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 |
A1 |
375 |
350 |
0.51 |
9.84 |
0.02 |
0.05 |
2 |
A1 |
251 |
235 |
0.29 |
2.81 |
0.21 |
0.34 |
3 |
E |
779 |
728 |
141.59 |
0.22 |
0.75 |
0.86 |
3 |
E |
779 |
728 |
141.59 |
0.22 |
0.75 |
0.86 |
4 |
E |
169 |
158 |
0.00 |
2.47 |
0.75 |
0.86 |
4 |
E |
169 |
158 |
0.00 |
2.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1260.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1178.0 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.