Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
873 |
820 |
9.22 |
|
|
|
| 2 |
A |
685 |
643 |
6.41 |
|
|
|
| 3 |
A |
347 |
325 |
0.12 |
|
|
|
| 4 |
A |
118 |
110 |
0.33 |
|
|
|
| 5 |
B |
703 |
660 |
13.69 |
|
|
|
| 6 |
B |
461 |
433 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1593.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1495.6 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.