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 |
A1 |
853 |
815 |
88.03 |
|
|
|
2 |
A1 |
417 |
398 |
80.77 |
|
|
|
3 |
E |
983 |
939 |
205.83 |
|
|
|
3 |
E |
983 |
939 |
205.83 |
|
|
|
4 |
E |
299 |
285 |
15.35 |
|
|
|
4 |
E |
299 |
285 |
15.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1916.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1830.2 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.