Vibrational Frequencies calculated at CID/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 |
3965 |
3662 |
187.26 |
|
|
|
2 |
Σ |
2965 |
2739 |
19.33 |
|
|
|
3 |
Σ |
1908 |
1763 |
41.12 |
|
|
|
4 |
Π |
759 |
701 |
1.76 |
|
|
|
4 |
Π |
759 |
701 |
1.76 |
|
|
|
5 |
Π |
556 |
514 |
140.19 |
|
|
|
5 |
Π |
556 |
514 |
140.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5734.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5296.5 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.