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 |
1195 |
1154 |
187.96 |
|
|
|
| 2 |
A1 |
644 |
623 |
46.21 |
|
|
|
| 3 |
A1 |
344 |
333 |
41.01 |
|
|
|
| 4 |
E |
762 |
736 |
187.51 |
|
|
|
| 4 |
E |
762 |
736 |
187.51 |
|
|
|
| 5 |
E |
327 |
316 |
42.91 |
|
|
|
| 5 |
E |
327 |
316 |
42.91 |
|
|
|
| 6 |
E |
230 |
222 |
0.37 |
|
|
|
| 6 |
E |
230 |
222 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2410.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2329.0 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.