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 |
Σg |
2223 |
2223 |
0.00 |
|
|
|
2 |
Σg |
970 |
970 |
0.00 |
|
|
|
3 |
Σu |
1641 |
1641 |
313.59 |
|
|
|
4 |
Πg |
373 |
373 |
0.00 |
|
|
|
4 |
Πg |
373 |
373 |
0.00 |
|
|
|
5 |
Πu |
195 |
195 |
17.22 |
|
|
|
5 |
Πu |
195 |
195 |
17.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2986.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2986.1 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.