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 |
3089 |
2887 |
53.67 |
|
|
|
| 2 |
A1 |
1143 |
1068 |
30.97 |
|
|
|
| 3 |
A1 |
617 |
576 |
19.01 |
|
|
|
| 4 |
E |
3187 |
2978 |
39.84 |
|
|
|
| 4 |
E |
3187 |
2978 |
39.84 |
|
|
|
| 5 |
E |
1520 |
1421 |
9.40 |
|
|
|
| 5 |
E |
1520 |
1421 |
9.40 |
|
|
|
| 6 |
E |
487 |
455 |
219.09 |
|
|
|
| 6 |
E |
487 |
455 |
219.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7618.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7118.6 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.