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 |
Ag |
704 |
664 |
0.00 |
3.64 |
0.06 |
0.12 |
2 |
Ag |
372 |
350 |
0.00 |
0.23 |
0.34 |
0.50 |
3 |
B1u |
721 |
679 |
227.17 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
589 |
555 |
299.85 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
599 |
564 |
0.00 |
0.78 |
0.75 |
0.86 |
6 |
B3u |
296 |
279 |
191.31 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1640.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1545.5 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.