Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
1846 |
1725 |
270.03 |
|
|
|
| 2 |
A1 |
591 |
552 |
22.61 |
|
|
|
| 3 |
A1 |
320 |
299 |
0.00 |
|
|
|
| 4 |
B1 |
597 |
558 |
8.18 |
|
|
|
| 5 |
B2 |
888 |
830 |
518.96 |
|
|
|
| 6 |
B2 |
455 |
426 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2349.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2195.3 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.