Vibrational Frequencies calculated at QCISD/6-311G*
| 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 |
711 |
681 |
69.55 |
|
|
|
| 2 |
A1 |
338 |
323 |
30.62 |
|
|
|
| 3 |
E |
686 |
657 |
111.58 |
|
|
|
| 3 |
E |
686 |
657 |
111.58 |
|
|
|
| 4 |
E |
261 |
250 |
6.31 |
|
|
|
| 4 |
E |
261 |
250 |
6.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1471.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1409.0 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.