Vibrational Frequencies calculated at QCISD/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 |
438 |
421 |
25.16 |
|
|
|
2 |
A1 |
206 |
198 |
4.51 |
|
|
|
3 |
E |
423 |
406 |
91.13 |
|
|
|
3 |
E |
423 |
406 |
91.13 |
|
|
|
4 |
E |
166 |
160 |
1.26 |
|
|
|
4 |
E |
166 |
160 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 910.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 875.4 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.