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 |
A1 |
1468 |
1378 |
248.61 |
|
|
|
2 |
A1 |
889 |
834 |
37.40 |
|
|
|
3 |
A1 |
474 |
444 |
38.75 |
|
|
|
4 |
E |
1024 |
961 |
233.23 |
|
|
|
4 |
E |
1024 |
961 |
233.23 |
|
|
|
5 |
E |
469 |
440 |
53.16 |
|
|
|
5 |
E |
469 |
440 |
53.16 |
|
|
|
6 |
E |
324 |
304 |
0.23 |
|
|
|
6 |
E |
324 |
304 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3232.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3034.1 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.