Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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 |
4030 |
3883 |
29.44 |
|
|
|
2 |
Σ |
920 |
886 |
186.38 |
|
|
|
3 |
Π |
310 |
299 |
111.40 |
|
|
|
3 |
Π |
310 |
299 |
111.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2785.0 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2683.0 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.