Vibrational Frequencies calculated at MP2/6-311G**
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 |
1137 |
1080 |
543.11 |
1.64 |
0.74 |
0.85 |
2 |
A1 |
798 |
758 |
32.79 |
4.29 |
0.00 |
0.01 |
3 |
A1 |
489 |
464 |
0.01 |
5.30 |
0.39 |
0.56 |
4 |
E |
1258 |
1196 |
342.43 |
0.31 |
0.75 |
0.86 |
4 |
E |
1258 |
1196 |
342.43 |
0.31 |
0.75 |
0.86 |
5 |
E |
571 |
542 |
2.84 |
1.60 |
0.75 |
0.86 |
5 |
E |
571 |
542 |
2.84 |
1.60 |
0.75 |
0.86 |
6 |
E |
360 |
342 |
0.04 |
1.81 |
0.75 |
0.86 |
6 |
E |
360 |
342 |
0.04 |
1.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3400.8 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3231.4 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.