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 |
3042 |
2866 |
105.66 |
|
|
|
2 |
A1 |
1138 |
1072 |
3.05 |
|
|
|
3 |
A1 |
612 |
576 |
29.34 |
|
|
|
4 |
E |
3129 |
2949 |
53.37 |
|
|
|
4 |
E |
3129 |
2949 |
53.37 |
|
|
|
5 |
E |
1500 |
1413 |
1.83 |
|
|
|
5 |
E |
1500 |
1413 |
1.83 |
|
|
|
6 |
E |
465 |
438 |
171.38 |
|
|
|
6 |
E |
465 |
438 |
171.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7489.2 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7057.1 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.