Vibrational Frequencies calculated at QCISD(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 |
A' |
1758 |
1682 |
|
|
|
|
| 2 |
A' |
943 |
902 |
|
|
|
|
| 3 |
A' |
797 |
763 |
|
|
|
|
| 4 |
A' |
434 |
416 |
|
|
|
|
| 5 |
A' |
281 |
269 |
|
|
|
|
| 6 |
A" |
384 |
368 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2298.2 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2199.2 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.