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 |
2380 |
2273 |
62.08 |
|
|
|
2 |
A1 |
1022 |
976 |
182.51 |
|
|
|
3 |
A1 |
886 |
846 |
77.41 |
|
|
|
4 |
A1 |
331 |
316 |
23.88 |
|
|
|
5 |
A2 |
777 |
742 |
0.00 |
|
|
|
6 |
B1 |
2388 |
2281 |
160.49 |
|
|
|
7 |
B1 |
747 |
714 |
182.01 |
|
|
|
8 |
B2 |
1036 |
990 |
391.95 |
|
|
|
9 |
B2 |
935 |
893 |
4.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5251.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5015.2 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.