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 |
3264 |
3075 |
15.69 |
89.83 |
0.26 |
0.42 |
2 |
A |
1370 |
1291 |
67.70 |
5.96 |
0.72 |
0.84 |
3 |
A |
1209 |
1139 |
173.43 |
3.08 |
0.48 |
0.65 |
4 |
A |
914 |
861 |
44.24 |
5.26 |
0.68 |
0.81 |
5 |
A |
814 |
767 |
48.43 |
8.62 |
0.17 |
0.29 |
6 |
A |
414 |
390 |
1.69 |
3.00 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3992.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3761.6 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.