Vibrational Frequencies calculated at MP2=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 |
917 |
864 |
130.57 |
|
|
|
| 2 |
A1 |
470 |
443 |
31.19 |
|
|
|
| 3 |
E |
906 |
854 |
177.71 |
|
|
|
| 3 |
E |
906 |
854 |
177.71 |
|
|
|
| 4 |
E |
329 |
310 |
5.39 |
|
|
|
| 4 |
E |
329 |
310 |
5.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1927.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1816.3 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.