Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
1166 |
1089 |
0.00 |
|
|
|
| 2 |
A1 |
411 |
384 |
0.00 |
|
|
|
| 3 |
A1 |
175 |
163 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
23 |
0.00 |
|
|
|
| 5 |
B2 |
747 |
697 |
157.80 |
|
|
|
| 6 |
B2 |
296 |
277 |
5.11 |
|
|
|
| 7 |
E |
949 |
886 |
311.05 |
|
|
|
| 7 |
E |
949 |
886 |
311.05 |
|
|
|
| 8 |
E |
509 |
475 |
8.69 |
|
|
|
| 8 |
E |
509 |
475 |
8.69 |
|
|
|
| 9 |
E |
99 |
93 |
1.05 |
|
|
|
| 9 |
E |
99 |
93 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2966.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2769.6 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.