Vibrational Frequencies calculated at MP4=FULL/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 |
Σg |
2420 |
2327 |
|
|
|
|
| 2 |
Σg |
1428 |
1374 |
|
|
|
|
| 3 |
Σg |
550 |
529 |
|
|
|
|
| 4 |
Σu |
2310 |
2222 |
|
|
|
|
| 5 |
Σu |
1068 |
1027 |
|
|
|
|
| 6 |
Πg |
496 |
477 |
|
|
|
|
| 6 |
Πg |
496 |
477 |
|
|
|
|
| 7 |
Πg |
288 |
277 |
|
|
|
|
| 7 |
Πg |
288 |
277 |
|
|
|
|
| 8 |
Πu |
331 |
319 |
|
|
|
|
| 8 |
Πu |
331 |
319 |
|
|
|
|
| 9 |
Πu |
117 |
112 |
|
|
|
|
| 9 |
Πu |
117 |
112 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5120.2 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4923.5 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.