Vibrational Frequencies calculated at CCD/6-311G*
| 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 |
2313 |
2209 |
57.01 |
|
|
|
| 2 |
A1 |
1006 |
961 |
176.99 |
|
|
|
| 3 |
A1 |
881 |
842 |
72.19 |
|
|
|
| 4 |
A1 |
331 |
316 |
23.89 |
|
|
|
| 5 |
A2 |
769 |
735 |
0.00 |
|
|
|
| 6 |
B1 |
2325 |
2220 |
146.19 |
|
|
|
| 7 |
B1 |
742 |
709 |
170.49 |
|
|
|
| 8 |
B2 |
1030 |
984 |
378.10 |
|
|
|
| 9 |
B2 |
924 |
882 |
1.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5160.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4928.7 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.