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 |
528 |
492 |
6.78 |
|
|
|
2 |
A |
474 |
442 |
28.07 |
|
|
|
3 |
A |
202 |
188 |
0.10 |
|
|
|
4 |
A |
91 |
85 |
0.33 |
|
|
|
5 |
B |
467 |
435 |
67.05 |
|
|
|
6 |
B |
242 |
226 |
6.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1002.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 933.9 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.