Vibrational Frequencies calculated at CISD/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 |
441 |
408 |
1.77 |
|
|
|
| 2 |
A1 |
237 |
219 |
0.34 |
|
|
|
| 3 |
E |
681 |
630 |
13.18 |
|
|
|
| 3 |
E |
681 |
630 |
13.18 |
|
|
|
| 4 |
E |
168 |
155 |
0.09 |
|
|
|
| 4 |
E |
168 |
155 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1187.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1098.6 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.