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' |
1135 |
1051 |
0.00 |
|
|
|
| 2 |
A2" |
514 |
476 |
55.77 |
|
|
|
| 3 |
E' |
1474 |
1365 |
236.85 |
|
|
|
| 3 |
E' |
1474 |
1365 |
236.85 |
|
|
|
| 4 |
E' |
543 |
503 |
39.08 |
|
|
|
| 4 |
E' |
543 |
503 |
39.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2841.6 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2630.7 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.