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 |
A |
3682 |
3498 |
25.56 |
|
|
|
2 |
A |
3352 |
3185 |
21.99 |
|
|
|
3 |
A |
3182 |
3023 |
21.46 |
|
|
|
4 |
A |
1534 |
1458 |
7.30 |
|
|
|
5 |
A |
1378 |
1309 |
30.52 |
|
|
|
6 |
A |
1126 |
1070 |
54.93 |
|
|
|
7 |
A |
1064 |
1011 |
105.11 |
|
|
|
8 |
A |
718 |
682 |
62.49 |
|
|
|
9 |
A |
440 |
418 |
152.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8237.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7826.8 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.