Vibrational Frequencies calculated at MP3=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 |
A1 |
2376 |
2229 |
73.69 |
|
|
|
2 |
A1 |
1024 |
961 |
188.53 |
|
|
|
3 |
A1 |
902 |
846 |
50.90 |
|
|
|
4 |
A1 |
328 |
308 |
21.18 |
|
|
|
5 |
A2 |
771 |
724 |
0.00 |
|
|
|
6 |
B1 |
2388 |
2241 |
193.67 |
|
|
|
7 |
B1 |
747 |
701 |
160.54 |
|
|
|
8 |
B2 |
1055 |
990 |
360.86 |
|
|
|
9 |
B2 |
944 |
886 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5267.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4942.3 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.