Vibrational Frequencies calculated at CCD/6-311G**
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 |
2051 |
1959 |
0.00 |
|
|
|
2 |
Σu |
2264 |
2162 |
237.45 |
|
|
|
3 |
Πu |
693 |
661 |
339.22 |
|
|
|
3 |
Πu |
693 |
661 |
339.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2850.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2722.3 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.