Vibrational Frequencies calculated at CCSD(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 |
2387 |
2315 |
0.00 |
|
|
|
2 |
A1 |
414 |
402 |
0.00 |
|
|
|
3 |
E |
991 |
962 |
0.00 |
|
|
|
4 |
E |
991 |
962 |
0.00 |
|
|
|
4 |
E |
848 |
822 |
0.00 |
|
|
|
5 |
E |
848 |
822 |
0.00 |
|
|
|
5 |
E |
848 |
822 |
0.00 |
|
|
|
6 |
E |
296 |
287 |
0.00 |
|
|
|
6 |
E |
296 |
287 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3959.4 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3840.2 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.