Vibrational Frequencies calculated at QCISD/6-311G**
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 |
2391 |
2281 |
69.63 |
|
|
|
2 |
A1 |
503 |
480 |
35.73 |
|
|
|
3 |
A1 |
263 |
251 |
14.16 |
|
|
|
4 |
E |
848 |
809 |
191.94 |
|
|
|
4 |
E |
848 |
809 |
191.94 |
|
|
|
5 |
E |
613 |
585 |
160.35 |
|
|
|
5 |
E |
613 |
585 |
160.35 |
|
|
|
6 |
E |
187 |
179 |
3.32 |
|
|
|
6 |
E |
187 |
179 |
3.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3227.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3079.0 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.