Vibrational Frequencies calculated at CCSD/CEP-31G*
| 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 |
1373 |
1295 |
0.00 |
|
|
|
| 2 |
Σu |
2420 |
2283 |
775.52 |
|
|
|
| 3 |
Πu |
657 |
620 |
31.48 |
|
|
|
| 3 |
Πu |
657 |
620 |
31.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2554.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2408.7 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.