Vibrational Frequencies calculated at CCD/6-31G*
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 |
453 |
429 |
0.25 |
|
|
|
2 |
A1 |
227 |
214 |
0.34 |
|
|
|
3 |
E |
596 |
564 |
18.24 |
|
|
|
3 |
E |
596 |
564 |
18.23 |
|
|
|
4 |
E |
163 |
154 |
0.25 |
|
|
|
4 |
E |
163 |
154 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1099.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 1040.2 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.