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 |
A' |
927 |
889 |
89.45 |
|
|
|
| 2 |
A' |
768 |
737 |
67.13 |
|
|
|
| 3 |
A' |
308 |
296 |
35.72 |
|
|
|
| 4 |
A' |
217 |
208 |
17.92 |
|
|
|
| 5 |
A" |
991 |
950 |
1169.43 |
|
|
|
| 6 |
A" |
377 |
362 |
5.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1793.5 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1720.9 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.