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 |
1320 |
1286 |
433.25 |
6.72 |
0.20 |
0.33 |
2 |
A1 |
628 |
611 |
55.36 |
1.61 |
0.10 |
0.19 |
3 |
A1 |
358 |
349 |
3.13 |
0.46 |
0.38 |
0.55 |
4 |
B1 |
453 |
441 |
137.40 |
8.43 |
0.75 |
0.86 |
5 |
B2 |
1519 |
1479 |
403.37 |
8.30 |
0.75 |
0.86 |
6 |
B2 |
326 |
318 |
11.20 |
7.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2302.2 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 2242.3 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.