Vibrational Frequencies calculated at CISD/LANL2DZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3538 |
3262 |
0.16 |
|
|
|
2 |
A1 |
730 |
673 |
488.75 |
|
|
|
3 |
E |
3726 |
3435 |
2.52 |
|
|
|
3 |
E |
3726 |
3435 |
2.52 |
|
|
|
4 |
E |
1717 |
1583 |
40.45 |
|
|
|
4 |
E |
1717 |
1583 |
40.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7577.1 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 6984.6 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.