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 |
771 |
713 |
82.51 |
|
|
|
| 2 |
A |
578 |
535 |
0.33 |
|
|
|
| 3 |
A |
286 |
264 |
0.34 |
|
|
|
| 4 |
A |
186 |
172 |
5.18 |
|
|
|
| 5 |
B |
744 |
688 |
167.11 |
|
|
|
| 6 |
B |
333 |
308 |
18.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1448.6 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1340.4 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.