Vibrational Frequencies calculated at MP2/SDD
| 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 |
654 |
631 |
56.63 |
|
|
|
| 2 |
A1 |
291 |
281 |
35.85 |
|
|
|
| 3 |
E |
635 |
613 |
98.27 |
|
|
|
| 3 |
E |
635 |
613 |
98.27 |
|
|
|
| 4 |
E |
227 |
219 |
8.43 |
|
|
|
| 4 |
E |
227 |
219 |
8.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1333.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1287.3 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.