Vibrational Frequencies calculated at CISD/6-31G*
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 |
2424 |
2244 |
2025.53 |
|
|
|
2 |
Σ |
2075 |
1921 |
52.07 |
|
|
|
3 |
Σ |
1010 |
935 |
0.02 |
|
|
|
4 |
Π |
632 |
585 |
50.11 |
|
|
|
4 |
Π |
632 |
585 |
50.11 |
|
|
|
5 |
Π |
165 |
153 |
2.56 |
|
|
|
5 |
Π |
165 |
153 |
2.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3551.6 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3288.1 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.