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 |
A1 |
356 |
334 |
0.31 |
|
|
|
2 |
A1 |
243 |
228 |
0.25 |
|
|
|
3 |
E |
787 |
739 |
117.91 |
|
|
|
3 |
E |
787 |
739 |
117.91 |
|
|
|
4 |
E |
168 |
157 |
0.01 |
|
|
|
4 |
E |
168 |
157 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1254.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1176.9 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.