Vibrational Frequencies calculated at QCISD(T)=FULL/aug-cc-pVDZ
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 |
2429 |
2357 |
|
|
|
|
2 |
A |
740 |
718 |
|
|
|
|
3 |
A |
357 |
346 |
|
|
|
|
4 |
A |
277 |
268 |
|
|
|
|
5 |
B |
2431 |
2358 |
|
|
|
|
6 |
B |
735 |
713 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3484.2 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 3380.0 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.