Vibrational Frequencies calculated at MP2/CEP-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 |
3021 |
2868 |
66.80 |
|
|
|
| 2 |
A1 |
1116 |
1059 |
5.09 |
|
|
|
| 3 |
A1 |
556 |
528 |
17.84 |
|
|
|
| 4 |
E |
3123 |
2965 |
55.47 |
|
|
|
| 4 |
E |
3123 |
2965 |
55.47 |
|
|
|
| 5 |
E |
1492 |
1416 |
1.69 |
|
|
|
| 5 |
E |
1492 |
1416 |
1.69 |
|
|
|
| 6 |
E |
461 |
438 |
223.30 |
|
|
|
| 6 |
E |
461 |
438 |
223.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7421.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7046.4 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.