Vibrational Frequencies calculated at MP3/6-31+G**
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 |
3297 |
3068 |
8.10 |
|
|
|
2 |
A |
1360 |
1265 |
64.10 |
|
|
|
3 |
A |
1191 |
1109 |
207.27 |
|
|
|
4 |
A |
900 |
837 |
50.34 |
|
|
|
5 |
A |
810 |
754 |
31.98 |
|
|
|
6 |
A |
414 |
385 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3986.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3708.9 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.