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 |
A |
1021 |
958 |
0.17 |
|
|
|
2 |
A |
830 |
778 |
25.68 |
|
|
|
3 |
A |
497 |
466 |
0.17 |
|
|
|
4 |
A |
201 |
189 |
0.30 |
|
|
|
5 |
B |
894 |
839 |
37.53 |
|
|
|
6 |
B |
606 |
569 |
10.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2024.5 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1899.6 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.