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 |
A1 |
870 |
819 |
54.32 |
|
|
|
2 |
A1 |
402 |
379 |
93.26 |
|
|
|
3 |
E |
1029 |
968 |
106.99 |
|
|
|
3 |
E |
1029 |
968 |
106.99 |
|
|
|
4 |
E |
293 |
276 |
18.85 |
|
|
|
4 |
E |
293 |
276 |
18.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1957.9 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1843.0 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.