Vibrational Frequencies calculated at QCISD(TQ)/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 |
2339 |
2339 |
|
|
|
|
| 2 |
Σ |
1965 |
1965 |
|
|
|
|
| 3 |
Σ |
952 |
952 |
|
|
|
|
| 4 |
Π |
590 |
590 |
|
|
|
|
| 4 |
Π |
590 |
590 |
|
|
|
|
| 5 |
Π |
125 |
125 |
|
|
|
|
| 5 |
Π |
125 |
125 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3342.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3342.3 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.