Vibrational Frequencies calculated at CISD/6-311G*
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 |
3949 |
3654 |
174.97 |
|
|
|
2 |
Σ |
2901 |
2685 |
14.27 |
|
|
|
3 |
Σ |
1869 |
1730 |
41.08 |
|
|
|
4 |
Π |
763 |
706 |
1.79 |
|
|
|
4 |
Π |
763 |
706 |
1.79 |
|
|
|
5 |
Π |
476 |
441 |
156.90 |
|
|
|
5 |
Π |
476 |
441 |
156.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5599.2 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5180.9 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.