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' |
1259 |
1259 |
153.68 |
|
|
|
2 |
A' |
761 |
761 |
123.55 |
|
|
|
3 |
A' |
565 |
565 |
5.35 |
|
|
|
4 |
A' |
503 |
503 |
34.27 |
|
|
|
5 |
A' |
344 |
344 |
8.84 |
|
|
|
6 |
A' |
222 |
222 |
1.80 |
|
|
|
7 |
A" |
813 |
813 |
535.91 |
|
|
|
8 |
A" |
529 |
529 |
0.03 |
|
|
|
9 |
A" |
443 |
443 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2718.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2718.7 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.