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 |
A' |
1426 |
1364 |
141.72 |
|
|
|
2 |
A' |
800 |
765 |
121.57 |
|
|
|
3 |
A' |
717 |
686 |
108.21 |
|
|
|
4 |
A' |
402 |
385 |
14.29 |
|
|
|
5 |
A' |
229 |
219 |
0.19 |
|
|
|
6 |
A" |
126 |
120 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1849.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1769.0 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.