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 |
Ag |
371 |
355 |
|
|
|
|
2 |
Ag |
690 |
661 |
|
|
|
|
3 |
B1u |
681 |
652 |
|
|
|
|
4 |
B2u |
584 |
559 |
|
|
|
|
5 |
B3g |
573 |
549 |
|
|
|
|
6 |
B3u |
282 |
271 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1590.7 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1523.9 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.