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' |
2142 |
2035 |
323.80 |
241.62 |
0.41 |
0.59 |
2 |
A' |
872 |
828 |
70.79 |
31.24 |
0.74 |
0.85 |
3 |
A' |
525 |
499 |
127.43 |
19.89 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1769.1 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1681.0 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.