Vibrational Frequencies calculated at MP2/cc-pCVTZ
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 |
2271 |
2165 |
7.38 |
|
|
|
2 |
A1 |
804 |
767 |
78.80 |
|
|
|
3 |
E |
2304 |
2196 |
116.94 |
|
|
|
3 |
E |
2304 |
2196 |
116.94 |
|
|
|
4 |
E |
965 |
920 |
69.18 |
|
|
|
4 |
E |
965 |
920 |
69.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4805.7 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 4580.8 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.