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 |
914 |
861 |
150.35 |
|
|
|
| 2 |
A1 |
687 |
647 |
9.66 |
|
|
|
| 3 |
A1 |
536 |
505 |
35.73 |
|
|
|
| 4 |
B1 |
451 |
424 |
0.00 |
|
|
|
| 5 |
B2 |
642 |
605 |
0.00 |
|
|
|
| 6 |
B2 |
229 |
215 |
0.00 |
|
|
|
| 7 |
E |
932 |
878 |
450.56 |
|
|
|
| 7 |
E |
932 |
878 |
450.56 |
|
|
|
| 8 |
E |
506 |
477 |
8.75 |
|
|
|
| 8 |
E |
506 |
477 |
8.75 |
|
|
|
| 9 |
E |
348 |
328 |
0.43 |
|
|
|
| 9 |
E |
348 |
328 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3514.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3311.5 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.