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 |
A |
2795 |
2795 |
10.63 |
|
|
|
2 |
A |
948 |
948 |
2.18 |
|
|
|
3 |
A |
529 |
529 |
0.01 |
|
|
|
4 |
A |
445 |
445 |
17.18 |
|
|
|
5 |
B |
2796 |
2796 |
13.51 |
|
|
|
6 |
B |
945 |
945 |
15.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4228.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4228.5 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.