Vibrational Frequencies calculated at CCD/6-31G**
| 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' |
1387 |
1300 |
180.59 |
|
|
|
| 2 |
A' |
863 |
809 |
183.97 |
|
|
|
| 3 |
A' |
529 |
496 |
33.12 |
|
|
|
| 4 |
A' |
373 |
350 |
6.53 |
|
|
|
| 5 |
A" |
813 |
762 |
196.50 |
|
|
|
| 6 |
A" |
375 |
352 |
6.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2170.3 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2034.9 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.