Vibrational Frequencies calculated at MP2/STO-3G
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 |
626 |
546 |
16.48 |
|
|
|
2 |
A1 |
352 |
307 |
1.07 |
|
|
|
3 |
E |
786 |
685 |
46.95 |
|
|
|
3 |
E |
786 |
685 |
46.95 |
|
|
|
4 |
E |
249 |
217 |
0.04 |
|
|
|
4 |
E |
249 |
217 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1524.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1329.1 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.