Vibrational Frequencies calculated at CCSD(T)/aug-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 |
2314 |
2244 |
|
|
|
|
| 2 |
A1 |
990 |
960 |
|
|
|
|
| 3 |
A1 |
863 |
837 |
|
|
|
|
| 4 |
A1 |
315 |
306 |
|
|
|
|
| 5 |
A2 |
740 |
718 |
|
|
|
|
| 6 |
B1 |
2326 |
2256 |
|
|
|
|
| 7 |
B1 |
716 |
695 |
|
|
|
|
| 8 |
B2 |
976 |
946 |
|
|
|
|
| 9 |
B2 |
906 |
879 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5072.9 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 4920.2 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.