Vibrational Frequencies calculated at wB97X-D/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3038 |
2906 |
44.90 |
|
|
|
| 2 |
A |
2996 |
2866 |
41.10 |
|
|
|
| 3 |
A |
2923 |
2796 |
0.20 |
|
|
|
| 4 |
A |
1532 |
1466 |
4.52 |
|
|
|
| 5 |
A |
1384 |
1324 |
21.14 |
|
|
|
| 6 |
A |
1381 |
1321 |
16.45 |
|
|
|
| 7 |
A |
1141 |
1091 |
10.11 |
|
|
|
| 8 |
A |
978 |
935 |
0.81 |
|
|
|
| 9 |
A |
830 |
794 |
55.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8101.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7748.8 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.