Vibrational Frequencies calculated at MP2/CEP-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 |
723 |
699 |
100.68 |
|
|
|
| 2 |
A1 |
353 |
341 |
32.51 |
|
|
|
| 3 |
E |
715 |
691 |
149.84 |
|
|
|
| 3 |
E |
715 |
691 |
149.84 |
|
|
|
| 4 |
E |
260 |
251 |
7.23 |
|
|
|
| 4 |
E |
260 |
251 |
7.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1513.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1462.3 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.