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 |
A |
535 |
514 |
5.44 |
|
|
|
| 2 |
A |
444 |
426 |
29.76 |
|
|
|
| 3 |
A |
204 |
196 |
0.22 |
|
|
|
| 4 |
A |
93 |
89 |
0.33 |
|
|
|
| 5 |
B |
436 |
419 |
71.63 |
|
|
|
| 6 |
B |
246 |
237 |
6.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 978.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 940.7 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.