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 |
3683 |
3468 |
27.09 |
|
|
|
| 2 |
A1 |
2661 |
2506 |
93.89 |
|
|
|
| 3 |
A1 |
1699 |
1599 |
75.68 |
|
|
|
| 4 |
A1 |
1399 |
1317 |
57.99 |
|
|
|
| 5 |
A1 |
1192 |
1122 |
0.21 |
|
|
|
| 6 |
A2 |
877 |
826 |
0.00 |
|
|
|
| 7 |
B1 |
1039 |
978 |
41.79 |
|
|
|
| 8 |
B1 |
611 |
576 |
229.65 |
|
|
|
| 9 |
B2 |
3791 |
3569 |
21.42 |
|
|
|
| 10 |
B2 |
2743 |
2583 |
169.84 |
|
|
|
| 11 |
B2 |
1166 |
1097 |
41.46 |
|
|
|
| 12 |
B2 |
757 |
712 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10809.3 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 10175.9 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.