This journal is © The Royal Society of Chemistry 1998

Table 2  PM3, RHF/6-31G(d) and B3LYP/6-31G(d) energy values for transformation 2®4
PM3 RHF/6-31G(d) B3LYP/6-31G(d) MNDOf  MINDO/3f
E – E2a (v1, v2)b E – E2c (v1, v2)d E – E2e (v1, v2)b DH298 DH298
2 0 0 0 120.2i
10 34.91 (–667.5, 219.7) 0.078 151 3
(49.04)		 (–623.7, 210.1) 0.056 552 9
(35.49)		 (–576.7, 211.2)
11 21.56 0.053 970 9
(33.87)		 0.038 753
(24.32)
12 38.51 (–582.8, 140.3) 0.098 481 2
(61.80)		 (–557.8, 144.6) h
13 –3.12 0.024 376 1
(15.29)		 0.015 758 3
(9.88)
14 59.52g (–1406.6, –485.0) 0.127 157
(79.79)		 (–760.2, –448.3) 0.092 655 6
(58.14)		 (–682.5, –309.0)
15 13.15 (–931.8, 192.3) 0.055 337 4
(34.72)		 (–871.0, 212.3) 0.025 944 2
(16.28)		 127.00 128.90
3 –40.04 –0.078 875 9
(–49.49)		 –0.058 948 8
(–36.99)		 64.30 76.70
16 –10.72 (–1040.3, 232.7) –0.007 945 5
(–4.99)		 (–738.3 , 134.3) –0.027 885 9
(–17.50)		 106.36 99.40
4 –47.41 –0.078 875 9 (–49.49) –0.084 201 1 (–52.84) 56.44 56.60
23 32.26 (–769.9, 256.1) 0.079 456 7
(49.86)		 (–718.5, 252.2) 0.047 222 7
(29.63)
21 –22.32 –0.033 122 4
(–20.78) 		–0.041 327 4
(–25.93)
22 –13.88 (–1056.4, 201.3) –0.015 254 3
(–9.57)		 (–818.9, 222.7) –0.040 298 9
(–25.88)

Click on the energy value to see the corresponding geometry and obtain the compound coordinates as Mopac or Gaussian files. Click on the frequency values to see an animation of the vibrational mode. The xyz files employed in the animations have been generated from the Gaussian frequency output files with the IRIX Explorer module 'EyeWriteXYZ' written by Omer Casher.
a Difference in heat of formation vs. 2 (113.98)/kcal mol–1. b Wave numbers/cm–1. c Difference in energy vs. 2 (–307.445 346 9)/Eh particle–1 (kcal mol–1). d Wave numbers/cm–1 considering scaling factor of 0.8929. e Difference in energy vs. 2 (–309.509 534 1)/Eh particle–1 (kcal mol–1). f See ref. 14. g Gradient norm of 0.43 kcal mol–1 Å–1. h This structure could not be optimised at this level of theory. i see ref. 19.