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 |
870 |
816 |
77.50 |
|
|
|
2 |
A1 |
418 |
392 |
74.86 |
|
|
|
3 |
E |
1016 |
953 |
180.44 |
|
|
|
3 |
E |
1016 |
953 |
180.44 |
|
|
|
4 |
E |
293 |
275 |
13.48 |
|
|
|
4 |
E |
293 |
275 |
13.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1952.8 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1832.3 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.