Vibrational Frequencies calculated at CISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1930 |
1785 |
186.77 |
|
|
|
| 2 |
A' |
1089 |
1008 |
8.74 |
|
|
|
| 3 |
A' |
896 |
829 |
49.49 |
|
|
|
| 4 |
A' |
703 |
651 |
196.50 |
|
|
|
| 5 |
A' |
359 |
332 |
2.21 |
|
|
|
| 6 |
A" |
386 |
357 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2681.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2481.0 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.