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 |
Σ |
1476 |
1438 |
17.75 |
201.51 |
0.31 |
0.48 |
| 2 |
Σ |
1277 |
1243 |
102.15 |
178.49 |
0.33 |
0.50 |
| 3 |
Π |
336 |
327 |
31.33 |
6.99 |
0.75 |
0.86 |
| 3 |
Π |
336 |
327 |
31.33 |
6.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1712.3 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1667.8 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.