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 |
2419 |
2348 |
0.00 |
|
|
|
2 |
A1 |
424 |
412 |
0.00 |
|
|
|
3 |
E |
1045 |
1014 |
0.00 |
|
|
|
4 |
E |
1045 |
1014 |
0.00 |
|
|
|
4 |
E |
871 |
845 |
0.00 |
|
|
|
5 |
E |
870 |
845 |
0.00 |
|
|
|
5 |
E |
870 |
845 |
0.00 |
|
|
|
6 |
E |
304 |
295 |
0.00 |
|
|
|
6 |
E |
304 |
295 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4075.9 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3956.5 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.