Vibrational Frequencies calculated at CBS-Q
| 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 |
3689 |
3689 |
287.26 |
|
|
|
| 2 |
Σ |
2533 |
2533 |
353.49 |
|
|
|
| 3 |
Σ |
1324 |
1324 |
277.21 |
|
|
|
| 4 |
Π |
638 |
638 |
5.56 |
|
|
|
| 4 |
Π |
638 |
638 |
5.56 |
|
|
|
| 5 |
Π |
594 |
594 |
73.04 |
|
|
|
| 5 |
Π |
594 |
594 |
73.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5005.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5005.0 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.