Vibrational Frequencies calculated at PM3
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 |
650 |
633 |
0.00 |
1.41 |
0.30 |
0.46 |
2 |
Ag |
274 |
267 |
0.00 |
1.34 |
0.68 |
0.81 |
3 |
B1u |
732 |
713 |
211.20 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
473 |
461 |
316.26 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
518 |
505 |
0.00 |
0.03 |
0.75 |
0.86 |
6 |
B3u |
226 |
220 |
134.77 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1437.2 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1399.8 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.