Vibrational Frequencies calculated at CCSD(T)=FULL/6-31G*
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' |
863 |
838 |
|
|
|
|
2 |
A' |
626 |
608 |
|
|
|
|
3 |
A' |
363 |
352 |
|
|
|
|
4 |
A' |
190 |
185 |
|
|
|
|
5 |
A" |
792 |
768 |
|
|
|
|
6 |
A" |
456 |
442 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1644.2 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1596.0 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.