Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
3106 |
2929 |
10.56 |
|
|
|
| 2 |
A1 |
1264 |
1192 |
3.59 |
|
|
|
| 3 |
A1 |
539 |
509 |
12.43 |
|
|
|
| 4 |
E |
3203 |
3021 |
10.40 |
|
|
|
| 4 |
E |
3203 |
3021 |
10.40 |
|
|
|
| 5 |
E |
1493 |
1408 |
5.46 |
|
|
|
| 5 |
E |
1493 |
1408 |
5.46 |
|
|
|
| 6 |
E |
642 |
605 |
2.13 |
|
|
|
| 6 |
E |
642 |
605 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7792.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7348.4 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.