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 |
2267 |
2162 |
28.41 |
264.67 |
0.29 |
0.44 |
| 2 |
A1 |
1034 |
985 |
79.65 |
7.65 |
0.03 |
0.07 |
| 3 |
A1 |
310 |
296 |
103.20 |
0.77 |
0.71 |
0.83 |
| 4 |
E |
1222 |
1165 |
230.07 |
0.80 |
0.75 |
0.86 |
| 4 |
E |
1222 |
1165 |
230.07 |
0.80 |
0.75 |
0.86 |
| 5 |
E |
771 |
735 |
191.79 |
43.72 |
0.75 |
0.86 |
| 5 |
E |
771 |
735 |
191.79 |
43.72 |
0.75 |
0.86 |
| 6 |
E |
225 |
215 |
22.92 |
1.83 |
0.75 |
0.86 |
| 6 |
E |
225 |
215 |
22.92 |
1.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4023.6 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3836.5 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.