Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
1091 |
1036 |
18.27 |
|
|
|
2 |
A |
632 |
600 |
33.85 |
|
|
|
3 |
A |
389 |
369 |
49.32 |
|
|
|
4 |
A |
220 |
209 |
1.31 |
|
|
|
5 |
B |
747 |
709 |
72.23 |
|
|
|
6 |
B |
560 |
532 |
63.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1819.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1727.5 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.