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 |
Ag |
1679 |
1576 |
0.00 |
|
|
|
2 |
Ag |
1123 |
1054 |
0.00 |
|
|
|
3 |
Ag |
635 |
596 |
0.00 |
|
|
|
4 |
Au |
378 |
355 |
3.02 |
|
|
|
5 |
Bu |
1088 |
1021 |
172.93 |
|
|
|
6 |
Bu |
439 |
412 |
8.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2670.8 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2506.0 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.