Vibrational Frequencies calculated at CCSD(T)/cc-pCVDZ
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 |
3784 |
3674 |
|
|
|
|
2 |
A |
1432 |
1391 |
|
|
|
|
3 |
A |
862 |
837 |
|
|
|
|
4 |
A |
329 |
319 |
|
|
|
|
5 |
B |
3782 |
3672 |
|
|
|
|
6 |
B |
1295 |
1258 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5742.7 cm
-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 5575.5 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.