Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
299 |
282 |
0.00 |
|
|
|
2 |
E |
140 |
132 |
0.00 |
|
|
|
2 |
E |
140 |
132 |
0.00 |
|
|
|
3 |
T2 |
759 |
715 |
56.37 |
|
|
|
3 |
T2 |
759 |
715 |
56.36 |
|
|
|
3 |
T2 |
759 |
715 |
56.36 |
|
|
|
4 |
T2 |
202 |
190 |
0.00 |
|
|
|
4 |
T2 |
202 |
190 |
0.00 |
|
|
|
4 |
T2 |
202 |
190 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1731.9 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1630.8 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.