Vibrational Frequencies calculated at MP4=FULL/aug-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 |
Ag |
3418 |
3313 |
|
|
|
|
| 2 |
Ag |
2069 |
2006 |
|
|
|
|
| 3 |
Ag |
1158 |
1122 |
|
|
|
|
| 4 |
Ag |
909 |
881 |
|
|
|
|
| 5 |
Ag |
330 |
320 |
|
|
|
|
| 6 |
Au |
941 |
912 |
|
|
|
|
| 7 |
Au |
254 |
246 |
|
|
|
|
| 8 |
Bg |
690 |
668 |
|
|
|
|
| 9 |
Bu |
3417 |
3312 |
|
|
|
|
| 10 |
Bu |
1689 |
1637 |
|
|
|
|
| 11 |
Bu |
1119 |
1084 |
|
|
|
|
| 12 |
Bu |
281 |
272 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8137.3 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 7887.5 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.