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 |
Ag |
1457 |
1383 |
0.00 |
|
|
|
2 |
Ag |
1031 |
979 |
0.00 |
|
|
|
3 |
Ag |
597 |
567 |
0.00 |
|
|
|
4 |
Au |
353 |
336 |
3.22 |
|
|
|
5 |
Bu |
1018 |
966 |
200.27 |
|
|
|
6 |
Bu |
408 |
388 |
9.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2432.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2309.1 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.