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 |
2343 |
2169 |
41.99 |
|
|
|
| 2 |
A1 |
1062 |
983 |
298.26 |
|
|
|
| 3 |
A1 |
909 |
842 |
39.80 |
|
|
|
| 4 |
E |
2348 |
2174 |
202.55 |
|
|
|
| 5 |
E |
2348 |
2174 |
202.55 |
|
|
|
| 6 |
E |
993 |
920 |
122.36 |
|
|
|
| 7 |
E |
993 |
920 |
122.36 |
|
|
|
| 8 |
E |
763 |
707 |
68.97 |
|
|
|
| 9 |
E |
763 |
707 |
68.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6261.8 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5797.1 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.