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' |
2145 |
2038 |
299.31 |
233.86 |
0.41 |
0.58 |
2 |
A' |
818 |
778 |
65.27 |
26.65 |
0.75 |
0.85 |
3 |
A' |
415 |
395 |
80.92 |
21.29 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1689.3 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1605.1 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.