Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
Σg |
2393 |
2292 |
|
|
|
|
| 2 |
Σg |
868 |
832 |
|
|
|
|
| 3 |
Σu |
2197 |
2105 |
|
|
|
|
| 4 |
Πg |
514 |
493 |
|
|
|
|
| 4 |
Πg |
514 |
493 |
|
|
|
|
| 5 |
Πu |
244 |
234 |
|
|
|
|
| 5 |
Πu |
244 |
234 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3486.7 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3340.3 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.