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' |
685 |
660 |
0.00 |
|
|
|
| 2 |
A2" |
258 |
248 |
25.52 |
|
|
|
| 3 |
E' |
791 |
763 |
33.04 |
|
|
|
| 3 |
E' |
791 |
763 |
33.05 |
|
|
|
| 4 |
E' |
326 |
314 |
13.85 |
|
|
|
| 4 |
E' |
326 |
314 |
13.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1588.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1531.1 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.