Vibrational Frequencies calculated at CID/3-21G
| 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 |
2246 |
2093 |
42.82 |
|
|
|
| 2 |
A1 |
1085 |
1011 |
296.86 |
|
|
|
| 3 |
A1 |
906 |
844 |
11.66 |
|
|
|
| 4 |
E |
2242 |
2089 |
166.39 |
|
|
|
| 5 |
E |
2242 |
2089 |
166.39 |
|
|
|
| 6 |
E |
923 |
860 |
113.70 |
|
|
|
| 7 |
E |
923 |
860 |
113.70 |
|
|
|
| 8 |
E |
777 |
724 |
103.34 |
|
|
|
| 9 |
E |
777 |
724 |
103.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6060.6 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5646.1 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.