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 |
A1' |
1915 |
1859 |
|
|
|
|
2 |
A2" |
700 |
680 |
|
|
|
|
3 |
E' |
1917 |
1861 |
|
|
|
|
3 |
E' |
1917 |
1861 |
|
|
|
|
4 |
E' |
744 |
722 |
|
|
|
|
4 |
E' |
744 |
722 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3968.3 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3852.0 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.