Vibrational Frequencies calculated at CISD/CEP-121G*
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 |
1398 |
1288 |
0.00 |
|
|
|
2 |
Σu |
2427 |
2238 |
848.58 |
|
|
|
3 |
Πu |
690 |
636 |
40.14 |
|
|
|
3 |
Πu |
690 |
636 |
40.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2602.4 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2398.9 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.