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 |
A1 |
2755 |
2616 |
110.46 |
|
|
|
| 2 |
A1 |
759 |
721 |
45.97 |
|
|
|
| 3 |
A1 |
299 |
284 |
1.56 |
|
|
|
| 4 |
B1 |
804 |
763 |
13.06 |
|
|
|
| 5 |
B2 |
1128 |
1071 |
315.33 |
|
|
|
| 6 |
B2 |
937 |
889 |
238.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3340.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3171.6 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.