Vibrational Frequencies calculated at MP4=FULL/cc-pVTZ
| 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 |
3630 |
3495 |
|
|
|
|
| 2 |
A1 |
2605 |
2508 |
|
|
|
|
| 3 |
A1 |
1658 |
1597 |
|
|
|
|
| 4 |
A1 |
1381 |
1329 |
|
|
|
|
| 5 |
A1 |
1172 |
1128 |
|
|
|
|
| 6 |
A2 |
878 |
845 |
|
|
|
|
| 7 |
B1 |
1024 |
986 |
|
|
|
|
| 8 |
B1 |
639 |
615 |
|
|
|
|
| 9 |
B2 |
3725 |
3587 |
|
|
|
|
| 10 |
B2 |
2689 |
2589 |
|
|
|
|
| 11 |
B2 |
1147 |
1105 |
|
|
|
|
| 12 |
B2 |
738 |
711 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10642.6 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10247.8 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.