Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVTZ
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 |
827 |
802 |
|
|
|
|
2 |
A1 |
400 |
388 |
|
|
|
|
3 |
E |
956 |
928 |
|
|
|
|
3 |
E |
956 |
928 |
|
|
|
|
4 |
E |
281 |
273 |
|
|
|
|
4 |
E |
281 |
273 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1851.1 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 1795.4 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.