Vibrational Frequencies calculated at CISD/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 |
A' |
3203 |
2963 |
30.54 |
|
|
|
| 2 |
A' |
1576 |
1458 |
0.34 |
|
|
|
| 3 |
A' |
1475 |
1365 |
62.11 |
|
|
|
| 4 |
A' |
1164 |
1077 |
182.49 |
|
|
|
| 5 |
A' |
809 |
748 |
95.32 |
|
|
|
| 6 |
A' |
407 |
376 |
1.82 |
|
|
|
| 7 |
A" |
3281 |
3036 |
16.08 |
|
|
|
| 8 |
A" |
1334 |
1234 |
5.09 |
|
|
|
| 9 |
A" |
1069 |
989 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7158.4 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6623.7 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.