Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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 |
2302 |
2181 |
40.43 |
|
|
|
2 |
A1 |
950 |
900 |
30.48 |
|
|
|
3 |
E |
2305 |
2183 |
80.96 |
|
|
|
3 |
E |
2305 |
2183 |
80.96 |
|
|
|
4 |
E |
1049 |
994 |
14.53 |
|
|
|
4 |
E |
1049 |
994 |
14.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4980.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4717.3 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.