Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
2090 |
2002 |
|
|
|
|
| 2 |
A2" |
729 |
698 |
|
|
|
|
| 3 |
E' |
2093 |
2005 |
|
|
|
|
| 3 |
E' |
2093 |
2005 |
|
|
|
|
| 4 |
E' |
799 |
765 |
|
|
|
|
| 4 |
E' |
798 |
765 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4300.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4120.2 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.