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Web- Table. Kekulé-like vibrational modes for Boracycles
System b2u, cm-1 rB-B Nπ,Nσ Digital
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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).