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 |
A' |
1888 |
1794 |
220.28 |
1.82 |
0.52 |
0.69 |
2 |
A' |
765 |
727 |
148.90 |
3.94 |
0.33 |
0.49 |
3 |
A' |
480 |
456 |
137.32 |
12.54 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1566.2 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1488.2 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.