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 |
|
A' |
3308 |
3102 |
1.25 |
|
|
|
|
A' |
638 |
598 |
11.67 |
|
|
|
|
A' |
498 |
467 |
15.11 |
|
|
|
|
A' |
192 |
180 |
0.05 |
|
|
|
|
A" |
1234 |
1157 |
66.69 |
|
|
|
|
A" |
776 |
727 |
99.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3322.6 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3115.3 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.