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 |
2352 |
2234 |
58.30 |
260.24 |
0.02 |
0.04 |
2 |
A1 |
1011 |
960 |
375.85 |
20.65 |
0.66 |
0.80 |
3 |
A1 |
558 |
530 |
79.71 |
9.59 |
0.33 |
0.49 |
4 |
E |
2363 |
2245 |
117.59 |
80.73 |
0.75 |
0.86 |
4 |
E |
2363 |
2245 |
117.59 |
80.73 |
0.75 |
0.86 |
5 |
E |
999 |
950 |
90.66 |
23.50 |
0.75 |
0.86 |
5 |
E |
999 |
950 |
90.66 |
23.50 |
0.75 |
0.86 |
6 |
E |
701 |
666 |
38.35 |
16.95 |
0.75 |
0.86 |
6 |
E |
701 |
666 |
38.35 |
16.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6023.4 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5723.4 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.