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 |
797 |
748 |
65.28 |
|
|
|
| 2 |
A |
586 |
550 |
0.08 |
|
|
|
| 3 |
A |
274 |
257 |
0.30 |
|
|
|
| 4 |
A |
181 |
170 |
3.75 |
|
|
|
| 5 |
B |
774 |
725 |
144.16 |
|
|
|
| 6 |
B |
318 |
298 |
13.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1464.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1373.5 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.