Vibrational Frequencies calculated at CCD/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 |
2263 |
2161 |
30.87 |
|
|
|
| 2 |
A1 |
1034 |
988 |
287.11 |
|
|
|
| 3 |
A1 |
885 |
845 |
55.40 |
|
|
|
| 4 |
E |
2268 |
2166 |
147.22 |
|
|
|
| 5 |
E |
2268 |
2166 |
147.22 |
|
|
|
| 6 |
E |
972 |
928 |
114.72 |
|
|
|
| 7 |
E |
972 |
928 |
114.72 |
|
|
|
| 8 |
E |
754 |
720 |
71.88 |
|
|
|
| 9 |
E |
754 |
720 |
71.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6084.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5811.6 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.