Vibrational Frequencies calculated at MP3=FULL/3-21G*
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 |
2347 |
2347 |
55.02 |
|
|
|
2 |
A1 |
1003 |
1003 |
330.96 |
|
|
|
3 |
A1 |
578 |
578 |
67.21 |
|
|
|
4 |
E |
2361 |
2361 |
110.17 |
|
|
|
4 |
E |
2361 |
2361 |
110.17 |
|
|
|
5 |
E |
985 |
985 |
73.45 |
|
|
|
5 |
E |
985 |
985 |
73.45 |
|
|
|
6 |
E |
696 |
696 |
38.53 |
|
|
|
6 |
E |
696 |
696 |
38.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6006.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6006.3 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.