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 |
703 |
671 |
0.00 |
|
|
|
2 |
A1 |
303 |
289 |
165.40 |
|
|
|
3 |
E |
986 |
941 |
185.07 |
|
|
|
3 |
E |
986 |
941 |
185.07 |
|
|
|
4 |
E |
247 |
236 |
41.94 |
|
|
|
4 |
E |
247 |
236 |
41.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1736.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1657.1 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.