Vibrational Frequencies calculated at CID/6-311G*
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 |
2314 |
2150 |
32.62 |
|
|
|
2 |
A1 |
1055 |
980 |
301.77 |
|
|
|
3 |
A1 |
896 |
832 |
61.20 |
|
|
|
4 |
E |
2314 |
2150 |
158.85 |
|
|
|
5 |
E |
2314 |
2150 |
158.85 |
|
|
|
6 |
E |
994 |
924 |
125.26 |
|
|
|
7 |
E |
994 |
924 |
125.26 |
|
|
|
8 |
E |
765 |
711 |
75.96 |
|
|
|
9 |
E |
765 |
711 |
75.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6205.8 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5765.8 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.