Vibrational Frequencies calculated at MP2/6-31G**
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 |
2812 |
2633 |
90.76 |
|
|
|
2 |
A1 |
773 |
724 |
37.47 |
|
|
|
3 |
A1 |
308 |
288 |
1.33 |
|
|
|
4 |
B1 |
830 |
777 |
21.38 |
|
|
|
5 |
B2 |
1170 |
1096 |
256.54 |
|
|
|
6 |
B2 |
955 |
894 |
226.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3423.6 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3206.2 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.