Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
1429 |
1347 |
207.18 |
|
|
|
| 2 |
A1 |
862 |
813 |
39.60 |
|
|
|
| 3 |
A1 |
463 |
437 |
37.22 |
|
|
|
| 4 |
E |
1002 |
945 |
222.00 |
|
|
|
| 4 |
E |
1002 |
945 |
222.00 |
|
|
|
| 5 |
E |
455 |
429 |
46.00 |
|
|
|
| 5 |
E |
455 |
429 |
46.00 |
|
|
|
| 6 |
E |
317 |
299 |
0.19 |
|
|
|
| 6 |
E |
317 |
299 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3150.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2970.9 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.