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 |
797 |
762 |
31.00 |
|
|
|
2 |
A |
593 |
567 |
0.03 |
|
|
|
3 |
A |
271 |
259 |
0.16 |
|
|
|
4 |
A |
183 |
175 |
3.94 |
|
|
|
5 |
B |
774 |
741 |
85.24 |
|
|
|
6 |
B |
308 |
295 |
12.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1463.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1399.5 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.