Vibrational Frequencies calculated at MP2/6-311G*
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 |
3500 |
3326 |
16.32 |
|
|
|
2 |
A1 |
1467 |
1394 |
21.34 |
|
|
|
3 |
A1 |
622 |
591 |
7.73 |
|
|
|
4 |
E |
3607 |
3428 |
73.81 |
|
|
|
4 |
E |
3607 |
3428 |
73.81 |
|
|
|
5 |
E |
1718 |
1632 |
40.02 |
|
|
|
5 |
E |
1718 |
1632 |
40.02 |
|
|
|
6 |
E |
922 |
876 |
61.27 |
|
|
|
6 |
E |
922 |
876 |
61.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9041.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8591.7 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.