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 |
Σ |
3947 |
3696 |
196.26 |
|
|
|
2 |
Σ |
2969 |
2781 |
8.74 |
|
|
|
3 |
Σ |
1826 |
1710 |
15.83 |
|
|
|
4 |
Π |
736 |
689 |
2.46 |
|
|
|
4 |
Π |
736 |
689 |
2.46 |
|
|
|
5 |
Π |
470 |
440 |
120.62 |
|
|
|
5 |
Π |
470 |
440 |
120.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5576.8 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5222.6 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.