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 |
799 |
750 |
65.79 |
|
|
|
2 |
A |
590 |
554 |
0.14 |
|
|
|
3 |
A |
277 |
260 |
0.37 |
|
|
|
4 |
A |
183 |
172 |
3.71 |
|
|
|
5 |
B |
774 |
727 |
148.46 |
|
|
|
6 |
B |
320 |
300 |
14.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1471.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1380.8 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.