Vibrational Frequencies calculated at CISD/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' |
819 |
758 |
0.00 |
|
|
|
| 2 |
A1' |
738 |
683 |
0.00 |
|
|
|
| 3 |
A2" |
873 |
808 |
174.51 |
|
|
|
| 4 |
A2" |
420 |
389 |
66.90 |
|
|
|
| 5 |
E' |
926 |
857 |
123.38 |
|
|
|
| 5 |
E' |
926 |
857 |
123.38 |
|
|
|
| 6 |
E' |
373 |
345 |
60.47 |
|
|
|
| 6 |
E' |
373 |
345 |
60.47 |
|
|
|
| 7 |
E' |
146 |
135 |
0.12 |
|
|
|
| 7 |
E' |
146 |
135 |
0.12 |
|
|
|
| 8 |
E" |
397 |
367 |
0.00 |
|
|
|
| 8 |
E" |
397 |
367 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3265.5 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3023.2 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.