Vibrational Frequencies calculated at MP2=FULL/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' |
2093 |
1982 |
290.17 |
238.35 |
0.42 |
0.59 |
2 |
A' |
823 |
780 |
61.08 |
30.32 |
0.74 |
0.85 |
3 |
A' |
416 |
394 |
81.90 |
21.18 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1665.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1577.8 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.