Vibrational Frequencies calculated at CCSD(T)/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 |
3203 |
3038 |
|
|
|
|
| 2 |
A1 |
2879 |
2731 |
|
|
|
|
| 3 |
A1 |
1517 |
1439 |
|
|
|
|
| 4 |
A1 |
1308 |
1241 |
|
|
|
|
| 5 |
B1 |
723 |
686 |
|
|
|
|
| 6 |
B1 |
511 |
485 |
|
|
|
|
| 7 |
B2 |
3284 |
3115 |
|
|
|
|
| 8 |
B2 |
923 |
876 |
|
|
|
|
| 9 |
B2 |
421 |
399 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7384.6 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7004.3 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.