Vibrational Frequencies calculated at CCD/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 |
4015 |
3787 |
1.13 |
|
|
|
2 |
Σ |
451 |
426 |
117.79 |
|
|
|
3 |
Π |
401 |
379 |
125.71 |
|
|
|
3 |
Π |
401 |
379 |
125.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2634.7 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2484.8 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.