Vibrational Frequencies calculated at MP4/6-31G*
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' |
3256 |
3109 |
|
|
|
|
2 |
A' |
3161 |
3018 |
|
|
|
|
3 |
A' |
2399 |
2291 |
|
|
|
|
4 |
A' |
1504 |
1436 |
|
|
|
|
5 |
A' |
1059 |
1012 |
|
|
|
|
6 |
A' |
978 |
934 |
|
|
|
|
7 |
A' |
771 |
736 |
|
|
|
|
8 |
A" |
912 |
870 |
|
|
|
|
9 |
A" |
850 |
811 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7444.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7108.4 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.