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 |
A |
3229 |
3084 |
13.82 |
|
|
|
2 |
A |
1366 |
1305 |
75.80 |
|
|
|
3 |
A |
1220 |
1165 |
187.95 |
|
|
|
4 |
A |
887 |
847 |
52.57 |
|
|
|
5 |
A |
795 |
759 |
30.81 |
|
|
|
6 |
A |
419 |
401 |
2.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3957.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3780.2 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.