Vibrational Frequencies calculated at CCSD(T)/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 |
2392 |
2332 |
0.00 |
|
|
|
2 |
A1 |
856 |
835 |
0.00 |
|
|
|
3 |
A1 |
421 |
410 |
0.00 |
|
|
|
4 |
E |
1007 |
981 |
0.00 |
|
|
|
4 |
E |
1006 |
981 |
0.00 |
|
|
|
5 |
E |
850 |
828 |
0.00 |
|
|
|
5 |
E |
850 |
828 |
0.00 |
|
|
|
6 |
E |
302 |
295 |
0.00 |
|
|
|
6 |
E |
302 |
295 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3992.8 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 3892.2 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.