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 |
826 |
765 |
0.00 |
|
|
|
| 2 |
E |
267 |
247 |
0.00 |
|
|
|
| 2 |
E |
267 |
247 |
0.00 |
|
|
|
| 3 |
T2 |
1084 |
1004 |
239.39 |
|
|
|
| 3 |
T2 |
1084 |
1004 |
239.39 |
|
|
|
| 3 |
T2 |
1084 |
1004 |
239.39 |
|
|
|
| 4 |
T2 |
395 |
366 |
58.65 |
|
|
|
| 4 |
T2 |
395 |
366 |
58.65 |
|
|
|
| 4 |
T2 |
395 |
366 |
58.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2899.1 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2684.0 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.