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 |
3495 |
3344 |
58.36 |
|
|
|
2 |
Σ |
2087 |
1997 |
5.08 |
|
|
|
3 |
Σ |
551 |
527 |
0.05 |
|
|
|
4 |
Π |
701 |
671 |
39.73 |
|
|
|
4 |
Π |
701 |
671 |
39.73 |
|
|
|
5 |
Π |
334 |
320 |
9.50 |
|
|
|
5 |
Π |
334 |
320 |
9.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4101.7 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 3924.5 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.