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 |
A1 |
3223 |
3024 |
1.49 |
|
|
|
2 |
A1 |
1504 |
1411 |
0.18 |
|
|
|
3 |
A1 |
597 |
560 |
5.10 |
|
|
|
4 |
A1 |
182 |
170 |
0.11 |
|
|
|
5 |
A2 |
1164 |
1092 |
0.00 |
|
|
|
6 |
B1 |
3314 |
3109 |
1.02 |
|
|
|
7 |
B1 |
834 |
783 |
4.42 |
|
|
|
8 |
B2 |
1273 |
1195 |
66.53 |
|
|
|
9 |
B2 |
672 |
630 |
69.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6381.2 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 5987.4 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.