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' |
3861 |
3684 |
73.34 |
|
|
|
2 |
A' |
1792 |
1710 |
115.02 |
|
|
|
3 |
A' |
1349 |
1287 |
181.10 |
|
|
|
4 |
A' |
886 |
846 |
147.47 |
|
|
|
5 |
A' |
663 |
632 |
69.76 |
|
|
|
6 |
A" |
562 |
536 |
106.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4556.0 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4346.9 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.