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 |
3544 |
3336 |
1.15 |
|
|
|
| 2 |
A1 |
2612 |
2459 |
1213.86 |
|
|
|
| 3 |
A1 |
1192 |
1123 |
123.55 |
|
|
|
| 4 |
A1 |
186 |
175 |
15.17 |
|
|
|
| 5 |
E |
3683 |
3467 |
4.95 |
|
|
|
| 5 |
E |
3683 |
3467 |
4.95 |
|
|
|
| 6 |
E |
1723 |
1622 |
20.87 |
|
|
|
| 6 |
E |
1723 |
1622 |
20.87 |
|
|
|
| 7 |
E |
742 |
698 |
83.24 |
|
|
|
| 7 |
E |
742 |
698 |
83.24 |
|
|
|
| 8 |
E |
244 |
230 |
24.05 |
|
|
|
| 8 |
E |
244 |
230 |
24.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10158.1 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9562.9 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.