Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
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 |
2321 |
2139 |
58.80 |
|
|
|
2 |
A1 |
990 |
913 |
287.27 |
|
|
|
3 |
A1 |
563 |
519 |
77.67 |
|
|
|
4 |
E |
2328 |
2146 |
107.41 |
|
|
|
4 |
E |
2328 |
2146 |
107.41 |
|
|
|
5 |
E |
996 |
918 |
66.84 |
|
|
|
5 |
E |
996 |
918 |
66.84 |
|
|
|
6 |
E |
686 |
632 |
27.40 |
|
|
|
6 |
E |
686 |
632 |
27.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5946.0 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5481.0 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.