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 |
2793 |
2602 |
7.26 |
|
|
|
2 |
A |
948 |
883 |
2.05 |
|
|
|
3 |
A |
524 |
488 |
0.00 |
|
|
|
4 |
A |
436 |
406 |
18.98 |
|
|
|
5 |
B |
2795 |
2603 |
9.32 |
|
|
|
6 |
B |
941 |
877 |
17.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4218.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3929.7 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.