Vibrational Frequencies calculated at CCD/3-21G*
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 |
2323 |
2222 |
53.17 |
|
|
|
2 |
A1 |
995 |
952 |
323.13 |
|
|
|
3 |
A1 |
577 |
552 |
66.56 |
|
|
|
4 |
E |
2338 |
2236 |
105.94 |
|
|
|
4 |
E |
2338 |
2236 |
105.94 |
|
|
|
5 |
E |
978 |
936 |
71.34 |
|
|
|
5 |
E |
978 |
936 |
71.34 |
|
|
|
6 |
E |
693 |
662 |
37.95 |
|
|
|
6 |
E |
693 |
662 |
37.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5955.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5696.3 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.