Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
2344 |
2245 |
0.00 |
|
|
|
2 |
A1 |
1004 |
961 |
0.00 |
|
|
|
3 |
A1 |
889 |
852 |
0.00 |
|
|
|
4 |
E |
2332 |
2234 |
0.00 |
|
|
|
5 |
E |
2332 |
2234 |
0.00 |
|
|
|
6 |
e |
981 |
939 |
0.00 |
|
|
|
7 |
E |
980 |
939 |
0.00 |
|
|
|
8 |
E |
734 |
703 |
0.00 |
|
|
|
9 |
E |
734 |
703 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6164.1 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5905.2 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.