 H 0.789654 2.008842 -1.208276 H 2.063988 0.826550 -1.501532 H 2.449329 2.371009 -0.745364 H 2.558298 -1.621583 -0.554964 Rotational constants (GHz): 2.3693200 1.2047200 0.8878100 Vibrational harmonic frequencies (cm-1): 32.6100 72.9821 107.1616 127.1989 177.7568 197.7221 213.8365 259.8453 300.6549 361.4962 403.2768 429.6979 566.3203 627.8718 758.4417 817.5181 875.8563 895.0931 999.9937 1053.8680 1083.2418 1096.5235 1151.3643 1170.5170 1214.6939 1288.9075 1344.7517 1375.4787 1381.5462 1411.6501 1422.2605 1484.0843 1501.2510 1512.3989 1944.8114 3037.6396 3073.0109 3091.0755 3124.6524 3144.4664 3151.4199 3816.9317 Zero-point correction (Hartree): 0.118697 butyl2OOH1OOO.cmtmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52204483 Electronic state : 2-A Cartesian coordinates (Angs): C -0.858769 0.286572 -0.174178 C 0.550522 -0.153937 0.191652 O -1.186676 1.153612 -0.900484 O -1.781252 -0.524179 0.526872 O -3.024729 -0.256611 0.234852 O 0.668158 -1.423259 -0.431927 C 1.590591 0.845545 -0.269752 H 0.586232 -0.296758 1.276501 O 1.766488 -2.082202 0.183129 C 1.537988 2.141610 0.530508 H 2.564888 0.371580 -0.149443 H 1.436571 1.040332 -1.331369 H 1.691077 1.950426 1.593331 H 0.579441 2.643360 0.405382 H 2.316400 2.826414 0.200454 H 2.367492 -2.192974 -0.563771 Rotational constants (GHz): 2.0131500 1.2507200 0.8587200 Vibrational harmonic frequencies (cm-1): 34.0404 98.5486 104.5706 109.9588 185.6446 198.2581 209.6665 238.8756 274.1643 372.2514 382.3839 457.8243 501.9528 654.0638 741.3861 819.7962 890.4139 915.5721 1032.6465 1060.6719 1084.8724 1101.1823 1138.3204 1177.4003 1220.0264 1285.7140 1325.1640 1374.0736 1402.2886 1415.3585 1422.9615 1488.5418 1505.8424 1514.7462 1951.0869 3059.7767 3068.3140 3083.5669 3123.0971 3142.3228 3152.0679 3828.8600 Zero-point correction (Hartree): 0.118803 butyl2OOH1OOO.cmtmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52052655 Electronic state : 2-A Cartesian coordinates (Angs): C 1.040591 -0.499032 0.017890 C -0.401259 -0.077192 0.247817 O 1.446426 -1.566702 -0.270564 O 1.885850 0.610332 0.254722 O 3.147406 0.340257 0.059948 O -0.633298 1.028255 -0.611934 C -1.354909 -1.229961 -0.001769 H -0.468803 0.282031 1.278546 O -1.382727 1.999109 0.103730 C -2.811431 -0.815420 0.154568 H -1.171987 -1.620657 -1.003304 H -1.104337 -2.030162 0.695888 H -3.097435 -0.100483 -0.617607 H -2.995627 -0.361599 1.128910 H -3.467030 -1.678087 0.053061 H -2.241991 1.948577 -0.333743 Rotational constants (GHz): 2.7334300 1.0767700 0.8079800 Vibrational harmonic frequencies (cm-1): 37.0988 76.8824 93.1976 123.0755 164.3799 218.3525 254.6663 280.8361 325.6778 342.4611 391.5632 421.4185 489.6989 652.5850 780.7882 805.9036 892.9975 910.7838 990.1927 1061.1881 1090.3186 1104.7787 1157.6516 1177.3080 1224.4201 1293.1114 1323.3838 1358.2271 1400.3359 1407.8611 1424.7426 1483.3788 1502.2604 1519.8833 1947.9620 3063.0091 3070.6291 3081.7064 3115.2891 3136.4860 3144.9196 3819.7629 Zero-point correction (Hartree): 0.118832 butyl2OOH1OOO.cmtpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52260982 Electronic state : 2-A Cartesian coordinates (Angs): C -0.936851 0.350177 0.241188 C 0.462647 -0.146649 0.561353 O -1.336607 1.455716 0.311920 O -1.770304 -0.747541 -0.085904 O -2.998426 -0.390289 -0.347537 O 0.754507 -1.149609 -0.392587 C 1.474219 0.987995 0.569974 H 0.396367 -0.609359 1.554046 O 1.954836 -1.777098 0.041908 C 1.711091 1.581039 -0.812535 H 1.111237 1.748341 1.261806 H 2.402683 0.590374 0.977571 H 0.793870 2.000697 -1.224456 H 2.082404 0.821426 -1.498170 H 2.448243 2.379732 -0.757807 H 1.666517 -2.696009 0.104724 Rotational constants (GHz): 2.3700900 1.2055100 0.8879600 Vibrational harmonic frequencies (cm-1): 33.4710 67.8056 108.3257 125.4524 179.6215 205.9738 214.4102 258.0135 298.2886 359.5200 402.6633 430.7858 563.6986 626.6872 760.1388 816.5843 873.4503 894.2774 999.9167 1050.1931 1085.2542 1098.7599 1149.0037 1172.9041 1216.1958 1290.3670 1341.2594 1376.4945 1382.2980 1413.1165 1423.2693 1481.8662 1505.8619 1510.1738 1949.0828 3029.1448 3076.1527 3091.3286 3128.8498 3149.0051 3154.2605 3827.3676 Zero-point correction (Hartree): 0.118741 butyl2OOH1OOO.cmtpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52248891 Electronic state : 2-A Cartesian coordinates (Angs): C 0.846373 -0.332766 -0.162890 C -0.553048 0.160162 0.171000 O 1.163858 -1.247220 -0.831987 O 1.783015 0.502000 0.497790 O 3.022864 0.188427 0.239631 O -0.626242 1.420250 -0.477235 C -1.623892 -0.805831 -0.290354 H -0.598079 0.316038 1.254366 O -1.746906 2.101265 0.069165 C -1.645892 -2.080778 0.543756 H -2.575693 -0.281180 -0.212902 H -1.452065 -1.032719 -1.342504 H -1.824494 -1.856491 1.596273 H -0.704875 -2.623462 0.462487 H -2.440558 -2.743068 0.206615 H -1.318194 2.858374 0.487685 Rotational constants (GHz): 2.0083600 1.2565800 0.8549000 Vibrational harmonic frequencies (cm-1): 41.2058 94.0064 106.2775 110.6996 181.7343 210.1782 229.4787 254.2271 275.2207 370.2984 388.4129 458.8260 496.4458 650.7120 741.3065 817.1327 885.8447 914.3551 1031.5895 1056.1355 1083.3438 1103.0127 1137.1215 1178.6862 1222.2657 1283.7688 1326.3115 1379.2688 1398.0979 1415.8355 1424.1364 1489.8594 1505.7846 1514.1448 1955.7637 3049.8948 3066.9375 3089.9549 3125.5689 3143.9612 3151.0811 3819.9379 Zero-point correction (Hartree): 0.118872 butyl2OOH1OOO.cpmmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52500643 Electronic state : 2-A Cartesian coordinates (Angs): C 0.677169 -0.212649 0.589385 C -0.755552 0.287846 0.621204 O 1.247112 -0.730115 1.482813 O 1.242401 -0.048503 -0.696706 O 2.466214 -0.496647 -0.769449 O -1.024851 1.233356 -0.382680 C -1.721752 -0.878163 0.418606 H -0.896488 0.730750 1.609968 O -0.152265 2.334796 -0.163427 C -1.509453 -1.631256 -0.889510 H -1.600910 -1.545315 1.272323 H -2.729388 -0.464812 0.466589 H -0.539479 -2.128930 -0.907649 H -1.558865 -0.957371 -1.742695 H -2.274557 -2.395726 -1.009490 H -0.771662 3.023636 0.108440 Rotational constants (GHz): 1.8439000 1.4698100 1.1267100 Vibrational harmonic frequencies (cm-1): 57.2797 75.0051 96.2416 137.2517 187.3107 214.9742 217.8873 251.1692 301.7309 326.7268 380.9172 529.4052 550.1853 641.5849 745.8747 803.8759 842.0057 914.8979 988.0981 1047.0639 1078.7959 1117.1189 1158.9465 1217.2524 1225.6375 1297.9247 1326.3045 1370.9289 1382.5105 1414.6067 1426.4015 1479.2638 1506.3394 1507.3677 1942.2250 3072.0941 3075.0460 3085.6470 3121.7697 3143.2405 3156.0601 3820.4075 Zero-point correction (Hartree): 0.119001 butyl2OOH1OOO.cpmmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52538375 Electronic state : 2-A Cartesian coordinates (Angs): C 0.404066 -0.487800 0.446925 C -0.580707 0.648395 0.245755 O 0.516761 -1.172229 1.399651 O 1.149215 -0.684487 -0.740580 O 2.005973 -1.664732 -0.647029 O 0.011098 1.729490 -0.432443 C -1.764564 0.197432 -0.602971 H -0.903904 0.945617 1.246971 O 1.159183 2.111513 0.315199 C -2.519072 -0.968643 0.023899 H -2.418701 1.061715 -0.718215 H -1.394101 -0.064143 -1.594547 H -2.863998 -0.720094 1.027512 H -1.894215 -1.858177 0.098791 H -3.387923 -1.220606 -0.580185 H 0.886672 2.962939 0.679638 Rotational constants (GHz): 1.7296700 1.5306100 1.0278600 Vibrational harmonic frequencies (cm-1): 33.5192 81.5302 85.2022 125.6543 187.6172 194.5100 204.7160 238.9534 260.1976 374.4752 392.8964 475.7456 542.0124 652.8579 717.4157 819.9337 839.0186 930.7789 1009.9949 1040.3301 1088.6079 1123.3140 1174.0165 1217.9190 1229.3502 1276.5918 1332.4883 1366.2992 1379.5836 1408.3747 1427.0197 1496.3911 1507.6224 1509.9827 1947.6345 3070.9224 3072.2790 3083.0444 3121.1942 3143.6942 3152.1256 3821.7093 Zero-point correction (Hartree): 0.118824 butyl2OOH1OOO.cpmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52524123 Electronic state : 2-A Cartesian coordinates (Angs): C 0.846501 -0.389971 0.458133 C -0.610229 0.026461 0.395882 O 1.382158 -0.945669 1.349013 O 1.486497 -0.094491 -0.768388 O 2.740797 -0.455608 -0.785193 O -0.790159 1.204547 -0.350075 C -1.435665 -1.063473 -0.280058 H -0.930230 0.172198 1.431322 O 0.003423 2.210330 0.266247 C -2.926939 -0.756713 -0.241080 H -1.087437 -1.166986 -1.308846 H -1.222130 -2.000311 0.236081 H -3.150088 0.163525 -0.776816 H -3.272404 -0.646822 0.787316 H -3.492509 -1.564573 -0.701385 H -0.668936 2.792285 0.642232 Rotational constants (GHz): 2.2895900 1.1587800 0.9534100 Vibrational harmonic frequencies (cm-1): 42.9582 83.4863 89.6716 120.8538 185.8826 199.6587 211.7760 247.3694 267.9042 330.3488 376.4402 501.3852 541.6883 684.7751 738.9146 781.1486 840.6450 933.9925 986.6646 1052.1376 1085.9651 1134.5405 1170.3633 1218.8730 1230.2982 1290.5981 1321.2680 1369.1184 1388.5996 1412.5139 1417.9171 1484.6312 1501.8434 1510.4518 1946.9369 3068.1647 3070.9278 3079.2025 3118.9781 3142.6944 3156.7855 3820.9697 Zero-point correction (Hartree): 0.118828 butyl2OOH1OOO.cpmpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52802531 Electronic state : 2-A Cartesian coordinates (Angs): C 0.607322 -0.384345 0.569222 C -0.734123 0.322964 0.641526 O 1.029187 -1.174373 1.332863 O 1.318722 -0.005181 -0.608750 O 2.452971 -0.637909 -0.740845 O -0.856041 1.367849 -0.288067 C -1.851273 -0.677495 0.352357 H -0.821531 0.713567 1.657624 O 0.067524 2.380496 0.082347 C -1.736127 -1.325392 -1.022378 H -1.819130 -1.431307 1.138806 H -2.792694 -0.137583 0.449264 H -0.819629 -1.911493 -1.108274 H -1.735173 -0.574990 -1.810686 H -2.572933 -1.999602 -1.193045 H 0.747387 2.279953 -0.598430 Rotational constants (GHz): 1.8679400 1.4734000 1.1039000 Vibrational harmonic frequencies (cm-1): 48.5910 82.2399 108.2313 159.7627 190.2141 209.6563 243.0738 305.0577 329.9703 355.1483 378.2116 529.5457 557.3954 610.8277 749.3489 808.5441 824.0777 914.4703 988.2594 1046.8965 1082.9340 1112.7522 1149.6287 1215.2403 1220.6116 1296.0207 1318.5884 1373.0421 1384.2535 1421.9940 1425.3203 1480.5532 1505.7513 1509.0495 1953.5237 3067.6009 3082.5418 3091.5779 3125.2925 3142.0090 3156.2665 3792.3091 Zero-point correction (Hartree): 0.119254 butyl2OOH1OOO.cpmpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52742735 Electronic state : 2-A Cartesian coordinates (Angs): C 0.345474 -0.568609 0.391765 C -0.589260 0.616439 0.263166 O 0.272525 -1.460925 1.155961 O 1.348068 -0.508141 -0.621938 O 2.148417 -1.539420 -0.604363 O 0.041732 1.727966 -0.318558 C -1.770930 0.267288 -0.639550 H -0.927653 0.852425 1.275059 O 1.126631 2.085986 0.527791 C -2.661444 -0.821290 -0.055081 H -2.332912 1.191197 -0.776516 H -1.386067 -0.022892 -1.618445 H -3.051597 -0.524697 0.918272 H -2.122222 -1.758377 0.073916 H -3.505942 -1.005845 -0.715797 H 1.884363 1.861484 -0.029431 Rotational constants (GHz): 1.8496200 1.4678200 0.9892200 Vibrational harmonic frequencies (cm-1): 45.4714 83.1323 105.4297 140.7547 192.5799 203.3710 237.3961 253.9427 298.9052 371.2225 385.8919 466.0195 558.9781 643.3954 708.4420 820.0870 824.5822 929.4362 1011.9603 1041.2163 1089.8574 1128.1021 1163.0759 1213.6940 1224.5893 1272.6053 1322.7468 1368.7000 1382.6193 1414.4933 1426.8038 1497.4220 1505.7977 1511.5514 1954.5830 3072.2532 3074.7741 3083.0150 3119.5556 3145.8837 3152.6124 3800.6772 Zero-point correction (Hartree): 0.119029 butyl2OOH1OOO.cpmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52771284 Electronic state : 2-A Cartesian coordinates (Angs): C 0.791235 -0.554530 0.362346 C -0.622142 -0.005178 0.372907 O 1.204890 -1.455012 0.997425 O 1.592416 0.143403 -0.589064 O 2.804411 -0.334285 -0.677610 O -0.723104 1.250571 -0.245139 C -1.544615 -0.956778 -0.384497 H -0.919583 0.064805 1.422607 O 0.016838 2.173927 0.540465 C -3.005390 -0.544043 -0.266988 H -1.231070 -0.978966 -1.430012 H -1.388204 -1.954134 0.026715 H -3.166317 0.446650 -0.686130 H -3.317558 -0.526598 0.777412 H -3.641743 -1.249494 -0.797894 H 0.786327 2.332075 -0.023930 Rotational constants (GHz): 2.3756200 1.1697200 0.9145200 Vibrational harmonic frequencies (cm-1): 34.8666 92.0435 107.0260 146.3182 189.4999 205.7933 249.8654 268.8435 326.8646 346.5879 374.8813 490.6048 556.3717 642.3076 753.6745 784.3172 826.6357 929.4670 989.5902 1054.9162 1090.3556 1137.7615 1152.9401 1217.2793 1222.2508 1284.5396 1321.9577 1371.4368 1388.1687 1416.7117 1420.7905 1485.1610 1501.0117 1510.4663 1954.6678 3069.2793 3073.7799 3080.5230 3120.4842 3143.9555 3159.4300 3794.0494 Zero-point correction (Hartree): 0.119120 butyl2OOH1OOO.cpppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52076257 Electronic state : 2-A Cartesian coordinates (Angs): C -0.737235 -0.083915 0.568082 C 0.790812 -0.114903 0.597061 O -1.465090 -0.295357 1.468740 O -1.206206 0.239601 -0.732334 O -2.507857 0.271090 -0.814255 O 1.220907 -1.455866 0.449134 C 1.466769 0.858104 -0.351589 H 1.057175 0.109185 1.631700 O 0.795987 -1.915003 -0.829056 C 1.113778 2.303842 -0.018569 H 2.541817 0.698977 -0.253466 H 1.185367 0.624538 -1.376946 H 1.395011 2.550800 1.005642 H 0.044997 2.488176 -0.130214 H 1.635012 2.989033 -0.683589 H 1.633945 -1.995199 -1.300868 Rotational constants (GHz): 1.8083200 1.4478200 1.1038300 Vibrational harmonic frequencies (cm-1): 33.6148 87.4312 104.4299 136.5030 186.7626 196.6081 226.5109 256.0699 299.8601 334.4100 380.0152 471.8142 578.1301 609.8812 788.6161 832.2604 846.4313 912.3970 976.9331 1024.2033 1074.1539 1116.8838 1177.3681 1198.4953 1223.9903 1280.9289 1327.6443 1363.1558 1387.3475 1406.0763 1422.6291 1497.7173 1508.7116 1511.5212 1951.4158 3066.0460 3080.2204 3100.8913 3124.2506 3144.0363 3149.3072 3825.2274 Zero-point correction (Hartree): 0.118968 butyl2OOH1OOO.cptmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52199039 Electronic state : 2-A Cartesian coordinates (Angs): C -0.935732 0.003555 0.548359 C 0.571213 -0.096649 0.651395 O -1.632531 0.599442 1.289485 O -1.421523 -0.661656 -0.600304 O -2.717112 -0.559781 -0.731923 O 1.007560 -1.116608 -0.227124 C 1.188188 1.268841 0.349952 H 0.789898 -0.391806 1.680141 O 2.365616 -1.370016 0.110350 C 0.867946 1.762378 -1.054964 H 0.818647 1.967423 1.101034 H 2.263379 1.174872 0.497683 H -0.200669 1.946021 -1.177289 H 1.167332 1.031468 -1.805711 H 1.387777 2.695669 -1.261403 H 2.807867 -1.183447 -0.726764 Rotational constants (GHz): 2.3019700 1.1677900 1.0111000 Vibrational harmonic frequencies (cm-1): 32.8204 68.4732 96.1511 134.6981 163.8757 180.1119 204.9967 240.4856 314.8897 343.2828 401.2781 437.9907 564.7916 659.9826 757.4927 822.3304 842.8050 887.7248 1001.1638 1049.2207 1074.4269 1100.6909 1161.3951 1197.9147 1216.5609 1286.5456 1320.2107 1374.1298 1377.3288 1413.4332 1423.6064 1486.4848 1504.0443 1507.1058 1943.2148 3065.3136 3080.3814 3091.7333 3120.9516 3140.9396 3149.1600 3829.9833 Zero-point correction (Hartree): 0.118624 butyl2OOH1OOO.cptmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52164627 Electronic state : 2-A Cartesian coordinates (Angs): C -0.855220 -0.082804 0.497806 C 0.651997 -0.002588 0.382712 O -1.533274 0.331339 1.367028 O -1.381870 -0.675624 -0.676892 O -2.684601 -0.758859 -0.668233 O 1.084635 -1.297088 0.000562 C 1.054749 1.080631 -0.613928 H 1.025095 0.227304 1.382364 O 2.494091 -1.319356 0.183410 C 0.532934 2.456997 -0.218466 H 2.143618 1.086341 -0.650449 H 0.688347 0.792297 -1.600474 H 0.863814 2.727003 0.784632 H -0.556579 2.492929 -0.228466 H 0.897126 3.214584 -0.908984 H 2.799980 -1.497167 -0.714355 Rotational constants (GHz): 2.0310700 1.2339800 0.9442700 Vibrational harmonic frequencies (cm-1): 26.9701 77.8176 103.4503 105.3564 175.6791 195.7794 211.7131 240.5699 283.5586 346.3361 382.5653 438.1585 541.6572 695.8035 714.0256 827.5619 832.8841 906.7122 1032.5684 1038.8475 1079.4450 1130.1409 1151.1321 1204.3191 1227.2971 1276.9032 1325.3817 1366.1903 1385.6974 1411.0266 1425.9009 1496.1442 1506.8024 1509.8728 1952.8070 3068.0846 3077.9035 3096.2606 3121.6087 3141.7001 3150.3036 3829.4627 Zero-point correction (Hartree): 0.118721 butyl2OOH1OOO.cptmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51954704 Electronic state : 2-A Cartesian coordinates (Angs): C 1.092640 -0.203652 0.463156 C -0.412238 -0.057188 0.409677 O 1.719733 -0.760414 1.291209 O 1.671403 0.352105 -0.702737 O 2.969845 0.221600 -0.739920 O -0.724548 1.171831 -0.230402 C -1.002748 -1.267499 -0.312448 H -0.757143 -0.010977 1.442192 O -1.848444 1.723832 0.442570 C -2.518745 -1.191531 -0.430628 H -0.551069 -1.334346 -1.304097 H -0.706127 -2.159370 0.242375 H -2.817281 -0.374017 -1.086668 H -2.985280 -1.041342 0.542860 H -2.911851 -2.111015 -0.860351 H -2.528614 1.678657 -0.240603 Rotational constants (GHz): 2.6002900 1.0223100 0.8927300 Vibrational harmonic frequencies (cm-1): 29.2827 75.6917 91.0556 104.9976 163.3122 192.3856 208.7936 274.9867 289.4007 360.0080 391.7623 419.7770 513.0948 696.8403 780.3137 785.7898 836.8257 909.3090 995.5669 1054.5069 1081.1764 1135.4832 1151.6037 1204.7881 1225.9784 1285.9726 1311.0880 1371.1174 1390.2626 1401.5122 1418.3868 1485.3091 1498.8109 1514.6977 1947.3408 3065.9661 3070.0963 3104.6407 3119.5651 3139.1374 3146.4213 3824.9942 Zero-point correction (Hartree): 0.118620 butyl2OOH1OOO.cptpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52175892 Electronic state : 2-A Cartesian coordinates (Angs): C -0.848669 -0.100595 0.497136 C 0.656168 -0.006610 0.359925 O -1.510132 0.261868 1.402285 O -1.396468 -0.637812 -0.692927 O -2.697869 -0.735519 -0.657714 O 1.092020 -1.285389 -0.070675 C 1.041933 1.100798 -0.615830 H 1.041754 0.201818 1.360160 O 2.510973 -1.276813 0.016585 C 0.535087 2.466569 -0.169216 H 2.128946 1.095893 -0.682006 H 0.651879 0.838108 -1.599752 H 0.897136 2.712318 0.829556 H -0.554427 2.504932 -0.144947 H 0.879125 3.240886 -0.851448 H 2.660286 -1.965610 0.675911 Rotational constants (GHz): 2.0345200 1.2289100 0.9443300 Vibrational harmonic frequencies (cm-1): 25.3400 77.6953 103.4116 110.6717 174.3753 193.8509 217.2223 241.7517 287.2225 344.9343 384.3808 437.3996 540.5942 696.0447 716.2931 823.5981 834.7923 907.1975 1034.3146 1036.3301 1078.3480 1130.3357 1150.8397 1203.4860 1226.8619 1275.6075 1329.1384 1368.1898 1389.0206 1415.1329 1426.1098 1495.5801 1507.1096 1508.8999 1948.8475 3066.0776 3082.4096 3092.2212 3122.3758 3144.1850 3149.8979 3826.1441 Zero-point correction (Hartree): 0.118748 butyl2OOH1OOO.cptpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52034328 Electronic state : 2-A Cartesian coordinates (Angs): C 1.087232 -0.195655 0.471905 C -0.417184 -0.055010 0.403615 O 1.714495 -0.702086 1.331683 O 1.670355 0.306019 -0.717001 O 2.970364 0.188188 -0.737312 O -0.714453 1.170942 -0.252281 C -1.005618 -1.262157 -0.323035 H -0.773534 -0.005342 1.432654 O -1.942372 1.649786 0.284219 C -2.525724 -1.211228 -0.388596 H -0.582130 -1.290731 -1.328828 H -0.671081 -2.160249 0.200245 H -2.860114 -0.335315 -0.940380 H -2.958739 -1.163947 0.610633 H -2.910208 -2.099647 -0.886321 H -1.663548 2.496745 0.654210 Rotational constants (GHz): 2.6258700 1.0177800 0.8924800 Vibrational harmonic frequencies (cm-1): 24.2539 79.5489 97.9861 105.8635 166.0759 199.2818 227.5604 251.1137 287.5516 361.1339 389.6108 413.8971 514.3750 698.6485 781.3490 785.3779 835.2141 912.2714 995.5209 1050.5602 1082.4900 1135.2622 1153.3524 1202.3733 1225.5105 1286.8190 1309.0739 1369.5460 1391.6429 1413.9978 1418.6868 1483.7538 1500.5656 1506.8191 1945.9486 3065.5925 3073.0945 3101.0712 3115.9747 3143.0935 3158.4207 3822.0979 Zero-point correction (Hartree): 0.118652 butyl2OOH1OOO.tcmmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52575553 Electronic state : 2-A Cartesian coordinates (Angs): C 0.508541 -0.549379 0.530894 C -0.340165 0.056910 -0.576567 O 0.178555 -0.837157 1.622859 O 1.889170 -0.746862 0.223211 O 2.215409 -0.425963 -0.998050 O -1.693895 -0.129325 -0.250048 C -0.111500 1.566406 -0.673539 H -0.108202 -0.429627 -1.523072 O -1.946607 -1.528442 -0.283975 C -0.306458 2.299025 0.648795 H 0.892931 1.725598 -1.063478 H -0.812992 1.935305 -1.422009 H 0.434346 1.993044 1.387857 H -1.293084 2.101589 1.063530 H -0.203276 3.372033 0.499639 H -2.553279 -1.593732 -1.031927 Rotational constants (GHz): 1.8385200 1.4565100 1.1370000 Vibrational harmonic frequencies (cm-1): 55.1003 88.3237 118.2479 139.9070 172.5867 202.3845 219.1347 252.3755 300.5839 334.7456 411.1246 529.0633 563.6991 618.2086 699.6851 774.3434 850.3120 927.3369 989.7875 1056.0957 1074.3334 1102.4779 1123.0644 1202.8929 1263.1424 1290.1717 1321.4217 1369.0590 1396.0760 1420.6806 1427.8883 1484.5772 1505.6375 1507.8039 1960.8307 3072.3596 3087.3166 3114.0561 3127.8441 3144.4183 3157.1363 3823.2638 Zero-point correction (Hartree): 0.119101 butyl2OOH1OOO.tcmmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52492691 Electronic state : 2-A Cartesian coordinates (Angs): C -0.036319 -0.731435 0.537374 C -0.308244 0.516092 -0.295935 O -0.472840 -0.976613 1.602979 O 0.870655 -1.694217 0.002966 O 1.405127 -1.361435 -1.138530 O -1.641407 0.904245 -0.072351 C 0.558540 1.668471 0.203371 H -0.141335 0.314459 -1.351700 O -2.466813 -0.142254 -0.569847 C 2.052979 1.403132 0.068539 H 0.272861 2.551326 -0.367856 H 0.290862 1.850716 1.245013 H 2.328160 1.198477 -0.965121 H 2.367701 0.551901 0.673405 H 2.614985 2.271137 0.406828 H -2.892746 0.286611 -1.322402 Rotational constants (GHz): 1.9071600 1.4439800 1.1054600 Vibrational harmonic frequencies (cm-1): 61.3668 88.3584 112.1117 135.4093 184.5951 203.2173 209.0593 274.1257 284.2397 332.1930 426.2569 488.9490 564.9462 608.6372 714.8211 759.6397 857.2748 940.7989 1012.3316 1061.9741 1078.1998 1102.9441 1138.2094 1196.3738 1264.9030 1277.5784 1330.5159 1370.2045 1392.5285 1417.5287 1425.2571 1495.8552 1508.2415 1509.7621 1956.8851 3069.5605 3081.2137 3118.0966 3132.0474 3143.7507 3152.7122 3822.9829 Zero-point correction (Hartree): 0.119161 butyl2OOH1OOO.tcmpm ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.80504851 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.72043740 T1 diagnostic: 0.020340 E(MP2/Aug-CC-pVTZ) (Hartree): -531.68150812 E(MP3/Aug-CC-pVTZ) (Hartree): -531.70298972 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.68454653 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.70482998 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.84171942 E(UHF/Aug-CC-pVTZ) (Hartree): -529.83689668 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53074348 Electronic state : 2-A Cartesian coordinates (Angs): C 0.351012 -0.695108 0.438183 C -0.319090 0.168248 -0.617540 O -0.135391 -1.110654 1.432311 O 1.714607 -1.020589 0.232152 O 2.176464 -0.644402 -0.930269 O -1.691688 0.225425 -0.320958 C 0.195382 1.608124 -0.574869 H -0.163338 -0.275956 -1.600874 O -2.232212 -1.075512 -0.480770 C 0.178298 2.214203 0.823578 H 1.199616 1.622631 -0.994028 H -0.448010 2.176389 -1.246325 H 0.874604 1.701957 1.489538 H -0.815468 2.153523 1.263639 H 0.472059 3.261110 0.783455 H -2.207314 -1.406592 0.428747 Rotational constants (GHz): 1.8941700 1.4766200 1.1331600 Vibrational harmonic frequencies (cm-1): 59.4069 93.3227 128.4181 154.2847 191.7283 206.1330 252.1953 299.6274 339.9998 411.7902 428.8521 527.6343 571.4589 624.3638 696.5247 774.5658 849.1866 930.2809 990.9632 1058.6217 1081.8424 1111.1225 1128.9056 1202.1815 1255.7185 1290.0229 1313.7893 1365.0205 1395.3932 1424.0694 1428.7512 1485.1146 1505.0415 1507.6787 1932.4948 3067.0101 3092.5073 3107.5222 3128.6681 3144.7883 3157.5223 3783.5695 Zero-point correction (Hartree): 0.119599 butyl2OOH1OOO.tcmpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52857479 Electronic state : 2-A Cartesian coordinates (Angs): C -0.154913 -0.777069 0.436527 C -0.257049 0.543258 -0.311787 O -0.825999 -1.119561 1.347274 O 0.843399 -1.696600 0.027494 O 1.511121 -1.328818 -1.032701 O -1.561297 1.036180 -0.127495 C 0.662060 1.599606 0.302330 H -0.052656 0.392187 -1.370264 O -2.462453 0.113919 -0.719523 C 2.150827 1.298284 0.190961 H 0.425317 2.534053 -0.205839 H 0.369823 1.718827 1.346708 H 2.451847 1.157675 -0.845870 H 2.429066 0.402699 0.746131 H 2.721329 2.129035 0.601688 H -2.788435 -0.359915 0.058872 Rotational constants (GHz): 2.0038300 1.4411600 1.0687200 Vibrational harmonic frequencies (cm-1): 61.1189 95.5369 128.7937 160.9003 204.1606 209.0597 265.6372 307.1514 343.1483 391.5094 426.6573 487.4151 571.2280 624.5371 704.5260 755.7723 858.5519 943.4358 1015.6316 1067.4143 1089.0028 1112.9561 1138.3912 1194.3621 1255.1727 1275.9094 1321.7598 1370.9265 1398.9276 1421.9900 1426.6218 1497.7803 1508.9456 1518.6010 1934.3162 3073.1688 3078.8010 3115.8942 3128.1828 3145.4641 3151.7366 3789.2430 Zero-point correction (Hartree): 0.119764 butyl2OOH1OOO.tcmpt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.80500796 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.72058322 T1 diagnostic: 0.020342 E(MP2/Aug-CC-pVTZ) (Hartree): -531.68129480 E(MP3/Aug-CC-pVTZ) (Hartree): -531.70316526 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.68434389 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.70501552 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.84300792 E(UHF/Aug-CC-pVTZ) (Hartree): -529.83817921 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53054014 Electronic state : 2-A Cartesian coordinates (Angs): C -1.072957 0.158399 0.310542 C 0.357751 0.060237 -0.187725 O -1.540850 1.024844 0.964369 O -1.947540 -0.904883 -0.028265 O -1.413940 -1.795814 -0.819877 O 0.978609 1.300410 0.034289 C 1.153462 -0.972259 0.608967 H 0.356740 -0.178346 -1.252264 O 0.350642 2.261397 -0.798121 C 2.557523 -1.150166 0.046564 H 1.191443 -0.634519 1.646065 H 0.611808 -1.916611 0.587924 H 3.105570 -0.210793 0.064258 H 2.516245 -1.503320 -0.983893 H 3.110305 -1.882126 0.632349 H -0.282156 2.660813 -0.183686 Rotational constants (GHz): 1.8071600 1.5041800 0.9723400 Vibrational harmonic frequencies (cm-1): 63.9936 85.7772 135.3386 146.2443 185.1457 200.8516 255.5328 277.2211 339.7383 396.4336 418.3562 498.7904 590.1393 625.2188 678.8465 771.2703 864.6037 954.0861 991.4913 1056.3890 1087.9740 1120.8759 1140.3818 1204.1728 1256.7181 1281.8191 1328.8940 1373.5249 1392.8039 1416.5243 1425.7568 1481.2775 1501.6258 1510.1143 1934.6631 3072.7460 3079.4870 3101.2618 3127.9163 3144.6495 3160.5880 3780.0377 Zero-point correction (Hartree): 0.119511 butyl2OOH1OOO.tcpmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52803715 Electronic state : 2-A Cartesian coordinates (Angs): C 0.520383 -0.824991 0.188092 C -0.256340 0.022937 -0.804872 O 0.085959 -1.635630 0.931762 O 1.920556 -0.614664 0.250204 O 2.358840 0.234613 -0.639098 O -1.524788 -0.564443 -0.973227 C -0.296045 1.510662 -0.411885 H 0.204863 -0.089847 -1.786101 O -2.301706 -0.345201 0.194627 C -0.179181 1.800403 1.080752 H 0.503206 2.018985 -0.947799 H -1.243535 1.885465 -0.798026 H 0.786712 1.481720 1.476935 H -0.965263 1.300748 1.642359 H -0.261078 2.871205 1.258370 H -2.068699 -1.119754 0.727610 Rotational constants (GHz): 2.2456200 1.4185300 1.1609400 Vibrational harmonic frequencies (cm-1): 70.0502 103.2214 145.2785 171.0458 203.2691 221.8677 259.3340 286.3440 365.0476 395.8364 444.0562 518.7400 577.3137 656.4428 701.6842 771.6000 875.3614 907.5081 976.8412 1054.8314 1082.2232 1100.4568 1137.7748 1179.6192 1256.6903 1285.3078 1317.0300 1362.4283 1395.6427 1421.2835 1434.3071 1481.1391 1507.1885 1512.4277 1930.6300 3067.6749 3093.3722 3116.2777 3129.2239 3142.4798 3161.7664 3775.4200 Zero-point correction (Hartree): 0.119823 butyl2OOH1OOO.tcpmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52680193 Electronic state : 2-A Cartesian coordinates (Angs): C -0.165107 -0.953631 -0.194405 C 0.322818 0.272940 0.559267 O 0.494540 -1.688667 -0.847697 O -1.548985 -1.260115 -0.145836 O -2.225856 -0.549950 0.715878 O 1.657683 0.034966 0.951376 C 0.157529 1.554245 -0.262509 H -0.214584 0.355270 1.502364 O 2.520918 0.122883 -0.172010 C -1.287094 1.977314 -0.496735 H 0.694329 2.323700 0.292946 H 0.677912 1.426828 -1.209841 H -1.829330 2.090187 0.441239 H -1.830026 1.260987 -1.113085 H -1.305693 2.933433 -1.016501 H 2.452094 -0.768550 -0.544525 Rotational constants (GHz): 2.1515900 1.4251600 1.0302500 Vibrational harmonic frequencies (cm-1): 53.3743 98.4648 139.0151 176.9519 193.5387 241.8464 267.2307 299.9533 327.7137 364.7884 421.6651 512.6580 575.7859 660.3198 708.6221 772.4530 874.3045 915.1543 978.9611 1061.7357 1081.3161 1103.7086 1152.4801 1159.9208 1253.9465 1271.3841 1324.9467 1364.1401 1398.8560 1424.6820 1444.0614 1496.2082 1508.3905 1511.8719 1924.6983 3070.5576 3088.5902 3125.2292 3136.4387 3145.3894 3152.1045 3773.3942 Zero-point correction (Hartree): 0.119733 butyl2OOH1OOO.tcpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53019088 Electronic state : 2-A Cartesian coordinates (Angs): C 1.049686 0.562067 -0.051105 C -0.207170 -0.119059 0.457483 O 1.164850 1.693086 -0.379387 O 2.209337 -0.241473 -0.189814 O 2.090300 -1.432790 0.331390 O -1.102147 0.879105 0.888866 C -0.792376 -1.065566 -0.593377 H 0.026908 -0.671881 1.367765 O -1.635498 1.553791 -0.240693 C -2.130327 -1.626197 -0.133415 H -0.911490 -0.523977 -1.530948 H -0.072702 -1.866216 -0.760348 H -2.856626 -0.826759 -0.003550 H -2.027448 -2.151462 0.816666 H -2.517675 -2.328726 -0.868886 H -0.974594 2.247796 -0.381111 Rotational constants (GHz): 2.1938300 1.4034700 0.9583300 Vibrational harmonic frequencies (cm-1): 77.4596 87.4169 132.4028 174.2984 196.7774 218.2441 265.7504 305.3547 323.8738 372.6312 424.5493 524.2882 598.8825 667.1586 682.7187 776.8858 881.7578 926.9791 972.6670 1029.1081 1087.0337 1107.8453 1157.9312 1174.7102 1255.1559 1279.7010 1322.7229 1376.2051 1383.1364 1418.7478 1434.2219 1485.1952 1500.6600 1509.6936 1929.3433 3070.7469 3092.3857 3113.2645 3130.9991 3145.0259 3160.3523 3772.7625 Zero-point correction (Hartree): 0.119711 butyl2OOH1OOO.tcppm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52173421 Electronic state : 2-A Cartesian coordinates (Angs): C 0.571383 -0.825892 0.216196 C -0.260673 -0.026566 -0.776922 O 0.217440 -1.651708 0.974593 O 1.968951 -0.518637 0.233694 O 2.336529 0.317822 -0.696016 O -1.508043 -0.660800 -0.927006 C -0.343439 1.465233 -0.412707 H 0.190852 -0.142544 -1.762307 O -2.279876 -0.442086 0.249512 C -0.230355 1.780977 1.075386 H 0.439936 1.986583 -0.959021 H -1.297439 1.816476 -0.807653 H 0.758352 1.524821 1.459164 H -0.971979 1.234355 1.653640 H -0.374505 2.846870 1.243491 H -3.046717 0.014210 -0.117241 Rotational constants (GHz): 2.2578500 1.3943400 1.1487900 Vibrational harmonic frequencies (cm-1): 66.2455 107.6918 137.3403 141.9945 182.7743 206.3028 214.2772 260.6831 290.6675 354.3188 395.0168 517.6314 563.3622 647.5238 694.2007 771.2264 870.7649 904.0006 975.0710 1049.1061 1068.5879 1094.9841 1132.0109 1183.2187 1264.9762 1284.0618 1316.3743 1361.0643 1389.6955 1419.4921 1423.1102 1483.8812 1510.2815 1511.9250 1964.0087 3070.0023 3085.7695 3114.7291 3128.4414 3139.2531 3161.2312 3829.8492 Zero-point correction (Hartree): 0.119119 butyl2OOH1OOO.tcppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52055707 Electronic state : 2-A Cartesian coordinates (Angs): C -0.287420 -0.919208 -0.260722 C 0.348447 0.207982 0.542361 O 0.230416 -1.640484 -1.033102 O -1.696875 -1.119525 -0.088567 O -2.251793 -0.367499 0.819033 O 1.637093 -0.188633 0.957949 C 0.334061 1.515868 -0.247619 H -0.188250 0.326039 1.481086 O 2.522945 -0.200794 -0.156663 C -1.064900 2.054084 -0.523803 H 0.904872 2.235332 0.341934 H 0.869789 1.356364 -1.181962 H -1.623352 2.209029 0.398324 H -1.641873 1.376501 -1.153462 H -0.996447 3.006389 -1.046021 H 3.159849 0.473464 0.109610 Rotational constants (GHz): 2.1488200 1.3814400 1.0400600 Vibrational harmonic frequencies (cm-1): 45.0129 97.9232 132.2341 140.0328 189.7057 236.2026 243.2543 273.7125 305.9311 318.2354 362.8722 507.7759 561.8649 648.5088 711.5607 776.3235 869.4710 916.5333 978.1291 1045.5740 1067.5229 1099.3643 1154.9704 1166.3115 1266.0874 1278.2757 1325.8245 1367.2485 1398.0071 1420.3481 1424.9139 1498.5745 1509.6776 1514.8805 1960.1629 3070.1972 3076.9347 3123.6221 3140.6807 3146.7790 3152.0120 3823.5884 Zero-point correction (Hartree): 0.119255 butyl2OOH1OOO.tcppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52334901 Electronic state : 2-A Cartesian coordinates (Angs): C -1.061574 -0.609121 -0.059924 C 0.199083 0.080830 0.435731 O -1.210191 -1.732697 -0.373134 O -2.215811 0.230329 -0.187541 O -2.080184 1.410583 0.349071 O 1.114772 -0.894022 0.874674 C 0.764346 1.038849 -0.612527 H -0.041137 0.629784 1.346933 O 1.625864 -1.591447 -0.255837 C 2.028985 1.721995 -0.111100 H 0.961281 0.480411 -1.526714 H 0.000750 1.781146 -0.839427 H 2.810205 0.997955 0.117433 H 1.829792 2.290201 0.797750 H 2.415503 2.408557 -0.861786 H 2.562968 -1.365343 -0.205134 Rotational constants (GHz): 2.1507200 1.4044400 0.9495200 Vibrational harmonic frequencies (cm-1): 66.7815 85.7928 130.4705 151.7381 186.8888 205.1882 230.9253 262.2068 309.2722 316.9512 370.7420 516.6990 582.2994 657.2882 674.6057 771.8613 872.7348 923.0656 971.3400 1029.5191 1072.1317 1094.1892 1154.5440 1176.9005 1263.9887 1280.7150 1322.2954 1374.8988 1383.0842 1416.1353 1422.0134 1487.9831 1500.2784 1503.5168 1964.3319 3069.5976 3096.1375 3112.5843 3127.3558 3147.8466 3149.6598 3819.3643 Zero-point correction (Hartree): 0.119048 butyl2OOH1OOO.tctmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52331895 Electronic state : 2-A Cartesian coordinates (Angs): C 0.867907 -0.536305 0.489150 C -0.314277 -0.239957 -0.404127 O 0.864711 -0.929069 1.599279 O 2.147991 -0.237286 -0.063833 O 2.129491 0.072668 -1.330457 O -1.390364 -0.899287 0.238932 C -0.538251 1.270601 -0.525514 H -0.154252 -0.683935 -1.386334 O -2.460832 -0.901003 -0.696321 C -0.649984 1.965263 0.825573 H 0.271310 1.693827 -1.118542 H -1.453177 1.395601 -1.104102 H 0.296645 1.943300 1.367007 H -1.398847 1.482020 1.452564 H -0.932880 3.007907 0.695757 H -3.149140 -0.444510 -0.197642 Rotational constants (GHz): 2.1611200 1.1965900 1.1202700 Vibrational harmonic frequencies (cm-1): 48.6885 79.1765 119.1751 133.8068 187.7168 194.6703 209.1944 241.9263 298.8851 329.6216 412.8371 516.4775 583.1600 602.2400 711.9812 777.8018 861.6562 900.8107 996.4423 1055.9813 1089.4608 1095.5727 1118.5115 1178.1016 1261.1946 1285.6579 1317.5358 1371.7932 1391.2272 1416.3904 1424.4956 1493.0438 1504.8354 1506.4178 1954.6510 3067.2680 3093.7561 3113.5192 3123.7484 3143.3404 3149.7821 3829.6116 Zero-point correction (Hartree): 0.118902 butyl2OOH1OOO.tctmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52152037 Electronic state : 2-A Cartesian coordinates (Angs): C 0.633459 -0.865199 0.342619 C -0.478621 0.003540 -0.206734 O 0.574695 -1.590189 1.269887 O 1.908807 -0.766908 -0.285145 O 1.960158 0.046941 -1.302024 O -1.636814 -0.795557 -0.021051 C -0.552714 1.309470 0.584660 H -0.335397 0.189651 -1.268672 O -2.671494 -0.164660 -0.763485 C 0.685667 2.187469 0.452427 H -1.429481 1.842868 0.218834 H -0.731997 1.046970 1.629043 H 0.886943 2.431868 -0.589798 H 1.573039 1.700809 0.858760 H 0.543224 3.117901 0.998451 H -3.315896 0.021242 -0.069915 Rotational constants (GHz): 2.0355400 1.2812900 1.0390500 Vibrational harmonic frequencies (cm-1): 56.2734 90.0651 106.7127 127.0200 186.4805 208.7649 216.3707 273.3182 283.8931 330.7153 370.6424 505.4663 586.2596 598.7076 709.6561 765.1135 871.2662 914.4465 1027.8126 1069.1076 1087.7128 1109.1011 1134.5356 1156.3609 1261.3501 1279.0597 1329.0996 1376.2021 1394.2400 1419.0684 1424.5528 1494.7997 1506.3893 1512.3443 1951.0595 3068.6587 3073.7863 3118.2562 3136.0506 3143.3995 3149.5575 3831.8978 Zero-point correction (Hartree): 0.119047 butyl2OOH1OOO.tctpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52370899 Electronic state : 2-A Cartesian coordinates (Angs): C 0.853306 -0.561019 0.478654 C -0.329505 -0.222532 -0.399089 O 0.852622 -0.988314 1.575975 O 2.133735 -0.266986 -0.076508 O 2.112900 0.045396 -1.342657 O -1.421381 -0.839391 0.258930 C -0.513916 1.294626 -0.511802 H -0.194197 -0.666437 -1.385533 O -2.524058 -0.734210 -0.633521 C -0.570144 1.983973 0.845078 H 0.290254 1.697042 -1.126296 H -1.444863 1.443851 -1.057420 H 0.387896 1.928322 1.364411 H -1.324419 1.522226 1.480708 H -0.820577 3.036070 0.725319 H -2.763084 -1.663325 -0.735993 Rotational constants (GHz): 2.1631200 1.2020900 1.1177200 Vibrational harmonic frequencies (cm-1): 51.0992 79.8814 120.2968 134.0827 171.5779 192.5587 208.4085 238.9319 298.7127 329.5190 415.9460 514.3952 581.9230 600.5857 710.3673 781.5188 861.4030 901.8332 997.1941 1054.5324 1088.3385 1096.5695 1119.1864 1178.7050 1260.6222 1286.4873 1314.5085 1369.8740 1394.1765 1411.7744 1425.2850 1491.6213 1504.9041 1506.8572 1954.6208 3066.5624 3094.2237 3105.5529 3126.2792 3144.5491 3153.5555 3831.3852 Zero-point correction (Hartree): 0.118853 butyl2OOH1OOO.tctpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52152852 Electronic state : 2-A Cartesian coordinates (Angs): C -0.621129 -0.880387 -0.340133 C 0.481804 0.013274 0.185623 O -0.562386 -1.626351 -1.250202 O -1.894376 -0.782780 0.296321 O -1.940217 0.027906 1.315811 O 1.658204 -0.751814 -0.029428 C 0.519240 1.320672 -0.607382 H 0.352595 0.199234 1.249791 O 2.704770 -0.057228 0.635920 C -0.718796 2.191031 -0.433855 H 1.408968 1.852864 -0.273695 H 0.668532 1.057663 -1.655778 H -0.888344 2.434450 0.614433 H -1.617210 1.702128 -0.812306 H -0.597155 3.122730 -0.982809 H 2.977926 -0.714478 1.287477 Rotational constants (GHz): 2.0284400 1.2867200 1.0346300 Vibrational harmonic frequencies (cm-1): 51.4413 92.4077 109.3380 125.3202 183.8982 194.8543 218.4109 274.0485 286.4388 329.1052 375.2385 502.6535 584.7939 597.9469 708.2043 762.3230 870.2356 913.2461 1027.9601 1067.0608 1083.4527 1110.1755 1136.1426 1153.3229 1261.6885 1276.7793 1332.4549 1372.9227 1405.7834 1412.8778 1424.9020 1494.0620 1506.2007 1512.4050 1951.8814 3068.2498 3080.0374 3120.9950 3130.7899 3144.5535 3148.2823 3824.7054 Zero-point correction (Hartree): 0.118983 butyl2OOH1OOO.tctpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52195579 Electronic state : 2-A Cartesian coordinates (Angs): C -1.172035 -0.547376 -0.265394 C 0.213246 -0.080736 0.123535 O -1.472162 -1.470576 -0.932331 O -2.251494 0.269609 0.188746 O -1.899819 1.217066 1.012401 O 1.062050 -1.189990 -0.121048 C 0.617948 1.128508 -0.722030 H 0.237191 0.162801 1.184303 O 2.083506 -1.170503 0.868994 C 2.018463 1.610890 -0.372021 H 0.568877 0.829463 -1.770815 H -0.112116 1.923514 -0.568843 H 2.751643 0.824749 -0.540775 H 2.077253 1.907436 0.675345 H 2.286044 2.469351 -0.985445 H 1.948721 -2.029890 1.287604 Rotational constants (GHz): 2.1694400 1.2246200 0.9616200 Vibrational harmonic frequencies (cm-1): 62.9866 69.6725 96.4457 140.2474 185.5381 197.6599 256.3193 267.6699 295.3042 325.3147 431.0653 448.0953 581.9284 603.2237 686.7503 784.0287 889.1565 916.0221 1001.2929 1054.4476 1084.2138 1099.5742 1144.6650 1168.3554 1260.9433 1288.0506 1325.2387 1372.4000 1385.4140 1415.0653 1420.3914 1482.1635 1500.9269 1510.3141 1954.6403 3070.5209 3074.6863 3116.9240 3127.7865 3142.8906 3158.2504 3822.6781 Zero-point correction (Hartree): 0.118964 butyl2OOH1OOO.tmmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52586122 Electronic state : 2-A Cartesian coordinates (Angs): C 1.066782 0.234218 -0.369894 C -0.346594 0.042758 0.156855 O 1.445062 1.022246 -1.157284 O 2.046398 -0.684520 0.116710 O 1.577726 -1.571546 0.949595 O -1.069602 1.225002 -0.070538 C -1.051067 -1.063503 -0.625330 H -0.319116 -0.187517 1.221728 O -0.501586 2.230171 0.759528 C -2.429507 -1.370846 -0.056751 H -1.120972 -0.740787 -1.665407 H -0.420218 -1.951598 -0.597216 H -3.068647 -0.490777 -0.087441 H -2.353286 -1.705580 0.978098 H -2.910315 -2.160586 -0.630943 H -1.229115 2.410253 1.367816 Rotational constants (GHz): 1.8032600 1.4481500 0.9916000 Vibrational harmonic frequencies (cm-1): 60.1640 86.4599 115.7872 130.4509 174.1823 198.3398 222.4457 256.2457 283.8091 334.7992 394.6836 503.2171 580.2953 613.4135 688.4260 770.6330 863.6816 948.4523 989.5360 1055.5719 1083.4482 1100.3721 1140.9422 1204.4988 1263.9847 1286.1899 1330.5038 1382.5423 1390.0359 1414.8361 1422.9966 1482.0065 1503.1063 1510.3970 1961.9048 3070.3478 3079.8734 3107.4849 3124.4891 3142.9434 3156.1846 3821.8922 Zero-point correction (Hartree): 0.119038 butyl2OOH1OOO.tmpmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52317051 Electronic state : 2-A Cartesian coordinates (Angs): C -0.562211 0.851437 -0.094908 C 0.234252 -0.095336 0.793137 O -0.193856 1.849231 -0.602521 O -1.913790 0.476748 -0.347682 O -2.414242 -0.313468 0.565223 O 0.057540 -1.432755 0.367372 C 1.691139 0.332288 0.894113 H -0.229059 -0.080028 1.782472 O 0.176218 -1.460094 -1.053895 C 2.507915 0.157249 -0.380534 H 1.702534 1.376071 1.212416 H 2.131980 -0.254607 1.700483 H 2.079204 0.718500 -1.208369 H 2.558641 -0.890729 -0.667727 H 3.522718 0.515806 -0.216046 H -0.687544 -1.816137 -1.302050 Rotational constants (GHz): 2.4406000 1.4006300 1.1431600 Vibrational harmonic frequencies (cm-1): 75.7075 107.2769 128.8128 154.3455 211.5371 212.8229 259.6281 281.2565 309.9408 341.6632 422.6441 527.3544 578.8825 616.4979 695.5153 792.9819 857.7347 902.4460 961.1541 1036.6747 1096.3417 1106.9024 1146.4962 1161.9740 1251.9130 1293.8168 1334.5637 1374.2616 1386.7045 1418.7506 1424.6544 1479.6881 1508.0476 1510.2771 1950.6455 3074.6176 3081.6813 3093.3866 3115.1971 3150.6995 3163.3186 3806.5600 Zero-point correction (Hartree): 0.119388 butyl2OOH1OOO.tmpmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52465747 Electronic state : 2-A Cartesian coordinates (Angs): C -0.363380 -0.737567 0.407507 C 0.322487 0.274010 -0.505977 O 0.084841 -1.289033 1.348376 O -1.733138 -0.998268 0.123387 O -2.093346 -0.669719 -1.088842 O -0.434899 1.466009 -0.511619 C 1.770908 0.479674 -0.100285 H 0.252208 -0.075526 -1.537526 O -0.517322 1.904401 0.844572 C 2.641680 -0.722900 -0.444929 H 2.115565 1.365677 -0.633783 H 1.816040 0.695883 0.965982 H 2.606452 -0.938558 -1.513822 H 2.322067 -1.611679 0.096441 H 3.679023 -0.528046 -0.180185 H -1.470625 2.025832 0.938004 Rotational constants (GHz): 2.0489100 1.3903600 1.1132900 Vibrational harmonic frequencies (cm-1): 60.3910 102.6192 116.4294 145.2815 175.4491 198.6306 230.6740 246.2917 292.7416 377.1033 383.5790 542.5359 549.3435 608.9032 702.8503 773.5225 870.6100 914.0824 979.5850 1055.0964 1097.6178 1101.1893 1136.1730 1184.9293 1250.4471 1277.4789 1319.0469 1369.6849 1387.7838 1415.4245 1420.0041 1491.6720 1505.6571 1514.5818 1947.9310 3067.7238 3088.9508 3104.2642 3128.8471 3146.1915 3154.5243 3823.8345 Zero-point correction (Hartree): 0.119056 butyl2OOH1OOO.tmpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52535761 Electronic state : 2-A Cartesian coordinates (Angs): C 0.873471 0.780869 0.126791 C -0.348270 0.066737 -0.439734 O 0.901346 1.779988 0.751786 O 2.122290 0.132716 -0.086046 O 2.120871 -0.674664 -1.114370 O -0.320966 -1.290825 -0.053008 C -1.620026 0.786886 -0.028002 H -0.257598 0.018446 -1.526879 O -0.296893 -1.306996 1.374026 C -2.855831 0.089040 -0.576881 H -1.653002 0.841759 1.059515 H -1.554536 1.812698 -0.391999 H -2.925840 -0.928051 -0.195562 H -2.829892 0.039957 -1.666359 H -3.757103 0.625215 -0.286291 H 0.468729 -1.872970 1.535443 Rotational constants (GHz): 2.4024800 1.2327600 1.0718400 Vibrational harmonic frequencies (cm-1): 57.4350 66.9241 123.2915 139.6406 167.6599 200.6630 237.2335 271.9952 283.6340 331.2031 415.6255 533.5925 559.8415 609.5898 710.5864 775.8987 872.0336 914.7645 970.0320 1027.6301 1090.2810 1112.2608 1155.3606 1180.0519 1248.0730 1285.4312 1313.3424 1359.7288 1393.9821 1414.5267 1420.7839 1484.5066 1503.2462 1511.2508 1949.2965 3068.1163 3089.3548 3097.1219 3126.3435 3143.3570 3154.5143 3820.0702 Zero-point correction (Hartree): 0.118898 butyl2OOH1OOO.tmppm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52167020 Electronic state : 2-A Cartesian coordinates (Angs): C -0.608655 0.814468 -0.122448 C 0.206611 -0.101565 0.783189 O -0.230252 1.785639 -0.677765 O -1.966343 0.470004 -0.308266 O -2.420740 -0.378879 0.574835 O 0.111523 -1.440860 0.327999 C 1.636128 0.400425 0.931647 H -0.285016 -0.122251 1.757659 O 0.104450 -1.432077 -1.094250 C 2.522081 0.209396 -0.294502 H 1.586597 1.458114 1.193530 H 2.072755 -0.121369 1.783445 H 2.073573 0.643083 -1.186518 H 2.723921 -0.848983 -0.468761 H 3.486182 0.688850 -0.134844 H 1.015900 -1.664399 -1.312244 Rotational constants (GHz): 2.4641800 1.3802900 1.1455400 Vibrational harmonic frequencies (cm-1): 75.3212 105.4873 128.3748 156.1840 207.5856 217.8094 268.0617 272.8844 304.3057 345.1962 426.9797 527.3507 584.5376 626.0349 702.7652 790.4382 861.2886 914.3484 964.0922 1040.9440 1094.6925 1115.1514 1143.6639 1160.3996 1250.5781 1294.2566 1340.2791 1378.1967 1387.4495 1394.4378 1417.8934 1481.6002 1509.5837 1522.4952 1940.0152 3062.3845 3079.4937 3100.5920 3116.3636 3134.1191 3154.7421 3815.6874 Zero-point correction (Hartree): 0.119408 butyl2OOH1OOO.tmppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52398926 Electronic state : 2-A Cartesian coordinates (Angs): C -0.420485 -0.694820 0.448195 C 0.305747 0.245598 -0.510196 O 0.009137 -1.192977 1.428150 O -1.777377 -0.967578 0.148349 O -2.129238 -0.641837 -1.066505 O -0.384357 1.480534 -0.541782 C 1.772034 0.371739 -0.139430 H 0.191616 -0.130789 -1.527721 O -0.464533 1.960841 0.794850 C 2.557577 -0.895307 -0.458824 H 2.166638 1.213654 -0.710900 H 1.856167 0.609922 0.920365 H 2.488034 -1.141945 -1.519031 H 2.187799 -1.741667 0.117530 H 3.610010 -0.762415 -0.216269 H 0.181447 2.678114 0.793059 Rotational constants (GHz): 1.9946000 1.4014100 1.1166700 Vibrational harmonic frequencies (cm-1): 62.1282 100.1177 116.7526 147.7070 175.8420 197.4527 213.1435 241.6110 297.4626 367.9363 387.7094 549.2576 558.5553 605.7545 707.1542 780.5224 876.6780 919.1928 981.3566 1058.5910 1092.5284 1107.1117 1135.9767 1187.0307 1251.4034 1281.9722 1321.4436 1375.9815 1386.0415 1399.4273 1417.2741 1493.4323 1506.0161 1514.6059 1942.7222 3068.8860 3076.0789 3108.6616 3125.5484 3143.5613 3153.4323 3822.9463 Zero-point correction (Hartree): 0.119050 butyl2OOH1OOO.tmppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52422930 Electronic state : 2-A Cartesian coordinates (Angs): C 0.915174 0.736687 0.159786 C -0.313339 0.057282 -0.435389 O 0.938918 1.704131 0.835265 O 2.161370 0.119181 -0.105227 O 2.133911 -0.710261 -1.114413 O -0.342126 -1.296918 -0.025719 C -1.569659 0.831885 -0.082792 H -0.186673 -0.015773 -1.516887 O -0.317618 -1.312319 1.396180 C -2.814533 0.170831 -0.657686 H -1.634069 0.926988 1.000994 H -1.456399 1.844971 -0.469674 H -2.939032 -0.841868 -0.275024 H -2.757763 0.104505 -1.744658 H -3.705382 0.740640 -0.401282 H -1.222188 -1.570078 1.614331 Rotational constants (GHz): 2.3834900 1.2155200 1.0779300 Vibrational harmonic frequencies (cm-1): 60.7638 73.1078 121.3594 142.4577 164.4875 194.2989 221.7644 279.7794 282.8673 329.2881 411.8680 543.2743 562.7585 610.2295 715.4054 775.6803 874.6505 922.6723 970.3995 1028.5906 1086.4672 1115.4439 1151.7783 1180.8519 1249.9874 1286.5623 1316.4448 1363.5968 1395.8886 1398.6754 1421.4896 1488.6172 1502.5279 1509.1158 1943.4004 3068.0437 3089.6466 3104.3994 3121.2046 3141.2178 3148.5434 3816.3822 Zero-point correction (Hartree): 0.118888 butyl2OOH1OOO.tmtmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52132043 Electronic state : 2-A Cartesian coordinates (Angs): C 0.863464 -0.828209 0.006809 C -0.199123 0.149839 0.487266 O 0.745724 -1.991840 -0.157328 O 2.138165 -0.282928 -0.268090 O 2.322746 0.915727 0.219665 O -0.298569 1.104238 -0.555476 C -1.513176 -0.553219 0.790787 H 0.193435 0.646973 1.377922 O -1.031925 2.201108 -0.033068 C -2.250000 -1.040333 -0.450762 H -1.297952 -1.388012 1.458631 H -2.133266 0.147948 1.349251 H -1.650027 -1.753394 -1.012515 H -2.496115 -0.212106 -1.114985 H -3.180324 -1.529190 -0.167893 H -1.851865 2.148867 -0.540648 Rotational constants (GHz): 2.0970000 1.4811300 0.9624000 Vibrational harmonic frequencies (cm-1): 57.1967 77.0323 118.1853 147.1969 179.1510 182.5595 209.7006 269.3327 288.7755 320.7033 396.6727 527.3093 589.7504 634.6478 688.0749 764.5253 867.2307 909.8168 998.8371 1057.4798 1089.6685 1109.2071 1144.8126 1163.5204 1245.4445 1288.5809 1348.8413 1380.8600 1384.1895 1412.1259 1423.2522 1483.5373 1500.1648 1511.8747 1940.1738 3073.8813 3075.2684 3086.7932 3119.9466 3141.9491 3157.8364 3814.4277 Zero-point correction (Hartree): 0.118876 butyl2OOH1OOO.tmtmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52214911 Electronic state : 2-A Cartesian coordinates (Angs): C 0.585669 -0.900332 -0.316993 C -0.297523 0.263296 0.113410 O 0.271816 -1.830682 -0.972927 O 1.938412 -0.851622 0.091098 O 2.213043 0.107838 0.933376 O 0.213741 1.351949 -0.639171 C -1.759029 -0.023132 -0.165973 H -0.124878 0.460451 1.173284 O -0.227596 2.538916 0.004769 C -2.327773 -1.083901 0.768841 H -2.294219 0.917434 -0.031692 H -1.865379 -0.327374 -1.207230 H -2.224969 -0.780512 1.811413 H -1.820591 -2.038657 0.636557 H -3.386108 -1.240790 0.570750 H -0.767242 2.942669 -0.685955 Rotational constants (GHz): 1.7452000 1.5348600 0.9803000 Vibrational harmonic frequencies (cm-1): 53.8581 93.3881 109.3421 146.1512 180.0877 182.0659 199.8926 226.1937 286.3038 380.7250 387.3455 485.9609 586.1421 612.0460 688.3382 757.8615 874.8392 926.2132 1032.2547 1068.8933 1098.5163 1103.1214 1136.5482 1180.2397 1249.6443 1285.3234 1324.9780 1375.9604 1397.6909 1415.4415 1421.7407 1488.4839 1505.6870 1513.8039 1941.2814 3067.5028 3080.5710 3091.3518 3122.4029 3141.7339 3150.5039 3828.1438 Zero-point correction (Hartree): 0.118917 butyl2OOH1OOO.tmtmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52104206 Electronic state : 2-A Cartesian coordinates (Angs): C 1.083687 -0.797764 -0.068207 C -0.260027 -0.137572 0.204864 O 1.279481 -1.920257 -0.379143 O 2.222415 0.032721 0.041399 O 1.983893 1.190037 0.598485 O -0.393470 0.871932 -0.786800 C -1.380731 -1.157501 0.142348 H -0.213064 0.349769 1.178880 O -0.887955 2.048654 -0.165725 C -2.744961 -0.507980 0.329631 H -1.329700 -1.677749 -0.814238 H -1.200471 -1.905588 0.915899 H -2.973081 0.160735 -0.500946 H -2.790325 0.065953 1.255859 H -3.528121 -1.262941 0.360373 H -1.787962 2.090019 -0.513382 Rotational constants (GHz): 2.2355900 1.3599900 0.9247900 Vibrational harmonic frequencies (cm-1): 58.2441 77.0380 115.0133 152.3289 166.9940 213.8853 252.3503 259.8238 300.6913 334.7349 404.9842 470.4822 578.7088 618.1104 687.3162 781.3354 886.6242 924.3842 986.9188 1062.6755 1087.3058 1113.3435 1152.6694 1179.5268 1248.8066 1291.4459 1324.7327 1359.7016 1399.7396 1407.1064 1423.7849 1483.3397 1501.3083 1516.1042 1939.1376 3062.6314 3080.0595 3104.8593 3118.3008 3136.9250 3144.7520 3816.0011 Zero-point correction (Hartree): 0.118976 butyl2OOH1OOO.tmtpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52332754 Electronic state : 2-A Cartesian coordinates (Angs): C 0.275405 -1.100385 0.076052 C -0.261436 0.264727 0.480941 O -0.305149 -2.124881 0.015746 O 1.661556 -1.162204 -0.267361 O 2.352295 -0.114830 0.075196 O 0.081552 1.185590 -0.542652 C -1.764998 0.226987 0.708933 H 0.257440 0.553089 1.396044 O 0.752317 2.292373 0.028432 C -2.569923 0.001323 -0.565330 H -1.979655 -0.549716 1.443995 H -2.031622 1.184889 1.156681 H -2.353228 -0.971020 -1.003961 H -2.348192 0.773133 -1.299983 H -3.635193 0.039611 -0.345600 H 1.675606 2.005717 -0.025634 Rotational constants (GHz): 2.0137700 1.5630500 0.9709500 Vibrational harmonic frequencies (cm-1): 57.9364 113.9340 119.6900 151.2623 195.8910 213.4606 247.2264 299.5381 329.5187 376.2353 420.2260 489.8876 587.0591 625.8931 675.0444 766.4866 862.2178 914.8943 983.5408 1059.7950 1093.0860 1101.8565 1144.9153 1162.0401 1276.2225 1293.5758 1329.8445 1364.1575 1382.1599 1419.3605 1431.2635 1476.9765 1506.9048 1514.0436 1945.6804 3077.7573 3081.4967 3100.6595 3119.5378 3151.1409 3158.9303 3781.0980 Zero-point correction (Hartree): 0.119382 butyl2OOH1OOO.tmtpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52387487 Electronic state : 2-A Cartesian coordinates (Angs): C 0.063791 -1.055574 -0.224682 C -0.257064 0.403560 0.055146 O -0.620593 -1.875003 -0.724804 O 1.377478 -1.487572 0.134255 O 2.089239 -0.597779 0.761701 O 0.634138 1.142612 -0.770626 C -1.705043 0.729504 -0.252977 H -0.025274 0.613449 1.099544 O 1.253802 2.150898 0.004488 C -2.671647 0.089437 0.735961 H -1.783646 1.816361 -0.217844 H -1.928059 0.415470 -1.272609 H -2.454067 0.408790 1.756124 H -2.618873 -0.997374 0.696356 H -3.695165 0.380500 0.508612 H 2.052353 1.695980 0.309018 Rotational constants (GHz): 1.9138400 1.4925200 0.9746800 Vibrational harmonic frequencies (cm-1): 66.9653 78.3195 117.3018 155.5785 182.5785 197.7415 240.2405 293.3830 326.3994 382.0146 427.0469 449.5923 586.1926 603.0733 686.1854 753.3204 867.9841 926.8825 1017.4922 1065.7895 1090.8896 1098.9225 1132.0312 1185.7404 1271.1229 1279.6438 1322.6144 1368.8002 1389.4393 1417.3859 1427.0885 1487.0797 1504.2865 1513.8756 1948.4636 3067.9219 3083.9068 3106.1792 3124.9690 3142.3449 3153.3508 3779.0720 Zero-point correction (Hartree): 0.119192 butyl2OOH1OOO.tmtpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52471122 Electronic state : 2-A Cartesian coordinates (Angs): C 0.956380 -0.911566 -0.034186 C -0.330840 -0.134413 0.187141 O 1.081900 -2.054339 -0.294532 O 2.172372 -0.167525 0.066623 O 2.030462 1.044939 0.514652 O -0.355642 0.896290 -0.791793 C -1.540728 -1.038362 0.050917 H -0.293372 0.324726 1.175852 O -0.576523 2.143379 -0.161457 C -2.824302 -0.268061 0.324961 H -1.543940 -1.457963 -0.955753 H -1.426710 -1.874898 0.741423 H -2.914468 0.580873 -0.350904 H -2.841793 0.112824 1.346684 H -3.693016 -0.908878 0.187909 H 0.329695 2.435762 0.013851 Rotational constants (GHz): 2.1881100 1.3998100 0.9244300 Vibrational harmonic frequencies (cm-1): 63.7124 95.3888 121.6992 153.1805 174.9051 212.1854 265.1850 294.2738 325.4954 351.3010 403.9071 480.3750 576.5945 603.8293 680.8445 781.1121 870.0344 928.6697 981.0403 1062.2807 1088.4064 1103.2866 1153.4155 1178.9046 1275.3231 1290.1510 1316.7720 1351.2777 1396.0728 1420.2747 1428.3861 1481.9108 1502.3823 1511.3117 1948.7594 3069.1860 3080.5605 3099.4040 3120.5583 3141.6460 3152.8260 3780.1528 Zero-point correction (Hartree): 0.119187 butyl2OOH1OOO.tpmmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52066228 Electronic state : 2-A Cartesian coordinates (Angs): C -0.457020 -0.893239 -0.519159 C 0.207054 0.461868 -0.763240 O -0.557583 -1.718309 -1.361704 O -1.013957 -1.214268 0.733962 O -0.530402 -0.525931 1.735558 O -0.236538 1.506066 0.060463 C 1.727559 0.378268 -0.655436 H -0.064486 0.675374 -1.801257 O -1.653206 1.551453 -0.060067 C 2.259167 -0.028269 0.711948 H 2.055918 -0.326073 -1.420576 H 2.110506 1.359601 -0.937765 H 1.945099 -1.038513 0.975800 H 1.904279 0.645251 1.488398 H 3.347680 -0.009856 0.703878 H -1.786079 2.390359 -0.518850 Rotational constants (GHz): 1.7349700 1.5848900 1.3495400 Vibrational harmonic frequencies (cm-1): 66.3758 78.2404 94.3333 129.5644 194.1840 203.0226 240.6238 255.9856 294.1841 316.8258 433.1021 516.3184 545.4147 657.8558 683.6511 760.8529 830.1249 919.1307 991.8006 1054.9834 1086.9982 1121.4716 1168.1665 1223.9717 1254.0454 1311.4069 1339.4062 1378.1490 1386.0245 1414.3063 1426.2867 1479.6411 1503.6687 1505.7869 1920.4788 3059.4175 3072.2819 3080.7319 3117.7856 3140.5364 3162.6474 3822.6783 Zero-point correction (Hartree): 0.119017 butyl2OOH1OOO.tpmmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52297100 Electronic state : 2-A Cartesian coordinates (Angs): C 0.075648 0.795662 -0.566877 C -0.048541 -0.710393 -0.348069 O -0.138784 1.353042 -1.586512 O 0.498484 1.600568 0.514094 O 0.322222 1.041863 1.682853 O 1.056249 -1.236406 0.344105 C -1.305176 -1.131012 0.406610 H -0.074624 -1.103195 -1.368561 O 2.220045 -0.851049 -0.377457 C -2.546738 -0.400055 -0.090590 H -1.412595 -2.206494 0.266426 H -1.147136 -0.947963 1.466562 H -2.663042 -0.500233 -1.170004 H -2.499165 0.664572 0.141323 H -3.437284 -0.803248 0.386356 H 2.516971 -1.692800 -0.745212 Rotational constants (GHz): 1.8514800 1.4726000 1.2599200 Vibrational harmonic frequencies (cm-1): 42.1799 84.2787 104.2101 123.5495 178.9941 185.7377 212.2977 237.1230 277.7213 383.6204 408.6570 481.5328 513.2443 670.2856 713.9056 738.9846 842.2675 937.3957 1010.8547 1057.5369 1092.0808 1128.0644 1171.0163 1227.0129 1261.7491 1284.2577 1341.1864 1371.5729 1381.6511 1407.5357 1424.5539 1496.8024 1506.0242 1510.1573 1932.9496 3065.9003 3067.2303 3093.0361 3126.9570 3151.0040 3157.9446 3821.8797 Zero-point correction (Hartree): 0.118977 butyl2OOH1OOO.tpmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52272429 Electronic state : 2-A Cartesian coordinates (Angs): C -0.969755 -0.547578 -0.548005 C 0.434952 0.034079 -0.434579 O -1.409051 -1.064954 -1.515573 O -1.831827 -0.452694 0.566164 O -1.202563 -0.335194 1.706757 O 0.462525 1.245384 0.277770 C 1.425300 -0.920954 0.221572 H 0.722358 0.209069 -1.475974 O -0.456262 2.121005 -0.363206 C 2.860333 -0.435755 0.058917 H 1.164534 -1.022994 1.273021 H 1.297904 -1.896995 -0.249341 H 2.999446 0.532670 0.535534 H 3.122240 -0.339975 -0.995308 H 3.553115 -1.140554 0.514742 H 0.132846 2.771659 -0.765388 Rotational constants (GHz): 1.9879100 1.2963200 1.1594800 Vibrational harmonic frequencies (cm-1): 70.0992 77.3625 95.1952 127.8092 168.0213 180.7534 209.1805 246.6453 268.7328 323.9304 415.1014 495.1494 532.4606 670.1869 692.5663 773.9230 829.9105 944.5540 987.7042 1052.4717 1086.6927 1145.6731 1167.6933 1222.5972 1259.0482 1297.4092 1330.6529 1374.0698 1387.8476 1412.1375 1418.1050 1486.6604 1503.8603 1511.1574 1933.0969 3057.8801 3069.5186 3084.7855 3132.4031 3149.9697 3156.5101 3819.4270 Zero-point correction (Hartree): 0.118850 butyl2OOH1OOO.tpmpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52295685 Electronic state : 2-A Cartesian coordinates (Angs): C 0.176435 0.950011 -0.538188 C -0.328591 -0.479808 -0.739993 O -0.028176 1.825117 -1.303366 O 0.754456 1.358975 0.704555 O 1.472103 0.472563 1.335278 O 0.309711 -1.486572 -0.014665 C -1.809294 -0.520488 -0.352341 H -0.211132 -0.658060 -1.810707 O 1.641179 -1.581824 -0.486436 C -2.068190 -0.172636 1.108836 H -2.340917 0.161563 -1.015338 H -2.152392 -1.530908 -0.573575 H -1.810408 0.864955 1.324495 H -1.487978 -0.812467 1.771781 H -3.122357 -0.304214 1.344297 H 2.108832 -1.089431 0.206234 Rotational constants (GHz): 1.7471400 1.6022300 1.2800600 Vibrational harmonic frequencies (cm-1): 31.4355 83.0808 92.8606 164.2729 209.7716 219.8918 260.0587 306.7453 315.5273 403.6578 466.2736 511.7516 537.1078 653.9873 735.6920 745.2639 800.5153 916.8972 992.7293 1045.2842 1081.2165 1115.7843 1144.5404 1224.4949 1267.6482 1298.9446 1321.8424 1372.3838 1388.6425 1425.1387 1432.0108 1482.0608 1507.4823 1509.0147 1930.4129 3070.1580 3084.4135 3093.1659 3125.7745 3144.2286 3154.2752 3743.3146 Zero-point correction (Hartree): 0.119398 butyl2OOH1OOO.tpmpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52414946 Electronic state : 2-A Cartesian coordinates (Angs): C 0.103169 0.810802 -0.532487 C -0.178195 -0.678393 -0.364103 O -0.202176 1.470756 -1.461829 O 0.839371 1.463630 0.493239 O 0.684896 0.911671 1.669141 O 0.904972 -1.360678 0.210269 C -1.412678 -0.985977 0.476199 H -0.329343 -1.021639 -1.391256 O 2.023710 -1.129311 -0.642087 C -2.632063 -0.191088 0.024913 H -1.595182 -2.055767 0.376544 H -1.181526 -0.785069 1.519926 H -2.824361 -0.329007 -1.039205 H -2.502100 0.876557 0.202473 H -3.513724 -0.514070 0.574094 H 2.658650 -0.751614 -0.019558 Rotational constants (GHz): 1.8817900 1.4577900 1.2380800 Vibrational harmonic frequencies (cm-1): 34.2701 83.7119 105.8452 119.4298 181.5956 205.8744 209.4405 242.5413 271.3947 381.5972 407.9096 475.4281 513.4876 665.4926 692.3995 740.9959 844.4329 934.1690 1011.8003 1052.6445 1092.9835 1134.5390 1161.2249 1219.2351 1257.5947 1281.1735 1333.5002 1374.5560 1388.0880 1413.6486 1426.4659 1497.9465 1507.8976 1511.4929 1940.2921 3068.7020 3072.5968 3094.5671 3128.8679 3151.5870 3156.1825 3815.8244 Zero-point correction (Hartree): 0.118928 butyl2OOH1OOO.tpmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52411269 Electronic state : 2-A Cartesian coordinates (Angs): C -0.921915 -0.671037 -0.476297 C 0.454294 -0.019348 -0.442874 O -1.316593 -1.404373 -1.312007 O -1.833672 -0.335206 0.562231 O -1.239583 -0.086591 1.701582 O 0.425647 1.274861 0.098023 C 1.476034 -0.835643 0.340415 H 0.743835 0.030676 -1.496583 O -0.456515 2.035205 -0.721686 C 2.890056 -0.308421 0.131822 H 1.202019 -0.814953 1.393907 H 1.398856 -1.868444 -0.002768 H 2.975730 0.720420 0.475125 H 3.164366 -0.339559 -0.922857 H 3.605347 -0.914252 0.684855 H -1.115233 2.321629 -0.075212 Rotational constants (GHz): 2.0130600 1.3025400 1.1499800 Vibrational harmonic frequencies (cm-1): 71.7969 79.7836 105.8507 129.9604 168.0681 201.5836 234.5483 262.4225 263.9727 326.4584 412.5926 493.6151 532.2523 662.9269 678.4981 776.2871 833.5685 938.7810 987.4051 1053.4905 1087.8475 1148.0369 1154.1022 1216.0066 1255.1835 1295.2594 1328.8629 1378.1194 1392.3142 1416.6804 1420.3038 1486.7654 1503.0457 1510.4667 1941.5978 3068.9811 3072.3175 3084.5498 3131.2397 3148.1886 3157.7776 3809.4852 Zero-point correction (Hartree): 0.118968 butyl2OOH1OOO.tppmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51921397 Electronic state : 2-A Cartesian coordinates (Angs): C 1.224776 0.160694 -0.339903 C -0.176465 0.380165 -0.908862 O 2.146422 0.863736 -0.566404 O 1.510992 -0.949053 0.506897 O 0.476070 -1.520697 1.046700 O -0.903489 -0.801046 -1.168111 C -0.895798 1.480300 -0.121233 H 0.043245 0.765097 -1.906821 O -1.924770 -1.020017 -0.215918 C -0.848512 1.354730 1.396911 H -0.425509 2.418552 -0.416808 H -1.923619 1.500441 -0.480083 H 0.180449 1.318341 1.761138 H -1.367684 0.466790 1.746670 H -1.318958 2.224452 1.852648 H -1.453743 -1.532396 0.456462 Rotational constants (GHz): 1.9748000 1.5293300 1.2929300 Vibrational harmonic frequencies (cm-1): 57.1520 113.4915 136.9308 178.9956 216.1674 246.3485 265.4329 296.8151 339.7700 377.7659 444.3137 490.8011 596.1611 664.3965 675.8258 773.6903 817.1691 888.7921 974.9499 1044.1145 1079.8460 1117.4650 1162.4110 1206.8857 1282.1783 1299.3591 1333.5222 1378.1504 1388.0131 1422.9848 1427.5807 1473.4393 1502.5026 1511.9119 1929.3946 3065.9817 3082.7151 3093.3410 3126.9875 3140.7414 3169.9668 3799.0751 Zero-point correction (Hartree): 0.119817 butyl2OOH1OOO.tppmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52038342 Electronic state : 2-A Cartesian coordinates (Angs): C -0.521793 0.998426 -0.387491 C -0.115170 -0.444471 -0.671049 O -1.449650 1.557286 -0.856837 O 0.236191 1.776362 0.539348 O 1.183480 1.136280 1.156243 O 1.247712 -0.542305 -1.050345 C -0.578600 -1.391436 0.430924 H -0.673895 -0.668792 -1.582341 O 2.033916 -1.202868 -0.079314 C -2.091640 -1.345457 0.612130 H -0.253685 -2.389167 0.139187 H -0.071630 -1.151123 1.362969 H -2.608980 -1.577452 -0.318830 H -2.432113 -0.364658 0.944293 H -2.398930 -2.072966 1.360335 H 2.269258 -0.476246 0.514552 Rotational constants (GHz): 1.7799400 1.6143900 1.1398000 Vibrational harmonic frequencies (cm-1): 44.9303 100.5057 116.7529 168.6840 193.4966 238.8243 243.5104 275.2727 332.9547 376.7340 416.6074 463.9729 595.9628 667.3861 699.6876 735.3553 834.9210 911.2810 989.2399 1036.6885 1083.7088 1134.9611 1165.1672 1203.8792 1279.5099 1289.4874 1334.9501 1368.4664 1383.0624 1428.6020 1432.4840 1492.6259 1507.4918 1510.5619 1935.3200 3068.7687 3083.6387 3101.3629 3128.2852 3149.3919 3154.4203 3800.7998 Zero-point correction (Hartree): 0.119558 butyl2OOH1OOO.tppmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52101597 Electronic state : 2-A Cartesian coordinates (Angs): C 1.215960 -0.692798 0.196662 C -0.265647 -0.458939 0.481650 O 1.790126 -1.704934 0.395542 O 2.016824 0.346900 -0.363896 O 1.356285 1.368406 -0.817929 O -0.525006 0.767754 1.140613 C -1.117037 -0.760229 -0.746429 H -0.473648 -1.216224 1.241408 O -1.135662 1.723643 0.296634 C -2.594828 -0.851982 -0.391102 H -0.943398 0.000411 -1.505186 H -0.764041 -1.712363 -1.147096 H -2.950501 0.087729 0.024205 H -2.766367 -1.641471 0.341070 H -3.183080 -1.081650 -1.277690 H -0.370184 2.133096 -0.129107 Rotational constants (GHz): 2.2201100 1.3677400 1.0421500 Vibrational harmonic frequencies (cm-1): 44.1022 112.7540 139.1852 163.5475 190.1229 215.9864 245.5027 269.1840 342.0160 369.2855 407.7333 477.2900 601.5437 667.4865 697.3618 777.8823 805.5781 907.3831 973.2371 1032.0631 1086.0679 1143.2924 1164.3640 1203.7949 1287.8901 1291.5582 1330.9520 1380.1299 1384.8276 1416.0577 1427.7026 1485.3471 1500.0691 1512.3215 1933.7531 3072.4319 3078.0311 3080.4476 3129.9944 3145.9207 3164.9042 3796.9032 Zero-point correction (Hartree): 0.119504 butyl2OOH1OOO.tpppm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51442190 Electronic state : 2-A Cartesian coordinates (Angs): C 1.260040 0.075292 -0.339917 C -0.137123 0.323458 -0.909262 O 2.207605 0.718488 -0.639723 O 1.477638 -0.981338 0.562954 O 0.391767 -1.364083 1.184705 O -0.898452 -0.852296 -1.102443 C -0.814839 1.490688 -0.187805 H 0.087302 0.643604 -1.929119 O -1.908386 -0.996505 -0.112372 C -0.811344 1.434044 1.334598 H -0.288332 2.387362 -0.517274 H -1.831492 1.559271 -0.574598 H 0.208262 1.386779 1.722099 H -1.354643 0.569539 1.702943 H -1.267782 2.337826 1.735755 H -2.695087 -1.019404 -0.670462 Rotational constants (GHz): 2.0144900 1.5045500 1.3071700 Vibrational harmonic frequencies (cm-1): 70.2742 123.1684 144.2631 161.2708 207.2925 227.2655 254.2086 261.9072 304.3641 335.0763 382.5222 488.6684 599.6045 666.6926 692.4096 774.1647 826.2557 892.8789 970.1247 1046.9575 1078.8340 1124.2414 1162.9478 1213.5822 1253.6351 1299.1521 1335.4685 1377.9586 1389.8699 1421.6498 1426.0055 1476.1997 1502.8414 1511.3765 1918.9473 3067.6168 3076.4134 3087.1931 3119.9275 3133.2734 3181.0803 3827.9078 Zero-point correction (Hartree): 0.119411 butyl2OOH1OOO.tpppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51674624 Electronic state : 2-A Cartesian coordinates (Angs): C -0.029949 1.030463 -0.489871 C 0.012021 -0.478008 -0.780328 O -0.190297 1.857624 -1.319668 O 0.198509 1.525827 0.815481 O 0.061722 0.648486 1.771233 O 1.358472 -0.909395 -0.859301 C -0.900086 -1.386406 0.026821 H -0.292966 -0.507027 -1.827994 O 1.948256 -0.872676 0.432596 C -2.303242 -0.802837 0.144486 H -0.930921 -2.341189 -0.500977 H -0.478066 -1.556290 1.012548 H -2.721123 -0.574627 -0.837021 H -2.298170 0.115918 0.732560 H -2.971908 -1.504664 0.638063 H 2.007403 -1.810318 0.653440 Rotational constants (GHz): 1.6732500 1.6033700 1.3442900 Vibrational harmonic frequencies (cm-1): 42.6756 106.4927 116.4980 133.1354 172.6441 216.2934 221.3247 267.4220 287.6715 322.9588 414.1729 475.9756 564.6650 669.4423 710.5636 783.4846 847.3868 915.1834 975.4311 1045.2669 1083.2322 1123.2201 1172.8353 1216.5080 1261.5734 1290.0691 1337.1340 1366.0514 1390.8377 1405.8173 1420.6416 1497.5383 1507.0304 1511.8924 1924.6087 3062.6353 3079.1726 3100.7407 3124.5040 3148.2158 3164.5935 3823.2748 Zero-point correction (Hartree): 0.119150 butyl2OOH1OOO.tpppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51622264 Electronic state : 2-A Cartesian coordinates (Angs): C -1.263115 -0.629986 -0.209318 C 0.236089 -0.472416 -0.464067 O -1.887143 -1.598900 -0.476805 O -1.984313 0.441165 0.356676 O -1.224835 1.291801 0.995379 O 0.540673 0.717910 -1.168618 C 1.079791 -0.760861 0.769657 H 0.424026 -1.253084 -1.205443 O 1.022458 1.739805 -0.301091 C 2.548355 -0.945489 0.412487 H 0.947302 0.041471 1.490291 H 0.685973 -1.676934 1.214230 H 2.960193 -0.043192 -0.036164 H 2.679100 -1.765065 -0.294621 H 3.131973 -1.171765 1.302886 H 1.829990 1.986842 -0.768056 Rotational constants (GHz): 2.2017200 1.3598100 1.0702100 Vibrational harmonic frequencies (cm-1): 51.6670 85.2150 123.2683 162.9282 172.1820 196.6046 215.1757 234.7621 276.4503 335.7032 377.0204 474.9291 602.6103 677.6506 705.3313 780.2927 818.9687 909.9762 967.7780 1029.3572 1083.3246 1148.9531 1163.4782 1214.2850 1260.7617 1290.7271 1330.3069 1382.7669 1388.7603 1415.5230 1424.2310 1485.5522 1501.4887 1505.6369 1925.3248 3071.6184 3077.6012 3081.3102 3135.0533 3151.4967 3161.1216 3825.0970 Zero-point correction (Hartree): 0.118971 butyl2OOH1OOO.tptmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51816246 Electronic state : 2-A Cartesian coordinates (Angs): C 1.116910 -0.266165 -0.595968 C -0.396839 -0.124400 -0.653336 O 1.825079 -0.071323 -1.522315 O 1.750073 -0.656627 0.603392 O 1.043574 -0.419983 1.677422 O -1.023526 -0.940536 0.319729 C -0.818671 1.342753 -0.591983 H -0.646151 -0.526211 -1.637041 O -2.320585 -1.219506 -0.201300 C -0.455153 2.046064 0.707458 H -0.365644 1.847776 -1.446433 H -1.897439 1.357442 -0.752401 H 0.626291 2.109618 0.836661 H -0.859423 1.514292 1.566900 H -0.849813 3.060572 0.709706 H -2.882220 -0.889212 0.510155 Rotational constants (GHz): 1.9307900 1.3199800 1.2412600 Vibrational harmonic frequencies (cm-1): 63.9532 73.3599 109.5462 143.3354 200.3396 203.7451 222.9639 247.2182 287.3267 323.0564 393.8320 528.9405 561.5022 641.0220 702.2253 770.8652 855.1968 893.0941 1003.2344 1046.1606 1083.6330 1108.6086 1160.4458 1212.9987 1254.5102 1300.9232 1327.0033 1379.5082 1385.4870 1409.6667 1424.9024 1485.5536 1500.8207 1505.2098 1928.0885 3067.6217 3076.9402 3091.7843 3114.2667 3137.7076 3152.4414 3831.1712 Zero-point correction (Hartree): 0.118944 butyl2OOH1OOO.tptmp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51958012 Electronic state : 2-A Cartesian coordinates (Angs): C 0.958259 -0.344220 -0.612350 C -0.452306 0.182916 -0.393973 O 1.648304 -0.088721 -1.536478 O 1.529343 -1.184178 0.371300 O 0.821977 -1.289914 1.464179 O -1.289939 -0.922681 -0.102079 C -0.521034 1.297523 0.645556 H -0.728882 0.575240 -1.374346 O -2.607861 -0.519095 -0.454135 C 0.465727 2.421836 0.352095 H -1.542073 1.679201 0.619061 H -0.347693 0.871696 1.631899 H 0.333315 2.808891 -0.658682 H 1.498315 2.082835 0.443273 H 0.324991 3.244286 1.050027 H -3.056436 -0.573763 0.398499 Rotational constants (GHz): 1.7848300 1.4091500 1.1297600 Vibrational harmonic frequencies (cm-1): 40.3495 72.2116 92.1786 117.3897 181.0208 197.2391 204.6736 242.5048 275.1998 335.7014 422.9751 442.0208 561.1424 654.4228 714.6745 749.9207 851.4667 914.8522 1033.3711 1048.1429 1085.4782 1133.7803 1152.0491 1218.4152 1260.2027 1283.5025 1332.8186 1367.9603 1390.4935 1409.2940 1425.7073 1497.7466 1507.0411 1510.4666 1936.5327 3065.3154 3087.6359 3090.5500 3123.5816 3147.2597 3150.7917 3829.0272 Zero-point correction (Hartree): 0.118823 butyl2OOH1OOO.tptmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51870493 Electronic state : 2-A Cartesian coordinates (Angs): C -1.273764 -0.176882 -0.572014 C 0.236565 -0.072868 -0.441956 O -1.859283 -0.527410 -1.536624 O -2.061615 0.145219 0.556932 O -1.374820 0.256337 1.662649 O 0.586734 1.129126 0.233754 C 0.835654 -1.316660 0.209519 H 0.584977 0.010710 -1.470568 O 1.579035 1.783883 -0.548289 C 2.354657 -1.226957 0.271684 H 0.422326 -1.433193 1.210177 H 0.528495 -2.181968 -0.381352 H 2.664328 -0.412922 0.927424 H 2.782201 -1.058038 -0.717183 H 2.776861 -2.146441 0.672517 H 2.361736 1.684810 0.008204 Rotational constants (GHz): 2.1281400 1.1803000 1.1129300 Vibrational harmonic frequencies (cm-1): 62.0315 66.2550 99.8060 148.1685 170.9114 191.4164 217.1194 265.8379 278.0117 360.2536 383.2604 473.1884 549.3044 653.9862 709.5463 782.5478 852.2345 916.3093 986.0160 1045.6815 1081.0686 1136.8396 1154.3513 1212.3832 1261.7819 1292.9331 1316.3301 1377.1304 1385.6197 1402.1497 1415.9981 1486.8221 1498.9821 1516.5072 1935.8465 3063.7230 3076.0112 3112.4552 3124.3832 3142.1075 3146.6677 3820.3969 Zero-point correction (Hartree): 0.118857 butyl2OOH1OOO.tptpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51797482 Electronic state : 2-A Cartesian coordinates (Angs): C 1.102388 -0.283906 -0.603326 C -0.409735 -0.117858 -0.643232 O 1.798414 -0.119000 -1.545040 O 1.748494 -0.670137 0.589646 O 1.063924 -0.411972 1.673640 O -1.041898 -0.899676 0.355462 C -0.809567 1.356089 -0.595201 H -0.679030 -0.527360 -1.618654 O -2.379817 -1.087713 -0.098232 C -0.417235 2.064990 0.692406 H -0.361370 1.843908 -1.462252 H -1.890705 1.380807 -0.733464 H 0.666808 2.111640 0.808583 H -0.825250 1.547529 1.558251 H -0.794649 3.085993 0.688166 H -2.423848 -2.050425 -0.148323 Rotational constants (GHz): 1.9340700 1.3185000 1.2394200 Vibrational harmonic frequencies (cm-1): 59.8926 74.6186 104.0362 130.4058 157.4255 199.9493 212.9087 248.3063 286.1569 323.9885 391.4876 530.3274 560.6673 641.4611 702.2685 773.9409 856.2749 894.1607 1002.7748 1042.1546 1086.3220 1111.2131 1162.0097 1210.2494 1252.1731 1301.4961 1325.1794 1383.4729 1384.8454 1406.7489 1425.3942 1484.4757 1501.0683 1505.0976 1925.1884 3066.7669 3077.0077 3088.0793 3118.8061 3138.2238 3156.8657 3828.5999 Zero-point correction (Hartree): 0.118767 butyl2OOH1OOO.tptpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51928734 Electronic state : 2-A Cartesian coordinates (Angs): C -0.932238 -0.371213 0.625107 C 0.462996 0.181395 0.370494 O -1.578288 -0.168761 1.594161 O -1.542517 -1.168486 -0.367348 O -0.870312 -1.244538 -1.485593 O 1.305994 -0.903117 0.015511 C 0.488442 1.319841 -0.643640 H 0.766138 0.555656 1.350484 O 2.636522 -0.465593 0.262989 C -0.492904 2.429601 -0.285640 H 1.509947 1.699643 -0.649033 H 0.282533 0.914327 -1.631676 H -0.322314 2.797872 0.726665 H -1.526685 2.085735 -0.342045 H -0.386297 3.267416 -0.971232 H 2.907707 -1.074436 0.961150 Rotational constants (GHz): 1.7827300 1.4026700 1.1319300 Vibrational harmonic frequencies (cm-1): 40.0811 71.9062 88.1774 113.8873 180.8140 193.8273 204.8109 244.4061 276.5893 333.7494 423.5112 444.0606 560.3891 656.3361 714.4242 750.2383 848.5669 914.0780 1031.9378 1047.0643 1085.4775 1132.6325 1153.1015 1216.8138 1257.0133 1281.8986 1335.6359 1368.9619 1392.1242 1412.7314 1425.2489 1497.1328 1507.1856 1509.8979 1931.6372 3063.3941 3084.3487 3096.4860 3121.8183 3148.9441 3154.0073 3824.5649 Zero-point correction (Hartree): 0.118783 butyl2OOH1OOO.tptpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.51906698 Electronic state : 2-A Cartesian coordinates (Angs): C -1.247752 -0.164850 -0.594033 C 0.257905 -0.057265 -0.419300 O -1.808034 -0.435689 -1.599127 O -2.068566 0.060064 0.535180 O -1.410424 0.124309 1.662087 O 0.581628 1.107888 0.332943 C 0.865475 -1.318411 0.186251 H 0.632668 0.081691 -1.432596 O 1.615612 1.793706 -0.367330 C 2.386111 -1.237572 0.181082 H 0.490617 -1.436273 1.201655 H 0.521693 -2.174029 -0.399144 H 2.723882 -0.370530 0.746387 H 2.769536 -1.147157 -0.835549 H 2.817577 -2.129916 0.630565 H 1.191863 2.642569 -0.545335 Rotational constants (GHz): 2.1077300 1.1817200 1.1099700 Vibrational harmonic frequencies (cm-1): 38.3606 63.4412 95.5983 141.4246 175.0016 197.0520 214.7898 251.6557 276.6215 355.7728 386.3859 476.8842 545.3848 654.6750 709.4421 784.0216 848.7899 923.0009 983.6674 1044.0151 1083.9137 1135.2368 1157.6038 1209.2137 1260.4092 1294.4704 1316.2458 1373.7569 1388.8051 1407.7742 1419.9384 1484.4294 1501.3389 1511.8780 1932.4664 3070.1507 3073.5623 3114.0431 3130.0571 3146.6841 3153.4946 3824.2628 Zero-point correction (Hartree): 0.118819 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.butyl2OOH1OOO.butyl2OO1OOOH.c.um 9.405e+40 0.00 0.00 9.405e+40 79.2 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dt 1.041e+41 1.03 1.03 1.838e+40 15.5 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.dp 1.265e+41 2.03 2.03 4.073e+39 3.43 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.ut 3.028e+41 3.01 3.01 1.893e+39 1.6 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dp 1.098e+41 3.55 3.55 2.753e+38 0.232 Total 1.187e+41 100 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.dp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49347481 Electronic state : 2-A Cartesian coordinates (Angs): O -1.533484 -1.375182 -0.619207 H -1.718846 -0.872590 0.394091 O -1.349206 -0.147558 1.311355 O -1.158503 1.052211 0.703506 C -0.239388 1.052462 -0.327361 C 0.431355 -0.222844 -0.846681 O -0.184404 -1.465041 -0.529280 O 0.022486 2.107472 -0.805347 H 0.406364 -0.103008 -1.931898 C 1.869912 -0.295960 -0.346518 C 1.973847 -0.329895 1.172790 H 2.318027 -1.186415 -0.788057 H 2.391816 0.569300 -0.754095 H 1.441561 -1.185111 1.584081 H 1.555202 0.574827 1.617013 H 3.016415 -0.394791 1.477268 Rotational constants (GHz): 1.8667800 1.6593000 1.3221200 Vibrational harmonic frequencies (cm-1): i2770.0896 62.6912 92.6566 157.5216 211.8006 231.5022 297.2297 314.5053 330.0315 432.1904 513.0263 547.9772 679.9535 692.7445 716.6362 769.2353 818.1812 921.1813 989.2176 1063.2419 1110.8437 1130.5191 1150.7815 1156.8377 1231.8474 1244.4173 1294.7623 1324.1043 1366.6867 1379.8123 1426.1044 1481.2580 1502.9505 1507.8527 1521.8686 1895.7533 3068.3769 3081.6039 3090.7012 3125.8862 3141.8582 3158.9973 Zero-point correction (Hartree): 0.114445 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.ut ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49168690 Electronic state : 2-A Cartesian coordinates (Angs): O 0.268229 -1.664016 0.701329 H 1.356012 -1.457185 0.392183 O 2.176137 -0.845419 -0.273229 O 2.009017 0.443953 0.116274 C 0.749821 0.981877 -0.072460 C -0.468717 0.141755 -0.480244 O -0.308765 -1.270254 -0.461280 O 0.650909 2.149045 0.123590 H -0.664961 0.366136 -1.531394 C -1.664858 0.552482 0.379987 C -2.953655 -0.099324 -0.097186 H -1.442422 0.269037 1.410092 H -1.734488 1.637608 0.346198 H -2.887867 -1.184809 -0.053679 H -3.178857 0.187029 -1.125261 H -3.787183 0.214979 0.527821 Rotational constants (GHz): 2.4722500 1.4025300 0.9772400 Vibrational harmonic frequencies (cm-1): i2760.8995 29.1810 84.5712 165.9442 203.6647 229.1570 286.0201 307.1904 353.5509 412.3673 482.2760 574.7981 659.6025 701.9889 709.0575 775.8201 864.2539 911.9928 988.7931 1064.0132 1111.4818 1129.2382 1136.4700 1159.5004 1205.0027 1241.3498 1270.9354 1308.8308 1366.8667 1378.9587 1419.9617 1485.5690 1502.2081 1510.0133 1524.4165 1891.3619 3068.7903 3081.3225 3094.9104 3133.7623 3146.6246 3157.9045 Zero-point correction (Hartree): 0.114204 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49057409 Electronic state : 2-A Cartesian coordinates (Angs): O -1.016519 1.662159 -0.305071 H -0.274422 1.550778 0.563311 O 0.649893 1.169556 1.251799 O 1.576207 0.636532 0.409468 C 1.114364 -0.541202 -0.199629 C -0.219032 -0.423024 -0.927352 O -0.410776 0.950224 -1.285608 O 1.831212 -1.479039 -0.241563 H -0.030529 -0.885483 -1.896844 C -1.396025 -1.132083 -0.264126 C -1.560152 -0.965487 1.242157 H -2.293542 -0.811375 -0.794439 H -1.257941 -2.190540 -0.489908 H -1.838599 0.048635 1.513261 H -0.640278 -1.218204 1.770850 H -2.339751 -1.638494 1.595265 Rotational constants (GHz): 1.9131800 1.6579300 1.3643300 Vibrational harmonic frequencies (cm-1): i2675.2091 64.6277 99.3291 183.5463 197.0015 242.3274 284.2208 325.6759 343.3176 391.9950 492.1565 574.1466 662.4528 673.4109 719.0979 770.5610 777.1426 871.6117 890.8529 979.3035 1067.0363 1118.0204 1131.7109 1149.6188 1166.0703 1223.9013 1300.0117 1341.0217 1374.3936 1387.6313 1427.4785 1470.3389 1499.0723 1512.9304 1686.5472 1931.7194 3073.2990 3077.1164 3110.2840 3117.7567 3139.2175 3172.0666 Zero-point correction (Hartree): 0.113954 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49478254 Electronic state : 2-A Cartesian coordinates (Angs): O -0.615470 1.743626 -0.395872 H 0.247910 1.671815 0.344124 O 1.203056 1.254127 0.981892 O 1.883498 0.392392 0.181131 C 1.159257 -0.764334 -0.119600 C -0.316168 -0.561393 -0.438585 O -0.408051 0.662654 -1.186750 O 1.753304 -1.779857 -0.236808 H -0.545777 -1.323240 -1.184036 C -1.268163 -0.686174 0.737908 C -2.719064 -0.548823 0.296621 H -1.086945 -1.672081 1.170057 H -1.020408 0.048413 1.500665 H -2.970699 -1.295655 -0.456870 H -2.902828 0.437607 -0.125093 H -3.387130 -0.686058 1.144358 Rotational constants (GHz): 2.2788900 1.4324400 1.1047100 Vibrational harmonic frequencies (cm-1): i2668.9630 75.5299 113.6401 167.0821 198.9582 233.5821 279.8204 312.1204 353.1760 389.7430 455.5813 608.2387 660.9983 702.6028 717.2151 790.1583 798.7043 863.9175 907.5691 971.4728 1062.4332 1106.1429 1157.9116 1165.6397 1174.3305 1228.3294 1292.9482 1313.8704 1361.1992 1394.7898 1419.4281 1491.2201 1503.0904 1510.9522 1686.0808 1928.4013 3070.9206 3084.2656 3109.4852 3134.3131 3152.2799 3156.6552 Zero-point correction (Hartree): 0.114147 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.um ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.77062798 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.67759712 T1 diagnostic: 0.033317 E(MP2/Aug-CC-pVTZ) (Hartree): -531.63843635 E(MP3/Aug-CC-pVTZ) (Hartree): -531.65326128 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.64606394 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.65780030 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.77503856 E(UHF/Aug-CC-pVTZ) (Hartree): -529.76415305 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49655105 Electronic state : 2-A Cartesian coordinates (Angs): O -1.268793 -1.830366 -0.127803 H -1.938849 -0.932748 0.064046 O -2.318061 0.221747 0.244759 O -1.475147 1.041312 -0.434311 C -0.176659 1.049425 0.078717 C 0.312337 -0.303841 0.585666 O -0.089079 -1.235921 -0.431906 O 0.457176 2.041580 -0.031926 H -0.190023 -0.569360 1.515826 C 1.822583 -0.344988 0.729502 C 2.573763 -0.231488 -0.592780 H 2.100318 0.471588 1.396710 H 2.074587 -1.279419 1.230328 H 2.345466 0.705602 -1.096881 H 2.321590 -1.055533 -1.257321 H 3.645992 -0.261596 -0.409849 Rotational constants (GHz): 2.3540400 1.4957000 1.0292500 Vibrational harmonic frequencies (cm-1): i2628.2269 71.3761 116.6861 185.5291 211.4027 240.2577 287.6898 306.7409 335.5730 416.9084 479.7292 590.5556 623.8144 678.9308 734.1236 765.5117 829.4159 868.6180 931.7194 971.7273 1097.4124 1107.0500 1133.9644 1163.1360 1173.8389 1186.5342 1293.2135 1342.1235 1363.0259 1383.9416 1424.3731 1477.7647 1508.6937 1512.0951 1700.8526 1928.8782 3081.7734 3084.8142 3111.7991 3125.6253 3153.7160 3161.8031 Zero-point correction (Hartree): 0.114279 ################################################################################# butyl-2-OO-1-peracid ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- butyl2OO1OOOH.ccmct 1.374e+42 0.05 0.05 1.258e+42 12.8 butyl2OO1OOOH.ccmcp 1.024e+42 0.00 0.00 1.024e+42 10.4 butyl2OO1OOOH.ccmcm 9.780e+41 0.00 0.00 9.761e+41 9.95 butyl2OO1OOOH.cpmct 1.245e+42 0.30 0.30 7.556e+41 7.7 butyl2OO1OOOH.cctcm 1.428e+42 0.42 0.42 7.067e+41 7.21 butyl2OO1OOOH.ccpct 2.066e+42 0.71 0.71 6.222e+41 6.34 butyl2OO1OOOH.cmtcm 1.152e+42 0.44 0.44 5.513e+41 5.62 butyl2OO1OOOH.cmpct 1.274e+42 0.54 0.54 5.137e+41 5.24 butyl2OO1OOOH.cmtcp 1.154e+42 0.53 0.53 4.744e+41 4.84 butyl2OO1OOOH.cctcp 1.149e+42 0.53 0.53 4.719e+41 4.81 butyl2OO1OOOH.cpmcm 6.528e+41 0.19 0.19 4.713e+41 4.81 butyl2OO1OOOH.cpmcp 1.297e+42 0.61 0.61 4.660e+41 4.75 butyl2OO1OOOH.cmtct 2.164e+42 1.01 1.01 3.957e+41 4.03 butyl2OO1OOOH.cptcp 2.169e+42 1.03 1.03 3.793e+41 3.87 butyl2OO1OOOH.cctct 1.452e+42 0.96 0.96 2.856e+41 2.91 butyl2OO1OOOH.ccpcp 1.906e+42 1.37 1.37 1.880e+41 1.92 butyl2OO1OOOH.cmpcp 8.329e+41 0.93 0.93 1.740e+41 1.77 butyl2OO1OOOH.cmpcm 4.664e+41 1.42 1.42 4.271e+40 0.435 butyl2OO1OOOH.cppcp 8.676e+41 2.00 2.00 2.946e+40 0.3 butyl2OO1OOOH.ccplm 6.036e+41 2.02 2.02 1.984e+40 0.202 butyl2OO1OOOH.tmplp 8.138e+41 4.83 4.83 2.324e+38 0.00237 butyl2OO1OOOH.tmplt 6.571e+41 4.71 4.71 2.293e+38 0.00234 butyl2OO1OOOH.tmmlp 3.992e+41 4.61 4.61 1.672e+38 0.00171 butyl2OO1OOOH.tcmlt 8.908e+41 5.24 5.24 1.278e+38 0.0013 butyl2OO1OOOH.tmtlt 6.772e+41 5.12 5.12 1.190e+38 0.00121 butyl2OO1OOOH.tmmlt 4.267e+41 4.90 4.90 1.096e+38 0.00112 butyl2OO1OOOH.tmtlp 6.414e+41 5.15 5.15 1.065e+38 0.00109 butyl2OO1OOOH.tcmlm 6.871e+41 5.30 5.30 8.866e+37 0.000904 butyl2OO1OOOH.tctlm 9.161e+41 5.73 5.73 5.757e+37 0.000587 butyl2OO1OOOH.tpmhp 6.594e+41 5.57 5.57 5.394e+37 0.00055 butyl2OO1OOOH.tctht 2.163e+42 6.31 6.31 5.057e+37 0.000516 butyl2OO1OOOH.tmplm 2.830e+41 5.13 5.13 4.855e+37 0.000495 butyl2OO1OOOH.tcthm 1.205e+42 6.07 6.07 4.284e+37 0.000437 butyl2OO1OOOH.tmtlm 6.355e+41 5.73 5.73 4.018e+37 0.00041 butyl2OO1OOOH.tctlt 1.080e+42 6.09 6.09 3.701e+37 0.000377 butyl2OO1OOOH.tpmht 6.048e+41 5.76 5.76 3.603e+37 0.000367 butyl2OO1OOOH.tcpht 1.473e+42 6.34 6.34 3.304e+37 0.000337 butyl2OO1OOOH.tmpht 9.932e+41 6.32 6.32 2.288e+37 0.000233 butyl2OO1OOOH.tcmlp 7.826e+41 6.21 6.21 2.195e+37 0.000224 butyl2OO1OOOH.tcplt 6.624e+41 6.14 6.14 2.085e+37 0.000213 butyl2OO1OOOH.tpthp 1.000e+42 6.50 6.50 1.707e+37 0.000174 butyl2OO1OOOH.tmthp 1.003e+42 6.56 6.56 1.558e+37 0.000159 butyl2OO1OOOH.tmtht 8.526e+41 6.56 6.56 1.314e+37 0.000134 butyl2OO1OOOH.tptht 8.502e+41 6.60 6.60 1.218e+37 0.000124 butyl2OO1OOOH.tmmlm 4.953e+41 6.44 6.44 9.402e+36 9.59e-05 butyl2OO1OOOH.tctlp 7.395e+41 6.87 6.87 6.808e+36 6.94e-05 butyl2OO1OOOH.tmthm 1.040e+42 7.27 7.27 4.867e+36 4.96e-05 butyl2OO1OOOH.tpmlt 1.500e+42 7.74 7.74 3.185e+36 3.25e-05 butyl2OO1OOOH.tmphm 4.587e+41 7.04 7.04 3.141e+36 3.2e-05 butyl2OO1OOOH.tpmhm 3.169e+41 6.89 6.89 2.793e+36 2.85e-05 butyl2OO1OOOH.tcplm 5.214e+41 7.30 7.30 2.295e+36 2.34e-05 butyl2OO1OOOH.tcphm 5.339e+41 7.41 7.41 1.960e+36 2e-05 butyl2OO1OOOH.tcplp 6.944e+41 7.88 7.88 1.148e+36 1.17e-05 butyl2OO1OOOH.tptlp 1.560e+42 8.41 8.41 1.062e+36 1.08e-05 butyl2OO1OOOH.tptlt 1.486e+42 8.56 8.56 7.889e+35 8.04e-06 butyl2OO1OOOH.tpthm 6.109e+41 8.16 8.16 6.285e+35 6.41e-06 butyl2OO1OOOH.tpphp 3.087e+41 7.87 7.87 5.261e+35 5.36e-06 butyl2OO1OOOH.tppht 5.622e+41 8.60 8.60 2.783e+35 2.84e-06 butyl2OO1OOOH.tpplp 1.017e+42 9.54 9.54 1.034e+35 1.05e-06 butyl2OO1OOOH.tpplt 6.078e+41 9.66 9.66 4.967e+34 5.06e-07 butyl2OO1OOOH.tpphm 3.429e+41 11.40 11.40 1.503e+33 1.53e-08 Total 9.807e+42 100 butyl2OO1OOOH.ccmcm ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.81675586 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.73194748 T1 diagnostic: 0.021578 E(MP2/Aug-CC-pVTZ) (Hartree): -531.69342775 E(MP3/Aug-CC-pVTZ) (Hartree): -531.71326390 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.69640229 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.71502780 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.85331002 E(UHF/Aug-CC-pVTZ) (Hartree): -529.84841799 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54239096 Electronic state : 2-A Cartesian coordinates (Angs): C 0.635960 -0.301961 0.054198 C -0.692951 -0.060835 -0.637455 O 0.815757 -0.777529 1.136606 O 1.630289 0.150289 -0.724487 O 2.888013 0.018190 -0.097297 O -1.710857 -0.778893 0.073377 C -1.071167 1.413681 -0.625926 H -0.647254 -0.460612 -1.649819 O -1.569638 -2.063126 -0.067284 C -1.026506 2.032546 0.765998 H -0.390213 1.931130 -1.301425 H -2.071874 1.488453 -1.052028 H -0.011961 2.032525 1.165958 H -1.661467 1.483486 1.459466 H -1.370079 3.064163 0.730379 H 2.652318 -0.431172 0.739256 Rotational constants (GHz): 2.1110300 1.3180000 0.9897000 Vibrational harmonic frequencies (cm-1): 39.5351 82.2474 107.1173 135.1288 189.8683 223.4836 236.4494 300.6248 349.5370 400.1961 415.2574 499.9597 572.3532 684.1551 762.7179 825.4284 916.7176 971.6691 981.3498 1039.4100 1086.3908 1118.0818 1174.7499 1243.8343 1272.4901 1295.1623 1322.4659 1370.7974 1401.4685 1426.8704 1481.9090 1504.3590 1506.1921 1514.8878 1870.9777 3071.1312 3085.5420 3119.3799 3123.7104 3144.5162 3155.8828 3611.1785 Zero-point correction (Hartree): 0.119912 butyl2OO1OOOH.ccmcp ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.81740027 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.73242621 T1 diagnostic: 0.021814 E(MP2/Aug-CC-pVTZ) (Hartree): -531.69405796 E(MP3/Aug-CC-pVTZ) (Hartree): -531.71358475 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.69707335 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.71537090 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.85315530 E(UHF/Aug-CC-pVTZ) (Hartree): -529.84821015 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54249385 Electronic state : 2-A Cartesian coordinates (Angs): C 0.559051 -0.224579 0.202663 C -0.841109 -0.016724 -0.339906 O 0.843423 -0.515036 1.329380 O 1.469824 0.022269 -0.745494 O 2.784458 -0.053284 -0.240138 O -1.657047 -1.128145 0.073115 C -1.460531 1.239314 0.244209 H -0.816431 -0.002676 -1.429183 O -1.186991 -2.250911 -0.380465 C -0.666979 2.487603 -0.122735 H -2.482299 1.305362 -0.129007 H -1.509285 1.114755 1.326575 H -0.572082 2.592218 -1.203597 H 0.337565 2.459820 0.300238 H -1.163894 3.375624 0.261057 H 2.634511 -0.357932 0.677344 Rotational constants (GHz): 1.8492900 1.4514700 0.9660800 Vibrational harmonic frequencies (cm-1): 43.7364 80.4243 89.6065 155.5295 182.5002 225.2846 256.0535 269.0079 367.9256 383.4957 409.8620 472.6000 545.0608 704.6386 772.5059 832.1766 930.1040 978.7721 1012.9405 1048.0234 1070.6355 1130.0662 1186.3064 1236.7547 1271.3100 1283.8663 1321.3685 1381.7898 1414.6968 1427.1994 1493.7541 1506.6379 1510.4074 1516.6994 1866.7803 3068.1888 3083.6997 3114.6466 3125.2750 3143.5061 3153.6465 3612.2214 Zero-point correction (Hartree): 0.120013 butyl2OO1OOOH.ccmct ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.81698001 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.73229595 T1 diagnostic: 0.021642 E(MP2/Aug-CC-pVTZ) (Hartree): -531.69356656 E(MP3/Aug-CC-pVTZ) (Hartree): -531.71361797 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.69656173 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.71539374 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.85447847 E(UHF/Aug-CC-pVTZ) (Hartree): -529.84955889 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54226633 Electronic state : 2-A Cartesian coordinates (Angs): C -0.871505 0.060167 0.154895 C 0.578608 0.004236 -0.279617 O -1.306524 0.597957 1.131453 O -1.626972 -0.650611 -0.692976 O -2.968142 -0.726919 -0.261331 O 1.226086 1.215256 0.141391 C 1.295465 -1.155780 0.391705 H 0.637965 -0.049533 -1.366629 O 0.748474 2.247213 -0.486851 C 2.738724 -1.282705 -0.077567 H 1.245213 -1.001428 1.470823 H 0.735261 -2.063977 0.165754 H 3.303916 -0.380795 0.149526 H 2.782909 -1.451571 -1.153656 H 3.225473 -2.121615 0.415648 H -2.961862 -0.149743 0.528549 Rotational constants (GHz): 2.3574400 1.1224600 0.8715900 Vibrational harmonic frequencies (cm-1): 35.2239 89.7746 91.3803 123.1669 195.7742 226.2807 254.3498 270.5171 332.5761 385.7238 413.9578 492.3078 544.7586 731.3091 765.6197 804.3137 929.5431 977.3628 994.5119 1048.4897 1077.0858 1136.7914 1181.6189 1231.9982 1273.9443 1290.2758 1329.8170 1384.7391 1401.8452 1420.4477 1484.4633 1503.1448 1510.8414 1516.4964 1870.6875 3071.7568 3077.6930 3109.3163 3121.8963 3145.1503 3156.0634 3613.4370 Zero-point correction (Hartree): 0.119869 butyl2OO1OOOH.ccpcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54025128 Electronic state : 2-A Cartesian coordinates (Angs): C -0.640849 -0.312734 -0.072824 C 0.675817 0.038585 0.596107 O -0.779683 -0.810585 -1.152914 O -1.670583 0.045547 0.706110 O -2.910849 -0.202081 0.081454 O 1.449281 -1.174503 0.734068 C 1.402277 1.118217 -0.184559 H 0.484787 0.339931 1.624675 O 2.013542 -1.546158 -0.375413 C 0.597367 2.412322 -0.212742 H 2.370835 1.271135 0.292128 H 1.579625 0.748355 -1.192312 H 0.384726 2.772567 0.794046 H -0.354097 2.277882 -0.728839 H 1.150076 3.187432 -0.738860 H -2.637280 -0.633408 -0.753168 Rotational constants (GHz): 2.1591700 1.2756600 0.9601700 Vibrational harmonic frequencies (cm-1): 18.9138 81.2435 101.4588 149.7053 197.5220 222.3691 258.1877 308.4517 340.2654 378.8371 404.3716 431.9970 610.9803 720.1114 799.1985 840.2763 901.4421 971.9984 993.9583 1037.6964 1065.8450 1125.3336 1170.4475 1221.6701 1236.0529 1287.8104 1338.8301 1382.5960 1417.9893 1425.8050 1494.5932 1508.2736 1510.2669 1512.4836 1866.1164 3065.4075 3090.4078 3123.9055 3130.1334 3149.8124 3155.5795 3606.2563 Zero-point correction (Hartree): 0.119956 butyl2OO1OOOH.ccpct ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54123141 Electronic state : 2-A Cartesian coordinates (Angs): C 0.951163 0.223674 0.147275 C -0.491418 -0.067290 0.524625 O 1.433979 1.287488 -0.107628 O 1.656677 -0.918285 0.149696 O 3.012775 -0.695284 -0.172801 O -1.197419 1.182659 0.591007 C -1.158645 -1.068619 -0.407976 H -0.507962 -0.428282 1.554347 O -1.410451 1.681304 -0.590146 C -2.613641 -1.309846 -0.031435 H -1.078572 -0.699042 -1.429528 H -0.583534 -1.992170 -0.348497 H -3.199551 -0.397538 -0.127163 H -2.699085 -1.663312 0.996737 H -3.051502 -2.062465 -0.683870 H 3.030955 0.272237 -0.317977 Rotational constants (GHz): 2.7321200 1.1205700 0.8593900 Vibrational harmonic frequencies (cm-1): 16.0147 78.0460 123.2775 134.9530 190.7956 233.4488 264.1798 316.1126 355.2612 377.5758 405.7214 431.1492 636.6412 672.3310 768.4394 844.0090 895.4658 976.6430 991.2471 1046.4777 1073.8310 1127.5743 1160.9941 1227.3536 1254.8355 1300.8177 1325.9887 1388.3541 1399.2930 1422.1521 1483.5846 1502.1265 1510.4712 1511.0492 1869.0308 3070.4541 3093.7636 3103.8581 3130.8044 3147.3671 3156.3962 3604.7191 Zero-point correction (Hartree): 0.119883 butyl2OO1OOOH.ccplm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53941710 Electronic state : 2-A Cartesian coordinates (Angs): C -0.761805 -0.403357 0.202512 C 0.592197 -0.145169 0.846296 O -1.173222 -1.447167 -0.210979 O -1.504459 0.714667 0.223726 O -2.804557 0.484455 -0.273019 O 1.502080 -1.181824 0.449283 C 1.170991 1.247161 0.629241 H 0.458387 -0.321730 1.915791 O 1.583869 -1.288650 -0.845514 C 1.411104 1.641127 -0.822526 H 0.480026 1.947960 1.098891 H 2.101732 1.292412 1.195951 H 0.502007 1.544592 -1.415293 H 2.181014 1.026121 -1.282229 H 1.733414 2.680145 -0.867442 H -2.761189 -0.459913 -0.526786 Rotational constants (GHz): 2.3718500 1.3176900 1.0190600 Vibrational harmonic frequencies (cm-1): 30.5988 98.2822 150.2647 158.8373 195.2863 241.5459 266.8036 306.9788 355.6509 402.4037 410.2781 512.5424 590.9866 633.3429 795.0801 863.3062 875.1459 972.2457 981.7258 1042.3788 1085.2826 1128.2001 1140.4034 1231.0520 1273.6327 1300.5084 1326.1266 1387.0148 1408.2991 1428.8788 1481.9822 1501.3911 1508.3019 1514.7800 1868.5218 3076.2826 3079.9782 3094.3618 3118.9693 3145.6201 3159.7335 3600.6894 Zero-point correction (Hartree): 0.120159 butyl2OO1OOOH.cctcm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54156812 Electronic state : 2-A Cartesian coordinates (Angs): C 0.779585 -0.408993 0.079413 C -0.590699 -0.235610 -0.535159 O 1.043586 -0.857661 1.156931 O 1.708951 0.061133 -0.766698 O 3.006259 -0.023155 -0.217364 O -1.489568 -0.983336 0.309295 C -0.999990 1.231640 -0.597716 H -0.611836 -0.693215 -1.523781 O -2.646572 -1.111516 -0.263140 C -0.891581 1.935700 0.748269 H -0.370571 1.716678 -1.343901 H -2.024031 1.248609 -0.970217 H 0.143021 1.981643 1.090738 H -1.475574 1.418483 1.508399 H -1.261170 2.955863 0.670518 H 2.835011 -0.448205 0.647217 Rotational constants (GHz): 2.6559900 1.0889000 0.9387600 Vibrational harmonic frequencies (cm-1): 32.3977 73.7881 89.2730 150.2321 186.6619 221.9272 230.5168 316.5081 359.9941 398.0503 403.9326 454.8067 558.4611 716.5971 767.6074 843.1956 885.7179 966.6983 988.7202 1043.2167 1095.3655 1107.0831 1152.2463 1239.9252 1287.2752 1294.8681 1306.8483 1370.9392 1412.0305 1428.1593 1482.6328 1502.6002 1507.0494 1512.9642 1869.7254 3069.0513 3088.8052 3117.9800 3125.4128 3144.2276 3154.4727 3606.4970 Zero-point correction (Hartree): 0.119751 butyl2OO1OOOH.cctcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54161476 Electronic state : 2-A Cartesian coordinates (Angs): C 0.719729 -0.348809 0.191155 C -0.690354 -0.080335 -0.284383 O 1.046430 -0.622704 1.310970 O 1.593469 -0.191632 -0.810514 O 2.925054 -0.345702 -0.371828 O -1.460382 -1.225814 0.145597 C -1.231862 1.191140 0.348100 H -0.726965 -0.045130 -1.372161 O -2.621817 -1.235409 -0.431116 C -0.427986 2.416051 -0.069280 H -2.272083 1.279744 0.036482 H -1.211902 1.060329 1.430687 H -0.411208 2.526092 -1.153719 H 0.604105 2.354756 0.277900 H -0.866168 3.316832 0.354605 H 2.805030 -0.590823 0.567781 Rotational constants (GHz): 2.2638700 1.1475800 0.9039400 Vibrational harmonic frequencies (cm-1): 36.5931 86.4096 96.1701 142.2152 188.5204 227.4588 253.8214 290.5671 367.8011 390.7413 408.7629 433.7422 542.6074 739.1028 768.8400 843.9768 905.1538 973.0058 1021.3450 1054.8611 1076.8446 1123.2911 1152.0097 1231.4932 1277.9175 1291.1491 1319.7468 1374.4293 1420.8197 1426.8876 1492.9134 1505.6065 1508.2650 1518.8459 1865.4583 3066.3429 3084.0025 3120.1318 3127.8035 3145.0797 3151.9490 3609.8296 Zero-point correction (Hartree): 0.119974 butyl2OO1OOOH.cctct ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54079719 Electronic state : 2-A Cartesian coordinates (Angs): C 1.003255 -0.180687 0.156737 C -0.445243 -0.037426 -0.246795 O 1.419913 -0.669953 1.167210 O 1.793445 0.383508 -0.766991 O 3.148273 0.372908 -0.372951 O -1.117042 -1.221347 0.229183 C -1.046878 1.202287 0.405747 H -0.545771 -0.016540 -1.330570 O -2.066755 -1.580826 -0.580446 C -2.507478 1.403708 0.029084 H -0.930461 1.101766 1.486085 H -0.446193 2.057673 0.090317 H -3.119665 0.568574 0.364594 H -2.624456 1.493653 -1.050686 H -2.890056 2.311766 0.491267 H 3.111985 -0.118513 0.472318 Rotational constants (GHz): 2.8425300 0.9747100 0.8429300 Vibrational harmonic frequencies (cm-1): 31.8146 79.5534 98.0735 131.6619 175.1962 238.4181 261.4457 312.7312 345.8406 385.0178 421.8846 456.5752 496.2039 750.9010 781.9639 825.5652 911.8565 970.9198 1007.1547 1052.4054 1078.5462 1123.8767 1152.7283 1223.4986 1281.0319 1301.8492 1332.1762 1380.3962 1405.5266 1424.2071 1482.6602 1500.2184 1508.3190 1512.6005 1867.6027 3070.0968 3074.5242 3110.7422 3133.3957 3146.6501 3153.5065 3609.2812 Zero-point correction (Hartree): 0.119851 butyl2OO1OOOH.cmpcm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54033468 Electronic state : 2-A Cartesian coordinates (Angs): C 0.703141 -0.413647 0.218866 C -0.550630 0.167100 0.857601 O 0.817585 -1.532744 -0.198421 O 1.712020 0.458750 0.254412 O 2.893775 -0.080862 -0.295046 O -0.768817 1.515235 0.397024 C -1.777754 -0.704684 0.650347 H -0.345144 0.287840 1.922649 O -0.616225 1.613415 -0.891528 C -2.260625 -0.809975 -0.790537 H -1.521618 -1.692780 1.034837 H -2.567524 -0.305257 1.287278 H -1.474813 -1.182550 -1.444342 H -2.594190 0.154167 -1.169450 H -3.101618 -1.499651 -0.840099 H 2.613414 -0.984883 -0.540071 Rotational constants (GHz): 2.6028400 1.2591800 1.0248300 Vibrational harmonic frequencies (cm-1): 42.6268 112.4885 123.6942 171.8542 184.4939 242.8650 253.2479 303.9508 339.4754 391.4210 401.2443 538.2845 588.6610 627.1744 789.3377 866.3939 882.1901 953.7008 982.2821 1041.8748 1085.6630 1125.8936 1139.7584 1237.5622 1269.5746 1303.9962 1348.4459 1385.5141 1408.5978 1424.8813 1476.8743 1504.2994 1505.0595 1508.2996 1852.6376 3078.0909 3080.3769 3101.7844 3119.7477 3148.0868 3160.4186 3619.3121 Zero-point correction (Hartree): 0.120110 butyl2OO1OOOH.cmpcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54095936 Electronic state : 2-A Cartesian coordinates (Angs): C -0.574284 -0.377525 0.035576 C 0.652931 0.320669 -0.537769 O -0.591320 -1.141884 0.958482 O -1.667769 -0.034716 -0.650546 O -2.829070 -0.645321 -0.132858 O 0.453986 1.749495 -0.431827 C 1.934115 -0.098525 0.151801 H 0.692640 0.143450 -1.613253 O 0.115420 2.089372 0.775272 C 2.336305 -1.524276 -0.206001 H 2.707425 0.604748 -0.158543 H 1.794027 0.010080 1.226879 H 2.479653 -1.632837 -1.281824 H 1.581751 -2.238545 0.117533 H 3.273885 -1.783206 0.281591 H -2.473770 -1.161314 0.617790 Rotational constants (GHz): 2.1597800 1.3208600 0.9592400 Vibrational harmonic frequencies (cm-1): 42.0280 83.8366 122.0563 138.2257 188.6581 225.2374 241.5916 290.3433 372.8391 383.7000 394.2791 477.8143 591.1039 632.3799 785.3901 873.9219 901.5409 965.9997 994.7481 1037.3842 1078.0412 1123.2778 1171.7975 1235.9522 1253.6332 1297.6151 1337.1424 1390.1205 1409.2975 1420.2197 1490.2231 1505.4169 1509.7174 1515.3504 1859.6036 3069.7225 3085.0197 3108.0764 3129.4968 3145.5215 3157.6341 3618.6383 Zero-point correction (Hartree): 0.119956 butyl2OO1OOOH.cmpct ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54158602 Electronic state : 2-A Cartesian coordinates (Angs): C -0.845220 -0.480933 -0.076699 C 0.563665 -0.090979 -0.495950 O -1.145693 -1.525548 0.432093 O -1.737150 0.456840 -0.399365 O -3.049313 0.071650 -0.053676 O 0.740898 1.336617 -0.381961 C 1.617763 -0.851307 0.283645 H 0.654786 -0.273485 -1.569002 O 0.570366 1.732581 0.843678 C 3.025317 -0.518878 -0.190414 H 1.491896 -0.615579 1.340386 H 1.402047 -1.912522 0.166258 H 3.246325 0.538793 -0.055828 H 3.151514 -0.759519 -1.246689 H 3.759234 -1.090601 0.373657 H -2.907819 -0.811629 0.341576 Rotational constants (GHz): 3.0001400 1.0919800 0.8842100 Vibrational harmonic frequencies (cm-1): 24.7335 79.9167 108.8673 156.2435 180.0629 233.2511 276.5114 305.4013 347.3755 393.7077 405.4317 477.1756 604.4479 648.1292 767.5766 864.3460 892.1594 962.0982 986.2297 1057.8256 1075.1358 1123.0060 1165.6424 1237.0198 1264.9045 1306.4805 1334.3571 1385.9844 1397.8597 1422.9310 1482.0186 1504.7577 1510.8066 1520.6616 1849.8442 3069.2785 3090.1746 3097.9494 3129.1006 3146.3318 3154.2392 3617.4756 Zero-point correction (Hartree): 0.119962 butyl2OO1OOOH.cmtcm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54164820 Electronic state : 2-A Cartesian coordinates (Angs): C 0.850946 0.020234 -0.479482 C -0.644597 -0.130019 -0.638325 O 1.516945 0.734580 -1.179851 O 1.354479 -0.688357 0.530221 O 2.745193 -0.488370 0.660728 O -1.110249 -1.160231 0.257650 C -1.345077 1.192876 -0.354809 H -0.838674 -0.468965 -1.655642 O -2.316956 -1.520787 -0.056128 C -1.062918 1.720552 1.045707 H -1.012982 1.901332 -1.113539 H -2.410531 1.020146 -0.504072 H -0.003140 1.942468 1.179346 H -1.356421 0.996270 1.804306 H -1.617873 2.639556 1.221433 H 2.934190 0.132658 -0.071335 Rotational constants (GHz): 2.3527000 1.1767300 0.9912200 Vibrational harmonic frequencies (cm-1): 34.2544 75.4385 97.7833 158.8489 174.0503 226.1529 243.0073 319.6301 369.2841 407.7671 420.4648 457.9718 560.2210 695.3285 765.6750 841.3824 884.4157 955.3281 996.7314 1040.0415 1096.1033 1109.2246 1149.8616 1284.6234 1286.3472 1301.3343 1323.8622 1367.1816 1387.8547 1425.6748 1480.3294 1503.9864 1507.6339 1516.1297 1842.9667 3068.1394 3089.6284 3116.9783 3126.1381 3144.3211 3153.8835 3607.8375 Zero-point correction (Hartree): 0.119863 butyl2OO1OOOH.cmtcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54161480 Electronic state : 2-A Cartesian coordinates (Angs): C 0.719752 -0.348815 0.191034 C -0.690316 -0.080368 -0.284734 O 1.046231 -0.622848 1.310836 O 1.593644 -0.191410 -0.810441 O 2.925105 -0.345692 -0.371553 O -1.460112 -1.226189 0.144772 C -1.231901 1.190947 0.348019 H -0.726706 -0.044824 -1.372525 O -2.622314 -1.234752 -0.430382 C -0.427831 2.415916 -0.068996 H -2.272050 1.279758 0.036238 H -1.212067 1.059938 1.430591 H -0.411373 2.526451 -1.153395 H 0.604356 2.354198 0.277857 H -0.865729 3.316566 0.355489 H 2.804915 -0.591042 0.567950 Rotational constants (GHz): 2.2643700 1.1475500 0.9039200 Vibrational harmonic frequencies (cm-1): 36.4199 86.4437 96.1094 142.2171 188.6598 227.4480 253.9395 290.4436 367.8212 390.6604 408.6352 433.5770 542.7018 739.1074 768.7938 843.9633 905.1555 973.0174 1021.3272 1054.8663 1076.8103 1123.2687 1151.9990 1231.5321 1277.9198 1291.1235 1319.7082 1374.4043 1420.8084 1426.8692 1492.9166 1505.6191 1508.2603 1518.8635 1865.6803 3066.2519 3083.9757 3120.0742 3127.6776 3145.0535 3151.8542 3610.1390 Zero-point correction (Hartree): 0.119973 butyl2OO1OOOH.cmtct ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54071134 Electronic state : 2-A Cartesian coordinates (Angs): C 0.987167 -0.361052 0.234467 C -0.493655 -0.059753 0.317636 O 1.473808 -1.391516 0.616076 O 1.700423 0.627925 -0.302588 O 3.072459 0.304781 -0.359587 O -0.761572 1.226021 -0.269464 C -1.303962 -1.135742 -0.393079 H -0.762727 0.005550 1.372787 O -1.621559 1.902125 0.431894 C -2.801300 -0.928433 -0.221435 H -1.029008 -1.129399 -1.449566 H -0.989132 -2.094486 0.018731 H -3.119993 0.024465 -0.640790 H -3.077714 -0.940140 0.832941 H -3.350253 -1.720903 -0.726373 H 3.090849 -0.589888 0.036087 Rotational constants (GHz): 2.7907500 1.0553500 0.8249600 Vibrational harmonic frequencies (cm-1): 21.2963 65.3923 95.2309 148.1800 180.6555 245.1094 246.2528 330.8458 378.7512 389.1333 427.5648 470.8530 483.7615 691.8837 780.3652 826.3182 912.7289 963.2850 997.0648 1061.4253 1091.4022 1133.3929 1151.6558 1275.7708 1289.8639 1308.5162 1329.2497 1362.0769 1385.6050 1424.4396 1483.2789 1500.0788 1509.2988 1514.6567 1842.2670 3071.0795 3076.2045 3106.3852 3123.8858 3145.4543 3152.5898 3607.8155 Zero-point correction (Hartree): 0.119834 butyl2OO1OOOH.cpmcm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54227438 Electronic state : 2-A Cartesian coordinates (Angs): C 0.669589 -0.168811 0.503436 C -0.789730 0.218290 0.632089 O 1.238996 -0.865596 1.299962 O 1.242335 0.290983 -0.607834 O 2.580858 -0.140478 -0.717942 O -1.156615 1.235088 -0.314122 C -1.680371 -0.991016 0.387517 H -0.927514 0.628719 1.631433 O -0.635219 2.384194 -0.001051 C -1.456257 -1.632242 -0.976862 H -1.478808 -1.703090 1.187534 H -2.712548 -0.657891 0.496234 H -0.444021 -2.028833 -1.065037 H -1.608239 -0.912333 -1.779395 H -2.149496 -2.457848 -1.123051 H 2.698398 -0.659578 0.103097 Rotational constants (GHz): 1.9345000 1.4219500 1.0763800 Vibrational harmonic frequencies (cm-1): 50.7402 87.6231 102.9125 141.4984 201.7980 223.5548 245.3217 313.3455 349.7341 397.7645 423.4456 532.3547 577.2117 656.6693 761.1891 822.6488 917.4583 949.0347 990.6613 1041.3617 1093.3795 1117.0004 1169.1085 1274.2716 1287.9634 1313.7277 1339.7857 1361.6290 1380.1530 1425.9668 1481.0391 1504.7864 1507.9161 1516.9895 1843.4196 3070.5813 3087.1883 3123.3382 3125.3837 3144.4274 3155.7112 3608.1229 Zero-point correction (Hartree): 0.120101 butyl2OO1OOOH.cpmcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54152210 Electronic state : 2-A Cartesian coordinates (Angs): C 0.525908 -0.310183 0.382249 C -0.765156 0.477667 0.281534 O 0.814838 -1.036089 1.293399 O 1.282942 -0.164426 -0.707236 O 2.454590 -0.947074 -0.639011 O -0.532019 1.764639 -0.318866 C -1.795620 -0.235788 -0.578095 H -1.116793 0.636558 1.300380 O 0.308950 2.465073 0.381777 C -2.145770 -1.616663 -0.037366 H -2.680188 0.400413 -0.609806 H -1.404689 -0.303170 -1.594038 H -2.500820 -1.557509 0.991387 H -1.284406 -2.283329 -0.053102 H -2.929912 -2.066590 -0.642078 H 2.366227 -1.373552 0.236831 Rotational constants (GHz): 1.7693100 1.5069400 1.0009400 Vibrational harmonic frequencies (cm-1): 32.7799 84.9115 88.8283 149.1936 192.3140 215.1918 237.5465 271.6228 377.0766 398.6816 412.3008 489.1982 569.5660 665.9953 756.8049 828.0655 924.8682 956.8416 1032.1823 1034.9953 1082.0589 1127.7304 1180.1186 1269.5103 1274.0634 1307.0595 1348.3572 1361.7760 1383.2896 1427.8323 1496.6621 1507.0669 1510.4521 1519.5850 1852.6949 3072.0595 3081.7347 3115.4628 3127.8459 3145.7856 3154.1502 3612.5914 Zero-point correction (Hartree): 0.120007 butyl2OO1OOOH.cpmct ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54191982 Electronic state : 2-A Cartesian coordinates (Angs): C 0.830204 -0.395596 0.333103 C -0.632828 -0.005425 0.364042 O 1.304302 -1.255321 1.025211 O 1.524676 0.268262 -0.590452 O 2.867103 -0.161630 -0.639768 O -0.848302 1.276618 -0.247489 C -1.471080 -1.023861 -0.392057 H -0.927212 0.067465 1.411009 O -0.365176 2.236879 0.483456 C -2.962385 -0.753135 -0.246483 H -1.170832 -1.000401 -1.441334 H -1.214495 -2.008253 -0.000483 H -3.221858 0.229627 -0.635647 H -3.262515 -0.795917 0.800691 H -3.537952 -1.497433 -0.792998 H 2.890577 -0.845452 0.059466 Rotational constants (GHz): 2.4386000 1.1375800 0.8996700 Vibrational harmonic frequencies (cm-1): 32.2877 90.5081 94.5489 131.9317 198.3225 238.8786 247.0958 284.4958 334.5370 387.7274 411.4388 504.0397 569.7056 688.8769 766.1503 795.0804 925.2842 957.9130 990.8391 1062.3371 1085.5013 1136.3407 1177.4112 1272.5161 1283.7206 1307.2552 1340.8350 1357.4141 1391.0680 1419.9457 1484.4667 1503.3227 1510.8996 1513.2813 1846.1490 3071.0541 3077.4101 3112.6942 3124.0849 3144.8841 3155.3468 3606.9531 Zero-point correction (Hartree): 0.119910 butyl2OO1OOOH.cppcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53937967 Electronic state : 2-A Cartesian coordinates (Angs): C -0.711953 -0.146678 0.431606 C 0.804698 -0.265513 0.525696 O -1.484283 -0.729490 1.139546 O -1.100996 0.685444 -0.537658 O -2.504658 0.795242 -0.599345 O 1.135123 -1.636021 0.197181 C 1.621728 0.694190 -0.316552 H 1.058542 -0.186767 1.583267 O 0.654247 -1.971830 -0.961389 C 1.549649 2.125488 0.203593 H 2.651274 0.335847 -0.284818 H 1.285065 0.631413 -1.350473 H 1.901530 2.184790 1.234145 H 0.534002 2.514856 0.163938 H 2.179298 2.775649 -0.400211 H -2.789904 0.152525 0.081408 Rotational constants (GHz): 1.8790500 1.4649500 1.0230000 Vibrational harmonic frequencies (cm-1): 38.9370 82.4308 116.6747 136.8641 187.9650 234.6518 249.5352 293.3759 367.1568 387.0450 421.7691 502.8795 571.3191 630.4664 788.8829 873.3178 898.2472 968.0779 991.3036 1033.9715 1079.0694 1117.9576 1174.8822 1237.2986 1272.5287 1314.5311 1343.3456 1380.8279 1397.2526 1420.4477 1495.7415 1507.0298 1514.8172 1519.5076 1857.7645 3070.8771 3085.6111 3112.0522 3130.3490 3146.3677 3156.3104 3604.3866 Zero-point correction (Hartree): 0.120091 butyl2OO1OOOH.cptcp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.54062056 Electronic state : 2-A Cartesian coordinates (Angs): C -0.784529 -0.063428 0.428569 C 0.726593 -0.067104 0.360410 O -1.432388 0.416637 1.318166 O -1.329479 -0.603507 -0.663773 O -2.738856 -0.553558 -0.626867 O 1.139533 -1.382125 -0.075228 C 1.248527 0.993548 -0.598474 H 1.100229 0.082400 1.372015 O 2.404398 -1.559287 0.151727 C 0.823350 2.397409 -0.187581 H 2.334201 0.900069 -0.599670 H 0.890723 0.753490 -1.600402 H 1.150290 2.625628 0.826887 H -0.259534 2.516014 -0.223015 H 1.261848 3.132919 -0.858364 H -2.907078 -0.118337 0.232811 Rotational constants (GHz): 2.0742200 1.2303700 0.9329900 Vibrational harmonic frequencies (cm-1): 22.2645 83.4639 92.6933 134.2943 173.9828 222.4782 242.1526 302.5447 358.4176 391.3439 407.2104 445.8848 537.7904 721.7053 757.5992 834.8329 899.2734 958.2799 1030.4074 1041.9988 1086.1785 1120.9199 1148.2664 1267.6350 1283.3283 1315.6797 1336.6569 1367.7570 1381.4867 1425.5501 1494.8421 1505.3734 1507.5839 1510.8097 1852.4745 3069.7282 3082.8499 3121.8209 3132.8542 3146.3223 3152.2794 3610.4022 Zero-point correction (Hartree): 0.119785 butyl2OO1OOOH.tcmlm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53361547 Electronic state : 2-A Cartesian coordinates (Angs): C 0.502209 -0.520963 0.563995 C -0.345937 -0.009206 -0.589932 O 0.091984 -0.892268 1.612401 O 1.861509 -0.470815 0.402858 O 2.236332 -0.065249 -0.906203 O -1.701441 -0.418331 -0.345697 C -0.338446 1.513760 -0.657931 H -0.033680 -0.458843 -1.528240 O -1.839771 -1.701568 -0.490337 C -0.691206 2.176935 0.668740 H 0.647835 1.825735 -0.997966 H -1.053849 1.796320 -1.430835 H 0.060264 1.966186 1.429878 H -1.651564 1.823773 1.040846 H -0.747643 3.256378 0.543409 H 2.830020 -0.786852 -1.150497 Rotational constants (GHz): 1.8806400 1.4320000 1.1522800 Vibrational harmonic frequencies (cm-1): 66.5310 95.0960 108.9571 140.5514 178.5182 205.8389 229.4783 252.3120 302.2098 334.9220 422.6126 539.5343 576.8972 621.7953 721.4003 777.8431 861.3638 933.5309 986.6340 1063.1298 1088.7798 1116.2806 1161.0996 1200.9236 1277.1934 1292.6951 1321.6983 1368.8140 1392.9403 1428.4257 1443.1351 1486.3320 1505.2771 1507.4842 1917.7603 3072.0220 3088.1390 3130.5514 3146.6664 3148.5346 3155.3517 3823.1165 Zero-point correction (Hartree): 0.119586 butyl2OO1OOOH.tcmlp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53229122 Electronic state : 2-A Cartesian coordinates (Angs): C -0.054730 -0.708137 0.578932 C -0.359364 0.477011 -0.328922 O -0.581606 -0.896555 1.625388 O 0.934296 -1.579432 0.212842 O 1.519482 -1.263039 -1.039979 O -1.771857 0.738347 -0.227682 C 0.355047 1.722632 0.170871 H -0.141537 0.261474 -1.369442 O -2.464543 -0.235941 -0.733739 C 1.872606 1.598402 0.106510 H 0.011580 2.559454 -0.437251 H 0.024702 1.902058 1.194970 H 2.212035 1.421890 -0.913012 H 2.234391 0.776189 0.724561 H 2.335411 2.514316 0.467431 H 1.355889 -2.081877 -1.526239 Rotational constants (GHz): 1.8836700 1.4465500 1.1178400 Vibrational harmonic frequencies (cm-1): 58.1281 89.0878 107.3379 143.9814 188.1790 210.8861 228.7175 272.2958 283.4401 334.1358 421.6505 513.1636 563.6951 624.7633 735.3957 771.9649 864.9409 949.9926 1031.3277 1061.3348 1076.7912 1130.9626 1168.5022 1195.6343 1276.7735 1279.5668 1327.5130 1376.0309 1395.9369 1428.9037 1441.9352 1496.6659 1511.5407 1512.5554 1912.1293 3071.8236 3079.5396 3119.6734 3143.9423 3154.3226 3170.9501 3817.1887 Zero-point correction (Hartree): 0.119702 butyl2OO1OOOH.tcmlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53362941 Electronic state : 2-A Cartesian coordinates (Angs): C -1.031610 0.392293 0.356917 C 0.352639 0.052544 -0.170246 O -1.297830 1.312247 1.055526 O -2.041204 -0.482763 0.054623 O -1.606187 -1.534397 -0.795790 O 1.163071 1.232542 -0.051645 C 1.006295 -1.030211 0.676072 H 0.316089 -0.215653 -1.223057 O 0.829394 2.124800 -0.934251 C 2.349108 -1.463851 0.104176 H 1.121160 -0.633708 1.686526 H 0.320577 -1.874838 0.732626 H 3.034266 -0.620755 0.034430 H 2.224674 -1.886648 -0.893044 H 2.806776 -2.221677 0.737048 H -2.260082 -1.470814 -1.503743 Rotational constants (GHz): 1.8272300 1.4513100 0.9929500 Vibrational harmonic frequencies (cm-1): 62.6475 89.9741 96.8011 142.8783 183.3184 202.2986 247.4438 257.9991 279.7459 337.4280 392.6189 528.6543 581.2149 625.1423 708.4998 767.0957 877.4644 958.3895 985.7622 1069.5894 1080.9590 1134.6590 1165.5442 1201.8868 1278.5237 1285.5032 1328.6892 1376.3411 1392.4995 1418.2362 1441.5129 1483.1752 1502.8438 1509.9188 1918.9425 3069.7679 3080.8766 3124.6170 3141.4728 3146.9461 3153.9317 3822.5502 Zero-point correction (Hartree): 0.119500 butyl2OO1OOOH.tcphm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53026509 Electronic state : 2-A Cartesian coordinates (Angs): C 0.505648 -0.838851 0.248423 C -0.297029 -0.025167 -0.760775 O 0.058727 -1.614324 1.024887 O 1.861631 -0.651118 0.254791 O 2.272096 0.275748 -0.739711 O -1.579795 -0.666561 -0.880883 C -0.412756 1.458402 -0.387744 H 0.138350 -0.147656 -1.749875 O -2.384572 -0.363405 0.092485 C -0.289717 1.758164 1.101842 H 0.349783 1.997969 -0.945308 H -1.381960 1.790863 -0.758548 H 0.695170 1.482108 1.484440 H -1.037243 1.210679 1.671469 H -0.425557 2.822981 1.282522 H 2.799893 0.885034 -0.207723 Rotational constants (GHz): 2.2610900 1.3959700 1.1560800 Vibrational harmonic frequencies (cm-1): 58.9977 117.7889 122.7193 151.7490 164.8995 207.0002 224.6206 258.9405 301.3752 358.9069 406.0825 517.1139 570.8584 678.2955 721.1288 770.2645 879.8684 914.3266 985.9311 1066.0074 1085.0775 1124.0708 1138.1917 1190.2195 1244.9604 1295.6244 1329.0631 1374.3483 1406.5142 1420.6263 1440.6001 1484.0470 1504.8733 1511.6931 1918.4661 3063.0821 3095.1397 3126.1510 3138.2223 3142.9562 3162.7220 3822.7864 Zero-point correction (Hartree): 0.119595 butyl2OO1OOOH.tcpht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53160322 Electronic state : 2-A Cartesian coordinates (Angs): C -1.005913 -0.658326 -0.113377 C 0.225319 0.067041 0.408709 O -1.032105 -1.772572 -0.517657 O -2.177612 0.046955 -0.143059 O -2.038795 1.335121 0.447566 O 1.153767 -0.933505 0.868945 C 0.824466 0.974804 -0.657829 H -0.016425 0.623586 1.311405 O 1.811408 -1.500170 -0.097532 C 2.070869 1.691787 -0.157162 H 1.051133 0.369614 -1.533946 H 0.054939 1.692891 -0.938556 H 2.852222 0.979491 0.101404 H 1.848500 2.291915 0.725716 H 2.460590 2.354896 -0.927143 H -2.672705 1.829148 -0.087029 Rotational constants (GHz): 2.1864400 1.3808900 0.9553000 Vibrational harmonic frequencies (cm-1): 63.2041 72.6955 93.2724 127.2587 138.6676 196.7200 218.2374 257.9705 308.4895 317.8429 374.6374 501.0476 596.8035 671.8848 708.5224 777.5022 882.7011 932.8650 979.1360 1066.5887 1072.0383 1122.7700 1152.5989 1186.0166 1240.5787 1299.4169 1323.1317 1386.0927 1406.2768 1419.6526 1448.2713 1481.6898 1502.4412 1510.1483 1916.4559 3069.9067 3098.3577 3130.1162 3139.3448 3149.1541 3156.3026 3837.0305 Zero-point correction (Hartree): 0.119225 butyl2OO1OOOH.tcplm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53048042 Electronic state : 2-A Cartesian coordinates (Angs): C 0.526100 -0.812946 0.267574 C -0.282490 -0.032697 -0.760301 O 0.090929 -1.593720 1.045688 O 1.870256 -0.557001 0.320024 O 2.271043 0.387802 -0.663484 O -1.543031 -0.712207 -0.902805 C -0.437927 1.448866 -0.393900 H 0.172130 -0.144738 -1.741658 O -2.380369 -0.427029 0.048264 C -0.393265 1.753128 1.099493 H 0.350604 1.995182 -0.906885 H -1.389158 1.767483 -0.819970 H 0.582613 1.507916 1.521250 H -1.152773 1.190110 1.636769 H -0.564366 2.815156 1.266243 H 3.055820 -0.051967 -1.014437 Rotational constants (GHz): 2.2683100 1.3859000 1.1565400 Vibrational harmonic frequencies (cm-1): 57.4898 110.3387 122.2215 154.9370 191.7765 210.2408 221.8658 258.7703 300.0287 353.7338 403.4881 515.4941 569.3717 674.2968 720.8912 771.0630 878.7592 912.5245 986.0954 1063.8018 1086.0883 1124.3481 1140.9637 1185.5159 1243.7367 1292.1164 1329.9617 1374.4310 1400.4255 1421.6832 1444.2962 1480.1207 1509.0758 1510.9877 1917.8382 3070.5002 3094.1742 3132.0231 3140.5056 3144.8691 3165.9011 3828.7617 Zero-point correction (Hartree): 0.119639 butyl2OO1OOOH.tcplp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52949751 Electronic state : 2-A Cartesian coordinates (Angs): C -0.278504 -0.884756 -0.327761 C 0.391919 0.182850 0.529493 O 0.283435 -1.552602 -1.130893 O -1.633768 -1.057237 -0.218321 O -2.219480 -0.251610 0.793962 O 1.677185 -0.337325 0.928335 C 0.507411 1.492522 -0.239709 H -0.130854 0.316790 1.470754 O 2.594021 -0.214195 0.016117 C -0.847828 2.134412 -0.511512 H 1.135114 2.155824 0.356427 H 1.035190 1.293234 -1.170014 H -1.382599 2.346782 0.413146 H -1.482612 1.491924 -1.122051 H -0.709192 3.070436 -1.048614 H -2.714178 -0.921400 1.283683 Rotational constants (GHz): 2.1365000 1.3828300 1.0537000 Vibrational harmonic frequencies (cm-1): 55.7424 96.1677 118.7533 139.7946 190.7025 230.3980 237.8305 268.0847 302.3522 306.3330 369.3995 506.4963 567.0554 681.3452 733.0390 781.4490 872.6845 922.2361 1007.4492 1057.6104 1072.4655 1127.5465 1151.1788 1184.7013 1233.7456 1279.1555 1341.0225 1368.9956 1412.1342 1427.5185 1443.3873 1494.1849 1509.3450 1510.2460 1911.8941 3071.0440 3086.3960 3130.5491 3146.5473 3152.9400 3171.6494 3817.8117 Zero-point correction (Hartree): 0.119580 butyl2OO1OOOH.tcplt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53217298 Electronic state : 2-A Cartesian coordinates (Angs): C -1.005352 -0.661128 -0.102672 C 0.229019 0.059967 0.415743 O -1.048251 -1.786824 -0.470984 O -2.155765 0.076972 -0.208418 O -2.013655 1.383534 0.333927 O 1.162736 -0.941107 0.862001 C 0.815583 0.981006 -0.646987 H -0.007157 0.610252 1.323557 O 1.801958 -1.509989 -0.115666 C 2.063595 1.696405 -0.148237 H 1.038269 0.384385 -1.530102 H 0.041395 1.698297 -0.916702 H 2.849186 0.984532 0.098838 H 1.845482 2.288555 0.741172 H 2.445579 2.367793 -0.914832 H -2.806001 1.428001 0.884116 Rotational constants (GHz): 2.1738500 1.3956700 0.9550200 Vibrational harmonic frequencies (cm-1): 69.7071 89.4689 126.8332 139.1056 188.5214 207.0437 218.9206 258.8020 311.2921 317.3389 373.9844 505.8221 594.7036 672.8293 706.3831 777.3193 882.3624 932.7551 980.8805 1065.8299 1073.4768 1123.4753 1151.1068 1184.2211 1239.8671 1297.9814 1326.2081 1385.7426 1398.5062 1419.2110 1441.6696 1482.7353 1502.2920 1510.0732 1917.6557 3069.2911 3098.1471 3129.8646 3139.5709 3149.3198 3155.7361 3827.2819 Zero-point correction (Hartree): 0.119475 butyl2OO1OOOH.tcthm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53205134 Electronic state : 2-A Cartesian coordinates (Angs): C 0.799894 -0.464514 0.582113 C -0.313014 -0.251926 -0.422489 O 0.653883 -0.764997 1.720929 O 2.077548 -0.249115 0.148461 O 2.124824 0.021105 -1.248472 O -1.448299 -0.952747 0.136624 C -0.647427 1.228277 -0.594209 H -0.084408 -0.719496 -1.376410 O -2.396003 -1.046852 -0.743241 C -0.928903 1.938615 0.723774 H 0.178346 1.697904 -1.126668 H -1.518731 1.264157 -1.248199 H -0.045485 1.967138 1.361909 H -1.721055 1.435649 1.276476 H -1.241869 2.963765 0.536262 H 2.874272 0.629011 -1.272913 Rotational constants (GHz): 2.1324600 1.1992400 1.1433400 Vibrational harmonic frequencies (cm-1): 61.0292 79.7742 112.0664 130.8915 146.9710 195.8219 212.7934 227.0542 297.0393 327.3374 431.5394 499.3413 586.0823 616.7246 733.1541 779.6041 873.9624 919.0536 985.1347 1066.4452 1092.4122 1101.6479 1141.3068 1194.1464 1285.3306 1294.3276 1307.1308 1367.6834 1402.7511 1427.7546 1455.6210 1486.0909 1504.6175 1505.6149 1914.4062 3071.9908 3092.6647 3129.4321 3146.6253 3148.0929 3153.8788 3833.9555 Zero-point correction (Hartree): 0.119238 butyl2OO1OOOH.tctht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53144651 Electronic state : 2-A Cartesian coordinates (Angs): C 1.118524 -0.588744 0.272664 C -0.246014 -0.088775 -0.154580 O 1.324976 -1.555345 0.929553 O 2.196903 0.164849 -0.094933 O 1.815891 1.261844 -0.920063 O -1.121625 -1.232961 -0.084712 C -0.743936 0.984718 0.809793 H -0.250376 0.255791 -1.185113 O -2.004688 -1.206289 -1.036455 C -2.103457 1.536084 0.405569 H -0.783539 0.540281 1.805960 H 0.001405 1.779872 0.834231 H -2.858502 0.752011 0.393575 H -2.063463 1.978874 -0.589560 H -2.422108 2.303294 1.108983 H 2.534224 1.873390 -0.715868 Rotational constants (GHz): 2.1442300 1.2417100 0.9792100 Vibrational harmonic frequencies (cm-1): 63.4239 74.4229 83.9547 98.3191 144.6160 189.0506 194.1787 248.7338 299.6057 328.1544 428.0851 465.7370 561.8050 625.2242 714.2294 776.4885 910.8492 938.1142 992.2369 1070.3990 1079.7470 1121.4578 1140.8756 1191.8924 1280.0697 1302.1825 1323.0678 1378.5225 1390.6199 1421.5209 1454.3333 1480.4899 1499.9719 1507.0902 1914.9402 3070.8842 3077.4908 3119.9308 3143.3441 3150.4775 3153.1208 3837.8733 Zero-point correction (Hartree): 0.119029 butyl2OO1OOOH.tctlm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53272361 Electronic state : 2-A Cartesian coordinates (Angs): C 0.792374 -0.493832 0.567286 C -0.322936 -0.246848 -0.425780 O 0.654784 -0.853478 1.689371 O 2.064904 -0.201626 0.153563 O 2.119070 0.154357 -1.221033 O -1.467248 -0.937086 0.125819 C -0.626566 1.243107 -0.570208 H -0.107777 -0.699780 -1.389568 O -2.412500 -1.016686 -0.758383 C -0.884033 1.933012 0.763503 H 0.207855 1.704998 -1.095896 H -1.500514 1.309489 -1.218293 H 0.006017 1.931565 1.393090 H -1.682861 1.437149 1.313105 H -1.175310 2.968175 0.597810 H 2.827485 -0.428084 -1.523736 Rotational constants (GHz): 2.1359600 1.2071000 1.1413000 Vibrational harmonic frequencies (cm-1): 63.1434 78.3017 109.8474 138.3886 190.7057 210.9821 216.2099 226.8299 298.8909 328.9112 433.6481 503.1076 584.1202 614.6863 733.1597 781.4370 874.3635 918.3161 988.0167 1065.8177 1093.3619 1100.7225 1142.6949 1192.7646 1284.3045 1294.6266 1306.9211 1368.0840 1398.4760 1427.4218 1447.2969 1486.7098 1504.2613 1506.3255 1915.6750 3072.0175 3092.0795 3130.3786 3147.3758 3149.3686 3154.1525 3824.8284 Zero-point correction (Hartree): 0.119373 butyl2OO1OOOH.tctlp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53111699 Electronic state : 2-A Cartesian coordinates (Angs): C -0.557863 -0.840432 -0.419328 C 0.512936 0.022573 0.220545 O -0.385395 -1.512922 -1.382420 O -1.825265 -0.802343 0.094985 O -1.936327 0.035143 1.235644 O 1.728468 -0.753465 0.090928 C 0.663116 1.332630 -0.543944 H 0.346207 0.186898 1.279636 O 2.662357 -0.254882 0.839008 C -0.570388 2.221646 -0.451202 H 1.535248 1.834611 -0.125566 H 0.886052 1.082271 -1.582246 H -0.793500 2.480271 0.582838 H -1.451338 1.734193 -0.870042 H -0.404906 3.143006 -1.005717 H -2.355267 -0.571994 1.859506 Rotational constants (GHz): 1.9865200 1.2983800 1.0648300 Vibrational harmonic frequencies (cm-1): 62.3321 97.9912 106.9456 139.6185 189.7376 213.7374 249.3900 260.5465 279.8557 332.8556 385.3933 497.7494 577.6045 620.2620 730.8326 782.1486 886.6926 929.0122 1037.5458 1064.5207 1078.2151 1125.2800 1138.4949 1187.2046 1274.6845 1293.6354 1323.9528 1371.7428 1402.2904 1425.9457 1448.0723 1494.8648 1506.0668 1510.3654 1910.2081 3070.2880 3078.7878 3122.1728 3143.1954 3152.0280 3169.5836 3817.2838 Zero-point correction (Hartree): 0.119579 butyl2OO1OOOH.tctlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53214336 Electronic state : 2-A Cartesian coordinates (Angs): C -1.116742 -0.593433 -0.265766 C 0.250014 -0.094182 0.154096 O -1.332444 -1.576640 -0.893326 O -2.188356 0.200303 0.047851 O -1.814114 1.330765 0.822969 O 1.131458 -1.231417 0.059764 C 0.733642 0.999094 -0.795666 H 0.262975 0.235954 1.188958 O 1.998745 -1.236047 1.026258 C 2.092839 1.549567 -0.389277 H 0.770284 0.571308 -1.799265 H -0.016194 1.790251 -0.803314 H 2.851213 0.768457 -0.390406 H 2.054528 1.979776 0.611528 H 2.405935 2.327548 -1.083192 H -2.449573 1.264710 1.547243 Rotational constants (GHz): 2.1323200 1.2554800 0.9739200 Vibrational harmonic frequencies (cm-1): 64.4499 69.8131 97.5908 142.0350 189.5331 192.5213 243.7731 252.6328 302.9158 328.6202 428.3228 470.3518 567.7452 622.1224 713.6036 777.4655 910.1081 937.8975 994.1075 1070.2368 1080.7978 1122.4558 1140.2686 1191.6158 1278.9369 1302.5695 1329.0140 1373.1265 1387.6358 1420.8721 1444.5311 1482.6953 1500.3419 1506.4991 1916.5093 3070.2581 3077.1081 3120.3546 3143.1792 3151.3295 3153.5640 3825.8036 Zero-point correction (Hartree): 0.119365 butyl2OO1OOOH.tmmlm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53229276 Electronic state : 2-A Cartesian coordinates (Angs): C 0.392865 -0.908726 -0.150468 C -0.290482 0.257974 0.571459 O -0.190357 -1.776895 -0.717725 O 1.751471 -0.954936 -0.157619 O 2.377942 -0.018235 0.695684 O -0.300625 1.416643 -0.314025 C -1.738618 -0.029305 0.925637 H 0.287618 0.535831 1.448699 O 0.871704 1.798079 -0.708102 C -2.704327 -0.076449 -0.255603 H -1.748276 -0.979311 1.461245 H -2.054875 0.737878 1.633171 H -2.418370 -0.843981 -0.968828 H -2.742058 0.882127 -0.768946 H -3.705779 -0.300123 0.107501 H 2.344029 0.789368 0.155312 Rotational constants (GHz): 2.3687500 1.3663700 1.0444900 Vibrational harmonic frequencies (cm-1): 58.0128 83.9090 109.3164 175.0407 198.7945 235.3974 259.1556 272.0639 298.9992 428.9130 467.9953 508.0132 567.1831 643.6245 746.4214 768.9916 855.9082 943.7900 948.5076 1075.2235 1088.3902 1116.9521 1156.2065 1208.2854 1300.9497 1301.9552 1345.2765 1383.4262 1398.3269 1421.2153 1478.8396 1481.7640 1503.9442 1517.5853 1895.6955 3079.0266 3086.8796 3118.2824 3143.0066 3152.6334 3176.5145 3705.2176 Zero-point correction (Hartree): 0.120072 butyl2OO1OOOH.tmmlp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53532280 Electronic state : 2-A Cartesian coordinates (Angs): C 0.186917 -0.757207 -0.480223 C -0.340060 0.484948 0.246670 O -0.336988 -1.220973 -1.442541 O 1.326426 -1.342365 -0.030646 O 1.834659 -0.786693 1.165624 O 0.323467 1.644449 -0.337719 C -1.819881 0.678354 0.016231 H -0.084590 0.464638 1.302948 O 1.614544 1.606058 -0.245207 C -2.636036 -0.403745 0.713578 H -2.083581 1.664266 0.399891 H -2.008846 0.670410 -1.056324 H -2.440477 -0.415958 1.786282 H -2.406003 -1.388282 0.308798 H -3.699169 -0.224690 0.569458 H 2.280158 0.011706 0.835318 Rotational constants (GHz): 2.0675400 1.3836100 1.0972100 Vibrational harmonic frequencies (cm-1): 69.1144 89.1819 121.2636 175.6573 194.2701 214.0925 242.7469 282.6082 354.0115 413.9395 473.2242 510.5807 567.7775 594.1999 743.1890 781.8082 865.7833 957.8445 983.6229 1066.5734 1082.6046 1120.4651 1183.7032 1216.9703 1291.7906 1297.3410 1318.5324 1381.2663 1409.3642 1421.8328 1478.1313 1488.6794 1505.3741 1514.4810 1896.0324 3069.3804 3086.6543 3126.6058 3141.8386 3151.9692 3154.7580 3714.6199 Zero-point correction (Hartree): 0.120182 butyl2OO1OOOH.tmmlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53471842 Electronic state : 2-A Cartesian coordinates (Angs): C -0.748769 0.884785 -0.165666 C 0.429052 -0.015325 0.217049 O -0.633941 1.860721 -0.836002 O -1.995775 0.533006 0.242473 O -2.027741 -0.548705 1.152726 O 0.504265 -1.076082 -0.782626 C 1.741932 0.728416 0.145602 H 0.271632 -0.493356 1.180621 O -0.541458 -1.838682 -0.814069 C 2.917533 -0.141910 0.570292 H 1.867269 1.104869 -0.869281 H 1.653504 1.602602 0.791585 H 3.017362 -1.012293 -0.076289 H 2.795212 -0.492660 1.595622 H 3.845784 0.423430 0.518001 H -1.932050 -1.310455 0.556076 Rotational constants (GHz): 2.2456100 1.2697600 1.0230900 Vibrational harmonic frequencies (cm-1): 66.2245 101.5784 117.0454 170.2712 183.9401 213.2759 249.4397 285.6288 344.2755 385.5051 460.7608 520.5737 571.6298 607.9964 757.7853 762.7151 873.5477 942.5791 971.4605 1071.9054 1081.6954 1124.0916 1172.7990 1211.9614 1295.1354 1299.7160 1337.5421 1361.9627 1416.6896 1423.2471 1479.0997 1481.3849 1505.9854 1512.0833 1896.8944 3069.6143 3088.6360 3123.3862 3140.7930 3149.1570 3152.3103 3708.6530 Zero-point correction (Hartree): 0.120039 butyl2OO1OOOH.tmphm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53083263 Electronic state : 2-A Cartesian coordinates (Angs): C -0.530567 0.870264 -0.070818 C 0.241181 -0.155656 0.756569 O -0.065609 1.875619 -0.503256 O -1.855486 0.652498 -0.287321 O -2.328386 -0.501190 0.395406 O 0.120748 -1.471744 0.176654 C 1.706784 0.217803 0.913067 H -0.243444 -0.247335 1.728620 O 0.088821 -1.427930 -1.121497 C 2.527968 0.120822 -0.366927 H 1.733400 1.235234 1.304686 H 2.125921 -0.435567 1.679029 H 2.116618 0.755159 -1.148426 H 2.562154 -0.902830 -0.735982 H 3.549797 0.439793 -0.168245 H -3.197359 -0.181866 0.669087 Rotational constants (GHz): 2.4687000 1.4192300 1.1304400 Vibrational harmonic frequencies (cm-1): 77.4836 118.1693 123.7260 142.8318 159.6503 203.4358 215.7169 259.1140 282.2271 336.4715 442.5402 534.6444 569.5905 622.3082 723.5927 790.6304 869.2755 934.3127 963.7590 1071.1353 1086.0605 1113.8216 1137.4388 1207.8531 1248.4648 1301.5393 1338.5782 1382.6338 1403.8999 1424.2465 1460.2727 1478.1571 1506.7098 1508.7768 1901.0764 3079.3102 3081.8921 3115.5862 3120.6585 3148.5069 3167.0002 3833.7466 Zero-point correction (Hartree): 0.119574 butyl2OO1OOOH.tmpht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53169460 Electronic state : 2-A Cartesian coordinates (Angs): C 0.836105 0.816642 0.080474 C -0.364022 0.006085 -0.401747 O 0.763912 1.880267 0.605229 O 2.078279 0.292156 -0.107838 O 2.042577 -0.910497 -0.865027 O -0.349146 -1.297747 0.227446 C -1.663408 0.723460 -0.104384 H -0.255023 -0.219590 -1.462367 O -0.199653 -1.197466 1.513094 C -2.871519 -0.047559 -0.617738 H -1.719199 0.880038 0.972888 H -1.605640 1.711251 -0.561225 H -2.941066 -1.027603 -0.148264 H -2.816586 -0.193303 -1.697362 H -3.788658 0.495812 -0.399677 H 2.815477 -0.772071 -1.426849 Rotational constants (GHz): 2.3891700 1.2491400 1.0638400 Vibrational harmonic frequencies (cm-1): 62.6007 79.4583 116.7366 143.5732 161.4759 175.2577 201.3654 263.4519 290.5272 335.3037 412.4640 550.7842 563.7691 592.7359 734.2667 773.9587 887.4384 947.8356 967.1313 1069.4185 1078.4799 1118.0327 1156.3167 1209.2332 1243.8697 1299.2436 1328.6411 1385.5287 1401.4891 1422.0898 1457.3996 1480.5507 1505.1505 1510.5530 1904.9584 3068.4271 3091.7047 3115.8456 3127.8873 3144.5700 3152.6339 3830.3660 Zero-point correction (Hartree): 0.119291 butyl2OO1OOOH.tmplm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53426624 Electronic state : 2-A Cartesian coordinates (Angs): C -0.501290 0.904879 -0.050784 C 0.263393 -0.134165 0.770681 O -0.014860 1.901647 -0.478156 O -1.836202 0.722257 -0.246127 O -2.348955 -0.392588 0.456008 O 0.090280 -1.464179 0.226861 C 1.746764 0.185512 0.862379 H -0.190278 -0.190507 1.760309 O -0.085824 -1.454170 -1.059123 C 2.502348 0.041918 -0.453070 H 1.826173 1.205907 1.237928 H 2.174689 -0.473764 1.618204 H 2.083592 0.688841 -1.220439 H 2.475290 -0.985326 -0.813291 H 3.545383 0.316858 -0.306567 H -2.417648 -1.054608 -0.247083 Rotational constants (GHz): 2.4484600 1.4455200 1.1323600 Vibrational harmonic frequencies (cm-1): 79.3092 103.2663 121.4662 175.8555 199.8664 213.2357 266.2824 277.1200 337.3852 361.4373 451.7783 535.4578 575.9419 622.3306 722.5577 786.5771 865.3924 936.9542 956.3923 1076.1943 1081.9883 1111.5228 1136.3846 1220.6909 1255.7654 1302.0960 1338.6976 1381.5657 1407.5730 1423.2907 1439.9222 1476.7569 1506.8105 1508.1004 1901.7560 3080.5536 3082.4657 3115.3565 3123.6557 3148.7812 3165.1681 3786.3767 Zero-point correction (Hartree): 0.119968 butyl2OO1OOOH.tmplp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53443204 Electronic state : 2-A Cartesian coordinates (Angs): C -0.286748 -0.808861 0.327282 C 0.342858 0.357536 -0.434654 O 0.275576 -1.456836 1.148509 O -1.574134 -1.144154 0.029102 O -2.095958 -0.403933 -1.057508 O -0.446035 1.553148 -0.212392 C 1.775913 0.604496 -0.009495 H 0.263188 0.183884 -1.507572 O -0.873395 1.629386 1.011562 C 2.724135 -0.466404 -0.535677 H 2.058421 1.583242 -0.398912 H 1.808144 0.653394 1.078733 H 2.691907 -0.515417 -1.624954 H 2.470551 -1.445555 -0.135474 H 3.747095 -0.237172 -0.243939 H -2.664688 0.236125 -0.606802 Rotational constants (GHz): 2.1967900 1.3764500 1.1037600 Vibrational harmonic frequencies (cm-1): 40.4557 82.7899 124.5960 156.7750 188.7551 205.3396 249.6492 288.5929 309.0266 376.5806 387.3621 551.1154 562.9512 595.2693 728.3280 780.7244 887.8386 936.7537 989.2348 1068.3421 1080.8246 1119.8909 1157.5288 1218.4985 1252.8524 1287.1187 1336.0566 1387.2059 1402.9420 1417.2990 1437.5568 1487.9161 1503.3544 1515.6241 1907.7949 3069.8634 3081.7382 3116.3965 3129.6619 3143.5520 3161.7060 3795.8258 Zero-point correction (Hartree): 0.119653 butyl2OO1OOOH.tmplt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53463126 Electronic state : 2-A Cartesian coordinates (Angs): C 0.822608 0.845236 0.061466 C -0.377852 0.026760 -0.409938 O 0.743756 1.910867 0.579106 O 2.068137 0.324156 -0.134806 O 2.056399 -0.821452 -0.965055 O -0.314550 -1.298446 0.177481 C -1.681917 0.700940 -0.042430 H -0.300135 -0.163041 -1.480237 O -0.071615 -1.239858 1.452370 C -2.890606 -0.075336 -0.546355 H -1.705249 0.816607 1.041460 H -1.658160 1.706038 -0.462646 H -2.926061 -1.074536 -0.114747 H -2.868494 -0.176722 -1.632081 H -3.810488 0.439527 -0.277052 H 2.178171 -1.535616 -0.323929 Rotational constants (GHz): 2.3962800 1.2673200 1.0609800 Vibrational harmonic frequencies (cm-1): 58.6845 80.3544 116.7420 151.5268 178.0013 204.9204 262.0208 292.7485 320.6901 338.1429 417.3965 555.4598 568.0258 596.9348 735.3283 773.2009 886.2686 947.8300 965.7734 1070.5624 1079.5634 1118.4574 1159.0443 1215.5683 1246.6927 1300.7381 1328.8691 1386.3114 1402.5245 1423.2391 1437.4654 1481.7613 1506.1649 1511.0573 1908.6899 3068.4924 3091.3473 3117.4536 3128.1067 3144.8008 3151.6371 3797.4120 Zero-point correction (Hartree): 0.119663 butyl2OO1OOOH.tmthm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53033171 Electronic state : 2-A Cartesian coordinates (Angs): C 0.660276 -0.952304 0.021767 C -0.234506 0.185128 0.500380 O 0.313664 -2.081841 -0.116903 O 1.961245 -0.661853 -0.255670 O 2.306986 0.670262 0.098854 O -0.206503 1.191144 -0.539494 C -1.659586 -0.262212 0.769712 H 0.217411 0.636524 1.382873 O -0.580057 2.343718 -0.079609 C -2.439860 -0.648471 -0.481518 H -1.610509 -1.099833 1.465978 H -2.154156 0.562809 1.282873 H -1.963231 -1.474448 -1.004433 H -2.522706 0.195801 -1.163956 H -3.446875 -0.956560 -0.206817 H 3.159432 0.511428 0.524016 Rotational constants (GHz): 2.0769900 1.5220200 0.9710500 Vibrational harmonic frequencies (cm-1): 54.1484 72.4080 117.8188 146.0768 174.3986 191.7250 229.1667 258.7792 289.8695 324.1534 421.5779 492.7933 606.8639 624.2282 700.5044 770.6325 886.9628 915.5370 983.5451 1073.4181 1099.5196 1120.3824 1142.0202 1208.7380 1288.9136 1294.2943 1331.3960 1377.4611 1393.6189 1423.5678 1459.1497 1476.0689 1507.2737 1513.5017 1900.3389 3081.7342 3084.3640 3118.4604 3124.4546 3150.1619 3165.8926 3828.7818 Zero-point correction (Hartree): 0.119432 butyl2OO1OOOH.tmthp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53144782 Electronic state : 2-A Cartesian coordinates (Angs): C 0.402154 -0.963792 -0.306117 C -0.295173 0.324387 0.119187 O -0.109029 -1.842208 -0.924126 O 1.711225 -1.117035 0.032081 O 2.207417 -0.013034 0.775707 O 0.338749 1.363521 -0.666738 C -1.782244 0.287486 -0.155935 H -0.080678 0.542787 1.163820 O 0.184815 2.526338 -0.115883 C -2.511886 -0.653677 0.794950 H -2.144096 1.308812 -0.033981 H -1.942407 -0.009672 -1.191721 H -2.354890 -0.358691 1.833299 H -2.171737 -1.680145 0.669459 H -3.582325 -0.630144 0.601157 H 2.733611 -0.480019 1.437130 Rotational constants (GHz): 1.8127300 1.5241000 0.9851200 Vibrational harmonic frequencies (cm-1): 59.5731 82.8582 116.4193 145.7516 174.7681 189.7559 205.6199 234.0077 291.4819 378.5280 400.0300 481.2522 576.8349 617.2194 705.6153 769.0917 893.3491 929.7281 1028.9822 1069.9996 1087.9508 1118.7728 1153.9269 1211.1713 1283.2759 1290.7006 1318.3908 1378.0898 1401.0485 1415.7020 1459.3107 1486.2268 1503.1650 1515.1321 1901.9747 3068.7417 3086.4642 3123.5282 3132.5908 3145.9798 3155.4490 3829.2632 Zero-point correction (Hartree): 0.119416 butyl2OO1OOOH.tmtht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53135291 Electronic state : 2-A Cartesian coordinates (Angs): C 0.994172 -0.858689 -0.070786 C -0.301754 -0.105054 0.210060 O 1.057830 -2.001624 -0.393625 O 2.164396 -0.174430 0.047018 O 1.962994 1.156248 0.501963 O -0.389830 0.930395 -0.797423 C -1.504012 -1.019904 0.110831 H -0.244163 0.400922 1.172261 O -0.852909 2.042548 -0.315926 C -2.805001 -0.288816 0.410339 H -1.518848 -1.463991 -0.884517 H -1.346521 -1.839805 0.812662 H -2.980607 0.514690 -0.303260 H -2.789386 0.150023 1.408377 H -3.645418 -0.978136 0.356010 H 2.684665 1.225982 1.139742 Rotational constants (GHz): 2.2543900 1.3587200 0.9333100 Vibrational harmonic frequencies (cm-1): 67.3493 86.1940 106.9501 147.8388 168.7547 192.5321 216.8149 258.8724 301.5840 346.2413 417.3901 463.9161 566.6853 621.8278 706.0999 775.0226 909.6101 929.7164 983.7686 1076.2717 1086.0014 1127.3924 1150.7529 1208.7354 1279.0276 1297.8532 1328.8035 1354.4120 1402.5914 1423.2730 1457.7220 1479.0941 1502.1127 1508.4277 1901.4972 3069.5798 3085.0771 3117.6696 3131.1768 3143.5806 3150.7130 3830.4107 Zero-point correction (Hartree): 0.119329 butyl2OO1OOOH.tmtlm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53308923 Electronic state : 2-A Cartesian coordinates (Angs): C 0.680525 -0.956028 0.041813 C -0.230885 0.164982 0.530208 O 0.350212 -2.090610 -0.086799 O 1.969078 -0.632947 -0.268918 O 2.345014 0.646895 0.204433 O -0.166842 1.195267 -0.491444 C -1.661823 -0.289675 0.743805 H 0.195510 0.596575 1.435013 O -0.650512 2.317996 -0.058047 C -2.398722 -0.654982 -0.539454 H -1.627328 -1.142006 1.422705 H -2.177822 0.519998 1.259508 H -1.897748 -1.464665 -1.065445 H -2.471272 0.203386 -1.205586 H -3.410135 -0.979789 -0.303300 H 2.278624 1.187908 -0.594927 Rotational constants (GHz): 2.0800400 1.5301700 0.9776300 Vibrational harmonic frequencies (cm-1): 59.0408 73.6436 119.6531 157.6724 191.7601 223.6790 264.5334 286.3915 319.6839 329.8542 417.2315 507.7119 597.3553 628.5246 706.6980 768.8978 884.0400 913.0931 979.9853 1075.8932 1096.7018 1119.2983 1140.0407 1219.0076 1285.6933 1294.4777 1329.0168 1379.3652 1396.0071 1424.3774 1438.7659 1475.4403 1508.3376 1512.4777 1904.8070 3081.2781 3087.1193 3119.6853 3127.2350 3149.9969 3164.3887 3798.0420 Zero-point correction (Hartree): 0.119733 butyl2OO1OOOH.tmtlp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53393627 Electronic state : 2-A Cartesian coordinates (Angs): C 0.358377 -1.005916 -0.262203 C -0.286143 0.319113 0.133277 O -0.193880 -1.883378 -0.843376 O 1.673131 -1.184800 0.052955 O 2.188554 -0.151664 0.871344 O 0.445004 1.312286 -0.634989 C -1.759911 0.368641 -0.201333 H -0.098473 0.532079 1.184338 O 0.308963 2.498148 -0.127708 C -2.581116 -0.505075 0.739744 H -2.063518 1.412237 -0.113503 H -1.899162 0.058016 -1.236262 H -2.448120 -0.193721 1.776456 H -2.296758 -1.551949 0.651701 H -3.639403 -0.423606 0.500508 H 2.684015 0.381628 0.234039 Rotational constants (GHz): 1.8381000 1.5271800 0.9799900 Vibrational harmonic frequencies (cm-1): 66.5673 81.0668 119.9416 157.0447 188.6839 207.8188 233.0453 281.6378 303.0519 380.5347 395.7906 482.9428 584.3204 615.4834 709.0201 769.1736 892.2952 928.5358 1024.0978 1073.0211 1084.1346 1119.5262 1157.2187 1218.1147 1282.5136 1289.9565 1319.0664 1378.5860 1403.2946 1417.2493 1440.1543 1487.6644 1503.7885 1515.4154 1905.7885 3070.1339 3084.6268 3122.6763 3132.7987 3146.5092 3156.8830 3798.2405 Zero-point correction (Hartree): 0.119669 butyl2OO1OOOH.tmtlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53384294 Electronic state : 2-A Cartesian coordinates (Angs): C 0.993958 -0.873248 -0.051504 C -0.303431 -0.119772 0.225642 O 1.057602 -2.018448 -0.362595 O 2.160948 -0.174111 0.043199 O 1.985169 1.102536 0.628590 O -0.350358 0.940815 -0.764088 C -1.512914 -1.015914 0.072704 H -0.263434 0.364408 1.199622 O -0.807426 2.053756 -0.275534 C -2.812391 -0.278057 0.362023 H -1.509522 -1.435310 -0.933496 H -1.378755 -1.854478 0.756970 H -2.963342 0.546668 -0.333037 H -2.815163 0.132479 1.372049 H -3.658890 -0.955569 0.268990 H 2.030290 1.687361 -0.140865 Rotational constants (GHz): 2.2493500 1.3725500 0.9350500 Vibrational harmonic frequencies (cm-1): 71.3738 76.7595 105.2060 153.1516 171.8576 216.1783 256.2783 303.4098 307.4746 346.4200 417.0999 463.4255 573.0888 620.7605 710.4468 773.9560 908.2738 927.5311 981.5248 1077.9500 1083.7925 1125.5554 1154.1426 1216.0977 1279.0701 1297.0820 1330.9234 1357.5267 1403.8728 1423.4513 1433.7696 1479.0503 1502.3305 1508.8497 1905.9595 3069.9879 3085.5697 3118.7351 3134.1876 3144.5604 3150.1978 3796.9965 Zero-point correction (Hartree): 0.119522 butyl2OO1OOOH.tpmhm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53155481 Electronic state : 2-A Cartesian coordinates (Angs): C 0.523799 0.946527 -0.384456 C -0.327906 -0.227140 -0.867653 O 0.627064 1.917850 -1.065730 O 1.160610 0.955462 0.815336 O 0.790395 -0.102819 1.675775 O 0.086435 -1.527050 -0.402273 C -1.804057 -0.048814 -0.549721 H -0.173627 -0.230782 -1.946195 O 1.361833 -1.702643 -0.552410 C -2.132147 0.062402 0.932944 H -2.125008 0.846905 -1.082398 H -2.329668 -0.892384 -0.999166 H -1.640238 0.923993 1.384634 H -1.813723 -0.824556 1.476147 H -3.206025 0.181084 1.064039 H 1.519453 -0.728505 1.550665 Rotational constants (GHz): 1.7304500 1.6110400 1.3797000 Vibrational harmonic frequencies (cm-1): 78.1719 94.1586 133.3835 148.5821 197.7281 236.7499 267.8740 271.9223 316.8903 386.7213 446.7665 518.9951 558.8649 682.4454 709.2717 764.3116 824.6697 929.1157 977.7090 1071.1784 1087.4615 1124.2575 1162.1262 1278.8254 1296.1748 1318.8266 1344.2716 1370.6027 1386.0472 1430.0281 1443.9937 1479.4939 1502.3475 1507.1796 1883.5715 3074.1228 3080.1121 3115.3538 3119.0514 3144.8005 3159.7822 3775.2396 Zero-point correction (Hartree): 0.120058 butyl2OO1OOOH.tpmhp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53337239 Electronic state : 2-A Cartesian coordinates (Angs): C 0.107342 0.885385 -0.454799 C -0.287146 -0.587389 -0.483829 O -0.266778 1.649019 -1.286924 O 0.837877 1.387734 0.577347 O 1.120233 0.434105 1.582248 O 0.822586 -1.480399 -0.242287 C -1.396244 -0.939086 0.493180 H -0.605909 -0.760857 -1.511975 O 1.927152 -1.033686 -0.753496 C -2.653985 -0.116497 0.236071 H -1.604834 -2.002289 0.368681 H -1.033088 -0.790255 1.508255 H -3.004606 -0.241374 -0.788325 H -2.475437 0.946088 0.397793 H -3.449114 -0.429952 0.908813 H 2.024628 0.169976 1.357932 Rotational constants (GHz): 1.9530100 1.4622800 1.2432100 Vibrational harmonic frequencies (cm-1): 53.3922 98.3709 101.5700 149.5651 186.7867 201.1324 248.1621 262.6479 351.4699 373.1131 411.5375 484.1610 536.5798 680.0420 732.6879 757.6314 841.6717 949.9504 1013.4182 1052.7491 1082.6699 1119.6974 1171.2953 1273.2184 1286.4591 1301.8151 1339.1229 1370.7749 1383.8769 1427.7557 1440.4576 1497.5975 1506.6345 1511.3281 1894.1973 3071.4984 3087.3293 3105.4517 3131.4730 3151.6474 3154.3283 3778.9105 Zero-point correction (Hartree): 0.119773 butyl2OO1OOOH.tpmht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53301713 Electronic state : 2-A Cartesian coordinates (Angs): C -0.932554 -0.777843 -0.314287 C 0.458578 -0.175768 -0.476165 O -1.302120 -1.681530 -0.993872 O -1.772463 -0.337590 0.661479 O -1.171782 0.593470 1.539892 O 0.464384 1.267902 -0.422160 C 1.456291 -0.695919 0.543792 H 0.758790 -0.447166 -1.488709 O -0.550859 1.775973 -1.049106 C 2.877979 -0.246705 0.227519 H 1.149880 -0.363539 1.534554 H 1.389358 -1.784758 0.526172 H 2.960641 0.838468 0.247575 H 3.184823 -0.593576 -0.759443 H 3.574206 -0.652197 0.958846 H -1.516741 1.434385 1.205986 Rotational constants (GHz): 2.0473100 1.3295700 1.1679100 Vibrational harmonic frequencies (cm-1): 77.9630 89.8120 96.3163 151.6998 172.6749 203.5242 238.6336 271.4009 333.1226 354.1702 407.3412 512.5843 537.9055 684.2567 727.4376 763.7886 837.0530 956.9060 969.5585 1069.1872 1083.5754 1129.9613 1169.4694 1280.5952 1297.5983 1302.3232 1327.3996 1366.6892 1399.7012 1419.3601 1438.9797 1487.3088 1503.8824 1511.1297 1895.6235 3071.8346 3085.8741 3105.4258 3131.2826 3149.1375 3154.9966 3782.1302 Zero-point correction (Hartree): 0.119717 butyl2OO1OOOH.tpmlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52933064 Electronic state : 2-A Cartesian coordinates (Angs): C -0.959045 -0.679619 -0.431648 C 0.451729 -0.105614 -0.472955 O -1.346775 -1.454731 -1.247733 O -1.813786 -0.351429 0.571090 O -1.200388 0.450097 1.573093 O 0.494056 1.306898 -0.199481 C 1.410486 -0.804477 0.475712 H 0.765861 -0.237495 -1.508519 O -0.348334 1.954257 -0.945255 C 2.853535 -0.379355 0.231631 H 1.109518 -0.589294 1.499850 H 1.297819 -1.877854 0.315574 H 2.976588 0.690985 0.386549 H 3.159277 -0.613314 -0.788258 H 3.523919 -0.899997 0.912645 H -1.651399 0.100628 2.352013 Rotational constants (GHz): 2.0011000 1.3043100 1.1733900 Vibrational harmonic frequencies (cm-1): 75.3011 78.2335 89.0542 121.1708 139.8945 173.2587 206.5563 245.1550 262.8147 330.4613 396.5567 518.2524 534.4150 678.0889 722.7970 765.9893 831.7073 954.7252 977.2445 1070.8559 1080.2896 1133.3193 1175.6872 1273.5460 1290.0069 1294.7505 1325.8883 1367.4088 1395.3782 1419.1291 1465.0149 1485.3561 1504.2953 1511.0176 1892.1441 3071.3152 3084.1081 3107.9523 3129.7576 3147.5949 3154.2923 3831.8248 Zero-point correction (Hartree): 0.119177 butyl2OO1OOOH.tpphm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52482787 Electronic state : 2-A Cartesian coordinates (Angs): C 1.306739 -0.214778 -0.327853 C -0.087409 -0.851743 -0.405041 O 2.284795 -0.844331 -0.584722 O 1.471006 1.085020 0.020112 O 0.269073 1.793928 0.231913 O -0.564197 -1.203030 0.924104 C -1.154660 -0.133518 -1.255826 H 0.120292 -1.835394 -0.816824 O -0.443490 -0.276740 1.820201 C -2.393022 0.320525 -0.490869 H -0.693122 0.720709 -1.746191 H -1.458390 -0.827970 -2.037774 H -2.150102 1.049747 0.278799 H -2.897173 -0.518725 -0.015182 H -3.090217 0.786193 -1.184602 H 0.001324 1.463741 1.106431 Rotational constants (GHz): 2.1625100 1.3821000 1.3168300 Vibrational harmonic frequencies (cm-1): 66.3019 83.3800 116.5447 170.2723 218.9618 250.3839 278.7211 284.9593 316.5486 402.2948 443.4301 490.8356 601.2882 697.9828 724.3534 788.4781 856.7716 934.1430 947.9586 1079.5618 1101.2533 1109.8152 1120.7552 1261.9515 1285.4112 1332.7184 1361.3402 1371.7124 1410.2790 1423.5885 1487.9251 1498.4555 1506.1545 1510.3421 1883.2854 3082.7317 3093.3423 3133.2794 3150.3437 3153.9403 3163.2152 3702.2936 Zero-point correction (Hartree): 0.120509 butyl2OO1OOOH.tpphp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53029808 Electronic state : 2-A Cartesian coordinates (Angs): C 0.184241 1.003104 -0.488622 C -0.119850 -0.476175 -0.785320 O 0.157758 1.813256 -1.361589 O 0.538489 1.427151 0.749388 O 0.299666 0.497251 1.785875 O 1.114328 -1.245652 -0.820784 C -1.196846 -1.179561 0.023855 H -0.399227 -0.454951 -1.836549 O 1.769808 -1.259520 0.295380 C -2.409610 -0.275120 0.208152 H -1.469782 -2.080905 -0.525958 H -0.798192 -1.485685 0.986489 H -2.781988 0.088250 -0.750395 H -2.158052 0.585855 0.827542 H -3.215458 -0.816925 0.698127 H 1.034696 -0.129023 1.666194 Rotational constants (GHz): 1.6913800 1.6074600 1.3674500 Vibrational harmonic frequencies (cm-1): 68.5246 100.1022 123.3968 163.7644 215.2575 231.7666 258.4077 280.0753 343.6154 403.2022 469.1364 490.3992 570.4170 680.7799 725.4112 796.0019 857.3786 927.9581 976.6578 1059.3176 1087.1000 1114.8450 1165.4313 1263.4098 1269.5672 1317.3424 1350.3667 1373.0904 1409.5255 1421.9013 1489.6151 1497.1621 1505.7781 1513.8605 1881.3257 3066.7174 3088.2929 3130.6824 3137.7789 3153.3735 3163.8696 3685.6358 Zero-point correction (Hartree): 0.120352 butyl2OO1OOOH.tppht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52884531 Electronic state : 2-A Cartesian coordinates (Angs): C -1.081741 -0.764591 -0.128008 C 0.410594 -0.478828 -0.358158 O -1.594777 -1.727368 -0.606731 O -1.872282 0.085692 0.570857 O -1.174845 1.044111 1.339246 O 0.557097 0.565447 -1.365761 C 1.325799 -0.226838 0.829599 H 0.743966 -1.357968 -0.906449 O 0.077651 1.715040 -1.013737 C 2.777042 -0.522812 0.471639 H 1.211637 0.802017 1.159429 H 0.990226 -0.855989 1.655216 H 3.102419 0.088396 -0.370035 H 2.909711 -1.570461 0.201587 H 3.429629 -0.306627 1.315053 H -0.920502 1.695669 0.663775 Rotational constants (GHz): 2.0616200 1.2861600 1.1845700 Vibrational harmonic frequencies (cm-1): 55.2519 83.6244 118.4873 153.3212 191.8045 238.2808 250.5062 278.9980 342.4916 357.5451 467.7445 493.3197 584.5404 679.5186 750.4533 769.5354 865.3489 927.2040 966.4632 1059.9719 1090.3063 1110.7035 1156.3200 1257.0866 1291.9868 1307.7403 1339.3960 1391.6475 1409.6142 1420.4996 1474.6421 1490.7023 1506.4004 1507.8814 1880.8765 3067.8607 3090.3894 3129.2313 3134.1845 3148.8069 3160.9868 3701.2424 Zero-point correction (Hartree): 0.120066 butyl2OO1OOOH.tpplp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52670458 Electronic state : 2-A Cartesian coordinates (Angs): C -0.779265 0.781127 -0.447795 C 0.081585 -0.460538 -0.660924 O -1.780776 0.978491 -1.061543 O -0.436900 1.701064 0.491126 O 0.740012 1.341659 1.201335 O 1.447683 -0.054211 -0.937996 C -0.069251 -1.495454 0.438687 H -0.282738 -0.862580 -1.606498 O 2.339841 -0.615964 -0.187271 C -1.536796 -1.857568 0.647172 H 0.502465 -2.372648 0.139245 H 0.378620 -1.122121 1.355350 H -1.999884 -2.192969 -0.280829 H -2.114383 -1.008373 1.013112 H -1.621683 -2.659110 1.377720 H 0.481092 1.604081 2.093859 Rotational constants (GHz): 1.8000000 1.5771500 1.1793000 Vibrational harmonic frequencies (cm-1): 51.3597 86.6063 112.9161 125.3650 187.1392 201.7810 231.6212 237.7851 278.4247 359.7281 379.8065 456.9794 627.8673 666.8583 726.2547 750.9398 841.1732 924.5936 1004.4216 1051.4998 1080.3095 1111.3652 1167.4887 1254.8487 1264.5618 1298.7815 1346.9942 1360.3484 1388.8020 1427.7387 1460.0984 1493.5822 1507.2613 1510.3423 1888.5258 3068.4141 3104.3317 3107.5076 3129.6580 3151.0021 3165.1387 3828.6226 Zero-point correction (Hartree): 0.119419 butyl2OO1OOOH.tpplt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52648449 Electronic state : 2-A Cartesian coordinates (Angs): C -1.220809 -0.677280 -0.203576 C 0.270546 -0.465212 -0.451719 O -1.771602 -1.691779 -0.497676 O -1.970988 0.285841 0.390123 O -1.194119 1.402668 0.795755 O 0.497572 0.774968 -1.175465 C 1.111965 -0.642090 0.798834 H 0.515971 -1.236376 -1.181832 O 1.186274 1.664436 -0.534444 C 2.587170 -0.847057 0.475966 H 0.969857 0.216188 1.450298 H 0.717203 -1.521479 1.312112 H 2.997630 0.017168 -0.041860 H 2.727559 -1.726419 -0.153009 H 3.157260 -0.994893 1.391345 H -1.555798 1.546580 1.679576 Rotational constants (GHz): 2.1993800 1.3545900 1.0751100 Vibrational harmonic frequencies (cm-1): 76.2940 105.0293 121.9706 151.4106 179.6427 182.8828 210.2704 240.9066 276.3533 351.9707 371.9168 465.1192 623.1333 671.6121 726.5387 773.1061 828.1403 922.0911 974.0625 1068.1243 1080.4700 1116.6595 1161.7528 1249.5405 1273.8346 1308.5839 1332.2694 1378.2463 1402.9466 1415.9539 1457.0101 1477.0978 1501.6250 1511.5866 1886.7672 3071.9210 3077.4055 3109.9812 3136.4655 3155.1774 3161.7326 3825.1503 Zero-point correction (Hartree): 0.119405 butyl2OO1OOOH.tpthm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52925177 Electronic state : 2-A Cartesian coordinates (Angs): C 1.127705 -0.127397 -0.609317 C -0.392055 -0.106184 -0.717753 O 1.801802 0.140598 -1.553208 O 1.765356 -0.478165 0.541213 O 0.946351 -0.389569 1.690954 O -1.001110 -1.075315 0.173313 C -0.987942 1.284275 -0.541215 H -0.597663 -0.462175 -1.725428 O -2.189595 -1.391209 -0.242256 C -0.740422 1.935262 0.811335 H -0.574271 1.895834 -1.344534 H -2.056457 1.182172 -0.734395 H 0.323943 2.073912 1.000165 H -1.145937 1.331940 1.620910 H -1.218520 2.912696 0.839091 H 0.642758 -1.300833 1.805771 Rotational constants (GHz): 1.8935700 1.3357600 1.2805200 Vibrational harmonic frequencies (cm-1): 70.4769 76.6954 99.3384 140.6132 210.8102 219.9040 261.0429 290.8833 328.0265 332.4958 409.3879 506.1161 569.2756 657.7267 726.8714 770.1715 861.8515 907.8857 987.0914 1075.3733 1089.7975 1113.3175 1146.5241 1279.5211 1288.5521 1310.2699 1328.5824 1378.0782 1388.6230 1429.5251 1443.3015 1480.7587 1502.2986 1506.3641 1888.6565 3073.6755 3079.5951 3118.6781 3129.8062 3145.3778 3155.7556 3798.9315 Zero-point correction (Hartree): 0.119782 butyl2OO1OOOH.tpthp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53175120 Electronic state : 2-A Cartesian coordinates (Angs): C 1.000050 -0.144609 -0.596700 C -0.472079 0.192896 -0.412937 O 1.659063 0.330875 -1.465804 O 1.612362 -1.013756 0.256038 O 0.831866 -1.320635 1.395617 O -1.211410 -1.039928 -0.219507 C -0.747169 1.185734 0.706937 H -0.793895 0.598704 -1.370247 O -2.460555 -0.884145 -0.533460 C -0.002353 2.497288 0.486008 H -1.824921 1.351442 0.707519 H -0.473698 0.736618 1.659221 H -0.253050 2.935407 -0.480049 H 1.077639 2.354051 0.514988 H -0.266591 3.212271 1.262123 H 0.413215 -2.155648 1.143541 Rotational constants (GHz): 1.7125800 1.4875200 1.1384700 Vibrational harmonic frequencies (cm-1): 52.7674 82.2907 100.8712 129.5115 188.0717 202.7384 243.5487 284.3944 312.2429 344.4861 422.4372 432.3490 569.2466 659.8238 734.1004 767.9784 868.4485 926.8107 1032.4578 1060.2037 1083.0435 1115.2479 1151.1847 1269.4604 1284.7313 1307.2162 1333.6724 1369.1886 1380.9831 1426.3611 1442.8228 1496.9358 1506.5560 1508.8331 1896.5253 3070.2050 3089.7702 3125.9134 3133.4186 3151.5399 3156.2843 3797.3704 Zero-point correction (Hartree): 0.119631 butyl2OO1OOOH.tptht ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.53150419 Electronic state : 2-A Cartesian coordinates (Angs): C -1.229609 -0.446284 -0.478708 C 0.275036 -0.227702 -0.429659 O -1.741571 -1.163762 -1.277622 O -2.038971 0.190549 0.413872 O -1.326885 0.767427 1.491946 O 0.560239 1.183364 -0.245833 C 0.967495 -1.068255 0.634313 H 0.641820 -0.481381 -1.421940 O 1.515750 1.583861 -1.030348 C 2.482906 -0.939789 0.557062 H 0.598057 -0.776908 1.615768 H 0.662544 -2.102324 0.461241 H 2.801474 0.085103 0.741103 H 2.852082 -1.234292 -0.425242 H 2.951801 -1.577824 1.303718 H -1.231243 1.688292 1.211193 Rotational constants (GHz): 2.1295900 1.1986500 1.1232900 Vibrational harmonic frequencies (cm-1): 69.8280 74.3405 96.5768 142.6873 176.2805 208.6891 239.8130 280.2167 316.9200 367.2359 381.7648 470.4968 548.8907 662.7340 729.1899 776.4378 886.0648 928.7985 976.3625 1068.9219 1082.8582 1118.6870 1154.6957 1278.7122 1295.1337 1300.3008 1317.6353 1365.8146 1389.7514 1421.2809 1441.2995 1485.5327 1500.3286 1508.3102 1896.9358 3071.8780 3079.3949 3126.9252 3138.5697 3150.2895 3152.5552 3796.7767 Zero-point correction (Hartree): 0.119549 butyl2OO1OOOH.tptlp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52836047 Electronic state : 2-A Cartesian coordinates (Angs): C 0.962423 -0.137824 -0.647880 C -0.510782 0.159560 -0.409632 O 1.561606 0.322772 -1.568472 O 1.664652 -0.911276 0.220597 O 0.877746 -1.362481 1.314626 O -1.232280 -1.074594 -0.192443 C -0.756909 1.148634 0.721281 H -0.867137 0.567800 -1.353616 O -2.493639 -0.907760 -0.445233 C -0.012593 2.459577 0.496558 H -1.833612 1.316996 0.745981 H -0.470858 0.690132 1.665544 H -0.278440 2.903104 -0.462873 H 1.068072 2.315015 0.504031 H -0.260760 3.172281 1.280164 H 1.525227 -1.278297 2.026209 Rotational constants (GHz): 1.7335500 1.4526700 1.1448000 Vibrational harmonic frequencies (cm-1): 50.0935 83.9568 103.4714 118.1236 171.3735 189.3726 198.4663 241.3700 278.1071 342.3235 417.3793 432.6895 566.4197 660.2973 725.9446 770.2449 861.1244 925.7895 1037.6921 1060.6957 1084.8513 1112.0498 1150.8743 1264.3182 1284.1928 1301.8335 1334.0837 1368.2801 1380.9221 1425.7929 1462.3982 1497.4610 1506.1086 1509.1646 1890.8544 3068.6355 3093.3238 3124.4873 3131.2600 3149.7989 3155.2662 3827.0541 Zero-point correction (Hartree): 0.119280 butyl2OO1OOOH.tptlt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.52803120 Electronic state : 2-A Cartesian coordinates (Angs): C -1.212851 -0.389226 -0.539693 C 0.290514 -0.180406 -0.439340 O -1.704526 -1.038924 -1.408303 O -2.050960 0.137500 0.391116 O -1.357190 0.794587 1.442698 O 0.605844 1.206714 -0.179437 C 0.938366 -1.086213 0.600779 H 0.676700 -0.400184 -1.432321 O 1.587517 1.609450 -0.929452 C 2.457887 -0.995191 0.558705 H 0.562096 -0.820685 1.587279 H 0.610664 -2.104861 0.383084 H 2.796887 0.013621 0.788206 H 2.837900 -1.260117 -0.427780 H 2.895914 -1.674463 1.287703 H -1.869134 0.478288 2.198145 Rotational constants (GHz): 2.1296700 1.1812500 1.1222400 Vibrational harmonic frequencies (cm-1): 63.2087 73.8098 90.1706 125.7791 173.0563 188.5045 207.9662 239.6111 273.9997 364.7565 373.0479 470.5710 545.0770 662.5503 728.5665 776.5688 878.4733 929.0967 981.7484 1069.4561 1084.0600 1119.6810 1154.4404 1278.4528 1287.0862 1297.7297 1320.9749 1369.5078 1385.1410 1420.9532 1461.6648 1482.7626 1500.0601 1507.8928 1890.8068 3072.1924 3076.7324 3124.7274 3139.4083 3149.0049 3152.5521 3824.9549 Zero-point correction (Hartree): 0.119186 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.butyl2OOH1OOO.butyl2OO1OOOH.c.um 9.405e+40 0.00 0.00 9.405e+40 79.2 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dt 1.041e+41 1.03 1.03 1.838e+40 15.5 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.dp 1.265e+41 2.03 2.03 4.073e+39 3.43 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.ut 3.028e+41 3.01 3.01 1.893e+39 1.6 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dp 1.098e+41 3.55 3.55 2.753e+38 0.232 Total 1.187e+41 100 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.dp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49347481 Electronic state : 2-A Cartesian coordinates (Angs): O -1.533484 -1.375182 -0.619207 H -1.718846 -0.872590 0.394091 O -1.349206 -0.147558 1.311355 O -1.158503 1.052211 0.703506 C -0.239388 1.052462 -0.327361 C 0.431355 -0.222844 -0.846681 O -0.184404 -1.465041 -0.529280 O 0.022486 2.107472 -0.805347 H 0.406364 -0.103008 -1.931898 C 1.869912 -0.295960 -0.346518 C 1.973847 -0.329895 1.172790 H 2.318027 -1.186415 -0.788057 H 2.391816 0.569300 -0.754095 H 1.441561 -1.185111 1.584081 H 1.555202 0.574827 1.617013 H 3.016415 -0.394791 1.477268 Rotational constants (GHz): 1.8667800 1.6593000 1.3221200 Vibrational harmonic frequencies (cm-1): i2770.0896 62.6912 92.6566 157.5216 211.8006 231.5022 297.2297 314.5053 330.0315 432.1904 513.0263 547.9772 679.9535 692.7445 716.6362 769.2353 818.1812 921.1813 989.2176 1063.2419 1110.8437 1130.5191 1150.7815 1156.8377 1231.8474 1244.4173 1294.7623 1324.1043 1366.6867 1379.8123 1426.1044 1481.2580 1502.9505 1507.8527 1521.8686 1895.7533 3068.3769 3081.6039 3090.7012 3125.8862 3141.8582 3158.9973 Zero-point correction (Hartree): 0.114445 TS.butyl2OOH1OOO.butyl2OO1OOOH.a.ut ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49168690 Electronic state : 2-A Cartesian coordinates (Angs): O 0.268229 -1.664016 0.701329 H 1.356012 -1.457185 0.392183 O 2.176137 -0.845419 -0.273229 O 2.009017 0.443953 0.116274 C 0.749821 0.981877 -0.072460 C -0.468717 0.141755 -0.480244 O -0.308765 -1.270254 -0.461280 O 0.650909 2.149045 0.123590 H -0.664961 0.366136 -1.531394 C -1.664858 0.552482 0.379987 C -2.953655 -0.099324 -0.097186 H -1.442422 0.269037 1.410092 H -1.734488 1.637608 0.346198 H -2.887867 -1.184809 -0.053679 H -3.178857 0.187029 -1.125261 H -3.787183 0.214979 0.527821 Rotational constants (GHz): 2.4722500 1.4025300 0.9772400 Vibrational harmonic frequencies (cm-1): i2760.8995 29.1810 84.5712 165.9442 203.6647 229.1570 286.0201 307.1904 353.5509 412.3673 482.2760 574.7981 659.6025 701.9889 709.0575 775.8201 864.2539 911.9928 988.7931 1064.0132 1111.4818 1129.2382 1136.4700 1159.5004 1205.0027 1241.3498 1270.9354 1308.8308 1366.8667 1378.9587 1419.9617 1485.5690 1502.2081 1510.0133 1524.4165 1891.3619 3068.7903 3081.3225 3094.9104 3133.7623 3146.6246 3157.9045 Zero-point correction (Hartree): 0.114204 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49057409 Electronic state : 2-A Cartesian coordinates (Angs): O -1.016519 1.662159 -0.305071 H -0.274422 1.550778 0.563311 O 0.649893 1.169556 1.251799 O 1.576207 0.636532 0.409468 C 1.114364 -0.541202 -0.199629 C -0.219032 -0.423024 -0.927352 O -0.410776 0.950224 -1.285608 O 1.831212 -1.479039 -0.241563 H -0.030529 -0.885483 -1.896844 C -1.396025 -1.132083 -0.264126 C -1.560152 -0.965487 1.242157 H -2.293542 -0.811375 -0.794439 H -1.257941 -2.190540 -0.489908 H -1.838599 0.048635 1.513261 H -0.640278 -1.218204 1.770850 H -2.339751 -1.638494 1.595265 Rotational constants (GHz): 1.9131800 1.6579300 1.3643300 Vibrational harmonic frequencies (cm-1): i2675.2091 64.6277 99.3291 183.5463 197.0015 242.3274 284.2208 325.6759 343.3176 391.9950 492.1565 574.1466 662.4528 673.4109 719.0979 770.5610 777.1426 871.6117 890.8529 979.3035 1067.0363 1118.0204 1131.7109 1149.6188 1166.0703 1223.9013 1300.0117 1341.0217 1374.3936 1387.6313 1427.4785 1470.3389 1499.0723 1512.9304 1686.5472 1931.7194 3073.2990 3077.1164 3110.2840 3117.7567 3139.2175 3172.0666 Zero-point correction (Hartree): 0.113954 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.dt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49478254 Electronic state : 2-A Cartesian coordinates (Angs): O -0.615470 1.743626 -0.395872 H 0.247910 1.671815 0.344124 O 1.203056 1.254127 0.981892 O 1.883498 0.392392 0.181131 C 1.159257 -0.764334 -0.119600 C -0.316168 -0.561393 -0.438585 O -0.408051 0.662654 -1.186750 O 1.753304 -1.779857 -0.236808 H -0.545777 -1.323240 -1.184036 C -1.268163 -0.686174 0.737908 C -2.719064 -0.548823 0.296621 H -1.086945 -1.672081 1.170057 H -1.020408 0.048413 1.500665 H -2.970699 -1.295655 -0.456870 H -2.902828 0.437607 -0.125093 H -3.387130 -0.686058 1.144358 Rotational constants (GHz): 2.2788900 1.4324400 1.1047100 Vibrational harmonic frequencies (cm-1): i2668.9630 75.5299 113.6401 167.0821 198.9582 233.5821 279.8204 312.1204 353.1760 389.7430 455.5813 608.2387 660.9983 702.6028 717.2151 790.1583 798.7043 863.9175 907.5691 971.4728 1062.4332 1106.1429 1157.9116 1165.6397 1174.3305 1228.3294 1292.9482 1313.8704 1361.1992 1394.7898 1419.4281 1491.2201 1503.0904 1510.9522 1686.0808 1928.4013 3070.9206 3084.2656 3109.4852 3134.3131 3152.2799 3156.6552 Zero-point correction (Hartree): 0.114147 TS.butyl2OOH1OOO.butyl2OO1OOOH.c.um ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.77062798 E(CCSD/Aug-CC-pVTZ) (Hartree): -531.67759712 T1 diagnostic: 0.033317 E(MP2/Aug-CC-pVTZ) (Hartree): -531.63843635 E(MP3/Aug-CC-pVTZ) (Hartree): -531.65326128 E(PMP2/Aug-CC-pVTZ) (Hartree): -531.64606394 E(PMP3/Aug-CC-pVTZ) (Hartree): -531.65780030 E(PUHF/Aug-CC-pVTZ) (Hartree): -529.77503856 E(UHF/Aug-CC-pVTZ) (Hartree): -529.76415305 E(UM062X/Aug-CC-pVTZ) (Hartree): -532.49655105 Electronic state : 2-A Cartesian coordinates (Angs): O -1.268793 -1.830366 -0.127803 H -1.938849 -0.932748 0.064046 O -2.318061 0.221747 0.244759 O -1.475147 1.041312 -0.434311 C -0.176659 1.049425 0.078717 C 0.312337 -0.303841 0.585666 O -0.089079 -1.235921 -0.431906 O 0.457176 2.041580 -0.031926 H -0.190023 -0.569360 1.515826 C 1.822583 -0.344988 0.729502 C 2.573763 -0.231488 -0.592780 H 2.100318 0.471588 1.396710 H 2.074587 -1.279419 1.230328 H 2.345466 0.705602 -1.096881 H 2.321590 -1.055533 -1.257321 H 3.645992 -0.261596 -0.409849 Rotational constants (GHz): 2.3540400 1.4957000 1.0292500 Vibrational harmonic frequencies (cm-1): i2628.2269 71.3761 116.6861 185.5291 211.4027 240.2577 287.6898 306.7409 335.5730 416.9084 479.7292 590.5556 623.8144 678.9308 734.1236 765.5117 829.4159 868.6180 931.7194 971.7273 1097.4124 1107.0500 1133.9644 1163.1360 1173.8389 1186.5342 1293.2135 1342.1235 1363.0259 1383.9416 1424.3731 1477.7647 1508.6937 1512.0951 1700.8526 1928.8782 3081.7734 3084.8142 3111.7991 3125.6253 3153.7160 3161.8031 Zero-point correction (Hartree): 0.114279