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 |
3385 |
3216 |
1.44 |
|
|
|
| 2 |
A1 |
1480 |
1406 |
33.87 |
|
|
|
| 3 |
A1 |
809 |
769 |
0.05 |
|
|
|
| 4 |
E |
3505 |
3330 |
8.37 |
|
|
|
| 4 |
E |
3505 |
3330 |
8.37 |
|
|
|
| 5 |
E |
1762 |
1674 |
31.01 |
|
|
|
| 5 |
E |
1762 |
1674 |
31.01 |
|
|
|
| 6 |
E |
1039 |
987 |
42.34 |
|
|
|
| 6 |
E |
1039 |
987 |
42.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9141.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8685.7 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.