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 |
A' |
1341 |
1284 |
158.44 |
|
|
|
| 2 |
A' |
791 |
757 |
196.51 |
|
|
|
| 3 |
A' |
518 |
496 |
33.67 |
|
|
|
| 4 |
A' |
364 |
349 |
6.67 |
|
|
|
| 5 |
A" |
734 |
702 |
210.07 |
|
|
|
| 6 |
A" |
379 |
363 |
5.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2063.3 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1975.4 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.