Vibrational Frequencies calculated at MP3=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 |
A |
3294 |
3294 |
15.46 |
|
|
|
| 2 |
A |
1381 |
1381 |
79.77 |
|
|
|
| 3 |
A |
1231 |
1231 |
160.89 |
|
|
|
| 4 |
A |
901 |
901 |
46.78 |
|
|
|
| 5 |
A |
807 |
807 |
34.22 |
|
|
|
| 6 |
A |
416 |
416 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4014.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4014.4 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.