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 |
777 |
747 |
32.08 |
|
|
|
| 2 |
A |
593 |
570 |
0.03 |
|
|
|
| 3 |
A |
268 |
258 |
0.24 |
|
|
|
| 4 |
A |
182 |
175 |
3.77 |
|
|
|
| 5 |
B |
753 |
724 |
93.88 |
|
|
|
| 6 |
B |
302 |
290 |
11.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1437.6 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1381.7 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.