Vibrational Frequencies calculated at CISD/3-21G
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 |
2283 |
2149 |
0.00 |
|
|
|
2 |
Σg |
806 |
758 |
0.00 |
|
|
|
3 |
Σu |
2455 |
2311 |
3244.73 |
|
|
|
4 |
Σu |
1660 |
1562 |
139.37 |
|
|
|
5 |
Πg |
656 |
617 |
0.00 |
|
|
|
5 |
Πg |
656 |
617 |
0.00 |
|
|
|
6 |
Πu |
753 |
709 |
130.95 |
|
|
|
6 |
Πu |
753 |
709 |
130.95 |
|
|
|
7 |
Πu |
93 |
88 |
0.26 |
|
|
|
7 |
Πu |
93 |
88 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5103.8 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4804.2 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.