Vibrational Frequencies calculated at MP2/CEP-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' |
1697 |
1611 |
189.61 |
|
|
|
2 |
A' |
963 |
914 |
2.78 |
|
|
|
3 |
A' |
776 |
737 |
39.25 |
|
|
|
4 |
A' |
371 |
352 |
198.50 |
|
|
|
5 |
A' |
270 |
257 |
4.75 |
|
|
|
6 |
A" |
354 |
336 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2215.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2103.2 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.