Vibrational Frequencies calculated at MP2=FULL/6-31G**
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' |
1295 |
1210 |
252.74 |
389.62 |
0.24 |
0.39 |
2 |
A' |
1107 |
1035 |
208.76 |
339.15 |
0.51 |
0.68 |
3 |
A' |
282 |
263 |
47.63 |
19.10 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1341.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1253.7 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.