Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
796 |
750 |
63.49 |
|
|
|
2 |
A1 |
344 |
324 |
27.04 |
|
|
|
3 |
E |
786 |
740 |
105.81 |
|
|
|
3 |
E |
786 |
740 |
105.81 |
|
|
|
4 |
E |
263 |
248 |
5.31 |
|
|
|
4 |
E |
263 |
248 |
5.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1618.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1525.0 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.