Vibrational Frequencies calculated at CCD/3-21G*
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 |
346 |
331 |
0.31 |
|
|
|
2 |
A1 |
231 |
221 |
0.39 |
|
|
|
3 |
E |
804 |
769 |
108.10 |
|
|
|
3 |
E |
804 |
769 |
108.10 |
|
|
|
4 |
E |
157 |
150 |
0.05 |
|
|
|
4 |
E |
157 |
150 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1249.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1195.1 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.