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 |
A1 |
759 |
739 |
18.65 |
11.25 |
0.19 |
0.31 |
2 |
A1 |
308 |
300 |
10.09 |
1.68 |
0.54 |
0.70 |
3 |
B2 |
736 |
717 |
54.58 |
9.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 901.4 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 877.9 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.