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' |
665 |
632 |
0.00 |
8.54 |
0.06 |
0.11 |
2 |
A2" |
209 |
199 |
72.90 |
0.00 |
0.00 |
0.00 |
3 |
E' |
759 |
721 |
94.76 |
1.38 |
0.75 |
0.86 |
3 |
E' |
759 |
721 |
94.76 |
1.38 |
0.75 |
0.86 |
4 |
E' |
191 |
182 |
37.47 |
0.90 |
0.75 |
0.86 |
4 |
E' |
191 |
182 |
37.47 |
0.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1387.6 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1318.5 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.