Vibrational Frequencies calculated at MP3/6-31+G**
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 |
3555 |
3308 |
17.43 |
|
|
|
2 |
A1 |
1423 |
1324 |
25.94 |
|
|
|
3 |
A1 |
608 |
566 |
13.88 |
|
|
|
4 |
E |
3666 |
3412 |
78.05 |
|
|
|
4 |
E |
3666 |
3412 |
78.05 |
|
|
|
5 |
E |
1689 |
1572 |
32.46 |
|
|
|
5 |
E |
1689 |
1572 |
32.46 |
|
|
|
6 |
E |
866 |
806 |
32.89 |
|
|
|
6 |
E |
866 |
806 |
32.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9014.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8387.9 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.