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 |
849 |
809 |
69.69 |
|
|
|
| 2 |
A1 |
410 |
391 |
69.63 |
|
|
|
| 3 |
E |
994 |
946 |
168.68 |
|
|
|
| 3 |
E |
994 |
946 |
168.68 |
|
|
|
| 4 |
E |
288 |
274 |
12.73 |
|
|
|
| 4 |
E |
288 |
274 |
12.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1911.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1820.4 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.