Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3891 |
3757 |
|
|
|
|
| 2 |
Σ |
2889 |
2789 |
|
|
|
|
| 3 |
Σ |
1822 |
1759 |
|
|
|
|
| 4 |
Π |
732 |
707 |
|
|
|
|
| 4 |
Π |
732 |
707 |
|
|
|
|
| 5 |
Π |
485 |
469 |
|
|
|
|
| 5 |
Π |
485 |
469 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5517.8 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 5328.0 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.