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 |
2957 |
2868 |
|
|
|
|
| 2 |
A1 |
1093 |
1060 |
|
|
|
|
| 3 |
A1 |
625 |
606 |
|
|
|
|
| 4 |
E |
3024 |
2933 |
|
|
|
|
| 4 |
E |
3024 |
2933 |
|
|
|
|
| 5 |
E |
1452 |
1408 |
|
|
|
|
| 5 |
E |
1451 |
1407 |
|
|
|
|
| 6 |
E |
427 |
415 |
|
|
|
|
| 6 |
E |
427 |
414 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7239.7 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7021.8 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.