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 |
3520 |
3428 |
1.40 |
122.15 |
0.42 |
0.59 |
2 |
A1 |
1692 |
1648 |
0.02 |
60.74 |
0.67 |
0.80 |
3 |
A1 |
797 |
776 |
167.55 |
22.82 |
0.30 |
0.46 |
4 |
B1 |
542 |
528 |
69.77 |
85.14 |
0.75 |
0.86 |
5 |
B2 |
3365 |
3277 |
7.91 |
130.68 |
0.75 |
0.86 |
6 |
B2 |
325 |
316 |
127.55 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5119.6 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 4986.5 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.