Vibrational Frequencies calculated at QCISD(T)=FULL/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3490 |
3490 |
|
|
|
|
2 |
Σ |
2277 |
2277 |
|
|
|
|
3 |
Σ |
1075 |
1075 |
|
|
|
|
4 |
Π |
596 |
596 |
|
|
|
|
4 |
Π |
596 |
596 |
|
|
|
|
5 |
Π |
384 |
384 |
|
|
|
|
5 |
Π |
384 |
384 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4401.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4401.0 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.