Vibrational Frequencies calculated at MP2=FULL/6-311G*
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 |
2664 |
2524 |
5.93 |
|
|
|
2 |
A |
937 |
887 |
0.33 |
|
|
|
3 |
A |
515 |
488 |
0.05 |
|
|
|
4 |
A |
448 |
424 |
22.95 |
|
|
|
5 |
B |
2666 |
2525 |
9.81 |
|
|
|
6 |
B |
934 |
884 |
8.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4081.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3865.5 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.