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' |
979 |
923 |
0.00 |
|
|
|
| 2 |
A2" |
299 |
282 |
31.53 |
|
|
|
| 3 |
E' |
1097 |
1034 |
108.95 |
|
|
|
| 3 |
E' |
1097 |
1034 |
108.95 |
|
|
|
| 4 |
E' |
362 |
341 |
32.98 |
|
|
|
| 4 |
E' |
361 |
341 |
32.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2097.8 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1976.7 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.