Vibrational Frequencies calculated at CCSD(T)=FULL/daug-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 |
Σ |
3454 |
3454 |
|
|
|
|
| 2 |
Σ |
2290 |
2290 |
|
|
|
|
| 3 |
Σ |
1083 |
1083 |
|
|
|
|
| 4 |
Π |
607 |
607 |
|
|
|
|
| 4 |
Π |
607 |
607 |
|
|
|
|
| 5 |
Π |
362 |
362 |
|
|
|
|
| 5 |
Π |
362 |
362 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4382.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4382.0 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.