Vibrational Frequencies calculated at MP3/6-31+G**
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 |
2551 |
2373 |
0.00 |
|
|
|
2 |
Σg |
1438 |
1338 |
0.00 |
|
|
|
3 |
Σg |
561 |
522 |
0.00 |
|
|
|
4 |
Σu |
2431 |
2262 |
313.77 |
|
|
|
5 |
Σu |
1089 |
1013 |
301.96 |
|
|
|
6 |
Πg |
522 |
485 |
0.00 |
|
|
|
6 |
Πg |
522 |
485 |
0.00 |
|
|
|
7 |
Πg |
308 |
287 |
0.00 |
|
|
|
7 |
Πg |
308 |
287 |
0.00 |
|
|
|
8 |
Πu |
379 |
353 |
2.55 |
|
|
|
8 |
Πu |
379 |
353 |
2.55 |
|
|
|
9 |
Πu |
119 |
110 |
0.13 |
|
|
|
9 |
Πu |
119 |
110 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5362.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4989.9 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.