Vibrational Frequencies calculated at CCD/6-31+G**
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 |
3397 |
3201 |
20.78 |
|
|
|
2 |
A1 |
1567 |
1477 |
6.79 |
|
|
|
3 |
A1 |
992 |
934 |
18.93 |
|
|
|
4 |
E |
3483 |
3282 |
5.54 |
|
|
|
4 |
E |
3483 |
3282 |
5.54 |
|
|
|
5 |
E |
1714 |
1615 |
16.01 |
|
|
|
5 |
E |
1714 |
1615 |
16.01 |
|
|
|
6 |
E |
1162 |
1095 |
24.06 |
|
|
|
6 |
E |
1162 |
1095 |
24.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9336.6 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8797.9 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.