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' |
752 |
733 |
0.00 |
8.00 |
0.00 |
0.00 |
| 2 |
A1' |
562 |
547 |
0.00 |
2.36 |
0.69 |
0.82 |
| 3 |
A2" |
860 |
837 |
473.22 |
0.00 |
0.00 |
0.00 |
| 4 |
A2" |
409 |
399 |
141.71 |
0.00 |
0.00 |
0.00 |
| 5 |
E' |
867 |
845 |
367.56 |
0.83 |
0.75 |
0.86 |
| 5 |
E' |
867 |
845 |
367.56 |
0.83 |
0.75 |
0.86 |
| 6 |
E' |
397 |
387 |
128.45 |
0.67 |
0.75 |
0.86 |
| 6 |
E' |
397 |
387 |
128.45 |
0.67 |
0.75 |
0.86 |
| 7 |
E' |
170 |
166 |
1.50 |
0.40 |
0.75 |
0.86 |
| 7 |
E' |
170 |
166 |
1.50 |
0.40 |
0.75 |
0.86 |
| 8 |
E" |
374 |
364 |
0.00 |
1.25 |
0.75 |
0.86 |
| 8 |
E" |
374 |
364 |
0.00 |
1.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3099.7 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 3019.2 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.