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 |
3193 |
3022 |
0.55 |
|
|
|
| 2 |
A1 |
2302 |
2179 |
38.05 |
|
|
|
| 3 |
A1 |
1462 |
1384 |
3.14 |
|
|
|
| 4 |
A1 |
993 |
940 |
17.89 |
|
|
|
| 5 |
A1 |
944 |
893 |
37.40 |
|
|
|
| 6 |
A2 |
745 |
705 |
0.00 |
|
|
|
| 7 |
B1 |
806 |
763 |
44.29 |
|
|
|
| 8 |
B1 |
421 |
398 |
16.94 |
|
|
|
| 9 |
B2 |
3284 |
3109 |
0.92 |
|
|
|
| 10 |
B2 |
2327 |
2202 |
113.76 |
|
|
|
| 11 |
B2 |
862 |
816 |
74.03 |
|
|
|
| 12 |
B2 |
488 |
462 |
6.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8913.4 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8436.5 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.