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 |
A1 |
760 |
711 |
62.82 |
|
|
|
2 |
A1 |
335 |
314 |
46.45 |
|
|
|
3 |
E |
755 |
706 |
92.59 |
|
|
|
3 |
E |
755 |
706 |
92.59 |
|
|
|
4 |
E |
257 |
241 |
9.38 |
|
|
|
4 |
E |
257 |
241 |
9.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1560.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1459.0 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.