Vibrational Frequencies calculated at CID/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2290 |
2142 |
72.05 |
|
|
|
2 |
A1 |
969 |
906 |
184.24 |
|
|
|
3 |
A1 |
808 |
756 |
43.81 |
|
|
|
4 |
A1 |
286 |
268 |
31.42 |
|
|
|
5 |
A2 |
721 |
674 |
0.00 |
|
|
|
6 |
B1 |
2313 |
2163 |
163.07 |
|
|
|
7 |
B1 |
704 |
658 |
165.32 |
|
|
|
8 |
B2 |
987 |
923 |
314.87 |
|
|
|
9 |
B2 |
871 |
815 |
3.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4975.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4652.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.