Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
934 |
902 |
|
|
|
|
| 2 |
Ag |
648 |
626 |
|
|
|
|
| 3 |
B1u |
670 |
647 |
|
|
|
|
| 4 |
B2u |
808 |
780 |
|
|
|
|
| 5 |
B3g |
931 |
899 |
|
|
|
|
| 6 |
B3u |
479 |
463 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2234.7 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 2157.8 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.