Vibrational Frequencies calculated at CCD/6-31G**
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 |
3900 |
3657 |
52.81 |
|
|
|
2 |
A |
2743 |
2572 |
37.69 |
|
|
|
3 |
A |
1261 |
1182 |
47.51 |
|
|
|
4 |
A |
1047 |
982 |
6.14 |
|
|
|
5 |
A |
785 |
736 |
45.60 |
|
|
|
6 |
A |
501 |
469 |
99.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5118.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4799.1 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.