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 |
971 |
931 |
123.02 |
|
|
|
| 2 |
A1 |
600 |
576 |
1.50 |
|
|
|
| 3 |
A1 |
362 |
347 |
59.69 |
|
|
|
| 4 |
B1 |
320 |
307 |
0.00 |
|
|
|
| 5 |
B2 |
3164 |
3036 |
0.00 |
|
|
|
| 6 |
B2 |
250 |
240 |
0.00 |
|
|
|
| 7 |
E |
902 |
865 |
571.30 |
|
|
|
| 7 |
E |
902 |
865 |
571.30 |
|
|
|
| 8 |
E |
371 |
356 |
8.39 |
|
|
|
| 8 |
E |
371 |
356 |
8.39 |
|
|
|
| 9 |
E |
244 |
234 |
0.07 |
|
|
|
| 9 |
E |
244 |
234 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4350.3 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4174.1 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.