Vibrational Frequencies calculated at CCD/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2084 |
1974 |
0.00 |
|
|
|
2 |
Σu |
2305 |
2183 |
177.57 |
|
|
|
3 |
Πu |
737 |
698 |
304.75 |
|
|
|
3 |
Πu |
737 |
698 |
304.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2931.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2776.3 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.