Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
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 |
2283 |
2214 |
0.00 |
|
|
|
2 |
A1 |
1005 |
974 |
0.00 |
|
|
|
3 |
A1 |
885 |
858 |
0.00 |
|
|
|
4 |
E |
2287 |
2218 |
0.00 |
|
|
|
5 |
E |
2287 |
2218 |
0.00 |
|
|
|
6 |
E |
977 |
947 |
0.00 |
|
|
|
7 |
E |
977 |
947 |
0.00 |
|
|
|
8 |
E |
736 |
713 |
0.00 |
|
|
|
9 |
E |
735 |
713 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6085.5 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5901.1 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.