Vibrational Frequencies calculated at QCISD/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 |
3196 |
3009 |
12.09 |
|
|
|
| 2 |
A1 |
1526 |
1436 |
0.41 |
|
|
|
| 3 |
A1 |
742 |
699 |
13.35 |
|
|
|
| 4 |
A1 |
297 |
279 |
0.70 |
|
|
|
| 5 |
A2 |
1236 |
1164 |
0.00 |
|
|
|
| 6 |
B1 |
3275 |
3083 |
1.56 |
|
|
|
| 7 |
B1 |
940 |
885 |
1.12 |
|
|
|
| 8 |
B2 |
1366 |
1286 |
56.72 |
|
|
|
| 9 |
B2 |
808 |
760 |
115.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6692.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6299.8 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.