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 |
345 |
331 |
0.41 |
|
|
|
2 |
A1 |
229 |
220 |
0.40 |
|
|
|
3 |
E |
791 |
760 |
104.32 |
|
|
|
3 |
E |
791 |
760 |
104.32 |
|
|
|
4 |
E |
155 |
149 |
0.04 |
|
|
|
4 |
E |
155 |
149 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1232.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1184.7 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.