Vibrational Frequencies calculated at QCISD/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 |
2295 |
2186 |
40.34 |
|
|
|
| 2 |
A1 |
1043 |
993 |
280.72 |
|
|
|
| 3 |
A1 |
895 |
852 |
34.48 |
|
|
|
| 4 |
E |
2304 |
2194 |
187.57 |
|
|
|
| 4 |
E |
2304 |
2194 |
187.57 |
|
|
|
| 5 |
E |
971 |
925 |
111.78 |
|
|
|
| 5 |
E |
971 |
925 |
111.78 |
|
|
|
| 6 |
E |
751 |
715 |
64.30 |
|
|
|
| 6 |
E |
751 |
715 |
64.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6143.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5850.0 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.