Vibrational Frequencies calculated at QCISD(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 |
2388 |
2308 |
0.00 |
|
|
|
2 |
A1 |
846 |
818 |
0.00 |
|
|
|
3 |
A1 |
414 |
400 |
0.00 |
|
|
|
4 |
E |
990 |
957 |
0.00 |
|
|
|
4 |
E |
990 |
957 |
0.00 |
|
|
|
5 |
E |
848 |
820 |
0.00 |
|
|
|
5 |
E |
848 |
820 |
0.00 |
|
|
|
6 |
E |
296 |
286 |
0.00 |
|
|
|
6 |
E |
296 |
286 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3956.6 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3825.2 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.