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' |
769 |
711 |
399.92 |
|
|
|
| 2 |
A' |
754 |
697 |
57.83 |
|
|
|
| 3 |
A' |
432 |
400 |
13.34 |
|
|
|
| 4 |
A' |
351 |
325 |
17.72 |
|
|
|
| 5 |
A" |
730 |
676 |
165.00 |
|
|
|
| 6 |
A" |
279 |
258 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1657.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1533.3 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.