| Web- Table. Kekulé-like vibrational modes for Boracycles |
| System |
b2u, cm-1 |
rB-B |
Nπ,Nσ
| Digital
Repository |
Data
DOI |
|
1
|
1333a |
1.391a |
6, 0 |
Freq |
10.14469/ch/2204 |
|
1, quintet
|
1524 |
1.454 |
6, 0 |
Freq |
10.14469/ch/2312 |
|
B60
|
1757 |
1.546 |
30, 30 |
Freq |
10.14469/ch/2250 |
|
B36
|
1754 |
1.539 |
18, 18 |
Freq |
10.14469/ch/2217 |
|
B28
|
1751 |
1.538 |
14, 14 |
Freq |
10.14469/ch/2213 |
|
B24
|
1744 |
1.547 |
14, 10 |
Freq |
10.14469/ch/2215 |
|
B20
|
1746 |
1.538 |
10, 10 |
Freq |
10.14469/ch/2212 |
|
B16
|
1721 |
1.539 |
10, 6 |
Freq |
10.14469/ch/2235 |
|
B16
|
1712 |
1.541 |
6, 10 |
Freq |
10.14469/ch/2214 |
|
B12
|
1719b |
1.535 |
6, 6 |
Freq |
10.14469/ch/2138 |
|
B102+
|
1613 |
1.562 |
6, 2 |
Freq |
10.14469/ch/2241 |
|
B8
|
1575 |
1.541 |
6, 2 |
Freq |
10.14469/ch/2209 |
|
B8
|
1548 |
1.554 |
2, 6 |
Freq |
10.14469/ch/2211 |
|
3d
|
1494c |
1.573c |
2, 2 |
Freq |
10.14469/ch/2206 |
|
3b
|
1118d |
1.693d |
2, 0 |
Freq |
10.14469/ch/2075 |
|
3c
|
1141 |
1.731 |
0, 2 |
Freq |
10.14469/ch/2133 |
|
3a
|
484e |
2.091e |
0, 0 |
Freq |
10.14469/ch/2134 |
|
B4
|
1297 |
1.514 |
2, 2 |
Freq |
10.14469/ch/2216 |
|
|
C3O3
|
132 |
1.360 |
6, 6 |
Freq |
10.14469/ch/2223 |
|
2
|
136 |
1.311, 1.321 |
6, 6 |
Freq |
10.14469/ch/2226 |
|
B3O33-
|
950 |
1.396 |
6, 6 |
Freq |
10.14469/ch/2224 |
|
N3O33+
|
-1284 |
1.366 |
6, 6 |
Freq |
10.14469/ch/2225 |
|
6
|
368 |
2.121 |
6, 6 |
Freq |
10.14469/ch/2232 |
aValues at the RI-B2GP-B2PLYP/TZVPP-TZVPP/C level of theory9,11 were 1387 cm-1 and 1.389Å. See 10042/to-2161 (DOI: 10.14469/ch/2136)
bValues at the RHF/aug-cc-pVTZ level were 1815 cm-1 and 1.539Å. See 10042/to-2255 (DOI: 10.14469/ch/2230)
cValues at the RI-B2GP-B2PLYP/TZVPP-TZVPP/C level of theory9,11 were 1483 cm-1 and 1.580Å. See 10042/to-2253 (DOI: 10.14469/ch/2228)
dValues at the RI-B2GP-B2PLYP/TZVPP-TZVPP/C level of theory9,11 were 1147 cm-1 and 1.693Å. See 10042/to-2162 (DOI: 10.14469/ch/2137)
eValues at the RI-B2GP-B2PLYP/TZVPP-TZVPP/C level of theory9,11 were 601 cm-1 and 2.030Å. See 10042/to-2160 (DOI: 10.14469/ch/2135).