Vibrational Frequencies calculated at AM1
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 |
327 |
312 |
17.29 |
0.00 |
0.19 |
0.32 |
2 |
A1 |
320 |
305 |
0.00 |
4.03 |
0.13 |
0.24 |
3 |
E |
821 |
783 |
78.92 |
0.04 |
0.75 |
0.86 |
3 |
E |
821 |
783 |
78.92 |
0.04 |
0.75 |
0.86 |
4 |
E |
166 |
158 |
0.16 |
3.66 |
0.75 |
0.86 |
4 |
E |
166 |
158 |
0.16 |
3.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1309.9 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1249.0 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.