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' |
1822 |
1708 |
141.41 |
|
|
|
| 2 |
A' |
1026 |
962 |
4.70 |
|
|
|
| 3 |
A' |
834 |
782 |
41.70 |
|
|
|
| 4 |
A' |
602 |
564 |
151.83 |
|
|
|
| 5 |
A' |
340 |
319 |
0.48 |
|
|
|
| 6 |
A" |
353 |
331 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2487.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2332.5 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.