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 |
3327 |
3122 |
30.00 |
|
|
|
2 |
A1 |
1590 |
1492 |
8.84 |
|
|
|
3 |
A1 |
979 |
919 |
24.47 |
|
|
|
4 |
E |
3391 |
3182 |
0.17 |
|
|
|
4 |
E |
3391 |
3182 |
0.17 |
|
|
|
5 |
E |
1738 |
1631 |
14.96 |
|
|
|
5 |
E |
1738 |
1631 |
14.96 |
|
|
|
6 |
E |
1173 |
1101 |
28.43 |
|
|
|
6 |
E |
1173 |
1101 |
28.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9250.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8679.5 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.