Vibrational Frequencies calculated at MP3=FULL/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' |
1828 |
1703 |
239.24 |
|
|
|
2 |
A' |
914 |
852 |
25.67 |
|
|
|
3 |
A' |
696 |
649 |
143.68 |
|
|
|
4 |
A' |
635 |
592 |
64.12 |
|
|
|
5 |
A' |
279 |
260 |
0.00 |
|
|
|
6 |
A" |
345 |
321 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2348.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2187.7 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.