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 |
Σ |
2378 |
2222 |
1061.59 |
|
|
|
| 2 |
Σ |
1942 |
1815 |
4.26 |
|
|
|
| 3 |
Σ |
957 |
894 |
0.01 |
|
|
|
| 4 |
Π |
598 |
559 |
23.19 |
|
|
|
| 4 |
Π |
598 |
559 |
23.19 |
|
|
|
| 5 |
Π |
187 |
175 |
7.78 |
|
|
|
| 5 |
Π |
187 |
175 |
7.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3423.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3199.0 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.