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 |
1181 |
1107 |
0.00 |
|
|
|
| 2 |
A1 |
421 |
395 |
0.00 |
|
|
|
| 3 |
A1 |
181 |
169 |
0.00 |
|
|
|
| 4 |
B1 |
23 |
22 |
0.00 |
|
|
|
| 5 |
B2 |
766 |
718 |
170.12 |
|
|
|
| 6 |
B2 |
308 |
289 |
5.18 |
|
|
|
| 7 |
E |
975 |
914 |
334.53 |
|
|
|
| 7 |
E |
975 |
914 |
334.53 |
|
|
|
| 8 |
E |
519 |
487 |
10.08 |
|
|
|
| 8 |
E |
519 |
487 |
10.08 |
|
|
|
| 9 |
E |
104 |
98 |
1.48 |
|
|
|
| 9 |
E |
104 |
98 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3038.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2849.1 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.