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 |
Σg |
3595 |
3328 |
0.00 |
|
|
|
2 |
Σg |
2117 |
1960 |
0.00 |
|
|
|
3 |
Σu |
3493 |
3234 |
74.34 |
|
|
|
4 |
Πg |
507 |
469 |
0.00 |
|
|
|
4 |
Πg |
507 |
469 |
0.00 |
|
|
|
5 |
Πu |
783 |
725 |
91.22 |
|
|
|
5 |
Πu |
783 |
725 |
91.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5892.6 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5455.3 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.