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 |
A1 |
2325 |
2231 |
66.94 |
|
|
|
2 |
A1 |
783 |
751 |
74.90 |
|
|
|
3 |
A1 |
379 |
364 |
110.26 |
|
|
|
4 |
E |
956 |
917 |
229.45 |
|
|
|
5 |
E |
816 |
783 |
25.59 |
|
|
|
4 |
E |
956 |
917 |
229.45 |
|
|
|
5 |
E |
816 |
783 |
25.59 |
|
|
|
6 |
E |
265 |
254 |
22.11 |
|
|
|
6 |
E |
265 |
254 |
22.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3779.9 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3626.8 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.