Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
692 |
675 |
77.57 |
|
|
|
| 2 |
A1 |
330 |
322 |
81.61 |
|
|
|
| 3 |
E |
810 |
791 |
165.59 |
|
|
|
| 3 |
E |
810 |
791 |
165.59 |
|
|
|
| 4 |
E |
228 |
223 |
18.84 |
|
|
|
| 4 |
E |
228 |
223 |
18.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1549.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1512.4 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.