Vibrational Frequencies calculated at CCSD(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 |
3702 |
3595 |
|
|
|
|
2 |
A |
1153 |
1120 |
|
|
|
|
3 |
A |
907 |
880 |
|
|
|
|
4 |
A |
513 |
499 |
|
|
|
|
5 |
A |
371 |
360 |
|
|
|
|
6 |
A |
280 |
272 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3462.8 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 3363.0 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.