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 |
2344 |
2209 |
39.22 |
|
|
|
2 |
A1 |
1029 |
970 |
280.96 |
|
|
|
3 |
A1 |
865 |
815 |
88.05 |
|
|
|
4 |
E |
2355 |
2219 |
167.82 |
|
|
|
5 |
E |
2355 |
2219 |
167.82 |
|
|
|
6 |
E |
1007 |
949 |
113.93 |
|
|
|
7 |
E |
1007 |
949 |
113.93 |
|
|
|
8 |
E |
737 |
695 |
60.91 |
|
|
|
9 |
E |
737 |
695 |
60.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6217.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5858.9 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.