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 |
3874 |
3681 |
167.97 |
|
|
|
2 |
Σ |
2935 |
2788 |
10.06 |
|
|
|
3 |
Σ |
1773 |
1684 |
7.62 |
|
|
|
4 |
Π |
722 |
686 |
5.40 |
|
|
|
4 |
Π |
722 |
686 |
5.40 |
|
|
|
5 |
Π |
539 |
512 |
166.90 |
|
|
|
5 |
Π |
539 |
512 |
166.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5550.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5273.9 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.