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 |
469 |
409 |
12.07 |
|
|
|
2 |
A1 |
213 |
185 |
13.83 |
|
|
|
3 |
E |
466 |
406 |
34.83 |
|
|
|
3 |
E |
466 |
406 |
34.83 |
|
|
|
4 |
E |
168 |
146 |
3.16 |
|
|
|
4 |
E |
168 |
146 |
3.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 974.4 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 849.6 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.