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 |
932 |
874 |
146.51 |
|
|
|
2 |
A1 |
454 |
426 |
10.63 |
|
|
|
3 |
A1 |
160 |
150 |
9.35 |
|
|
|
4 |
B1 |
241 |
226 |
74.36 |
|
|
|
5 |
B2 |
660 |
619 |
244.98 |
|
|
|
6 |
B2 |
213 |
200 |
27.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1329.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1247.6 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.