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 |
A' |
1049 |
987 |
68.23 |
|
|
|
2 |
A' |
701 |
659 |
159.68 |
|
|
|
3 |
A' |
532 |
501 |
37.21 |
|
|
|
4 |
A' |
386 |
363 |
2.75 |
|
|
|
5 |
A" |
1207 |
1137 |
177.69 |
|
|
|
6 |
A" |
337 |
317 |
10.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2105.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1982.3 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.