Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3495 |
3375 |
|
|
|
|
2 |
A1 |
1082 |
1045 |
|
|
|
|
3 |
E |
3622 |
3498 |
|
|
|
|
3 |
E |
3622 |
3498 |
|
|
|
|
4 |
E |
1685 |
1627 |
|
|
|
|
4 |
E |
1685 |
1627 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7595.6 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 7334.4 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.