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 |
2231 |
2127 |
1.04 |
319.41 |
0.05 |
0.09 |
2 |
A1 |
801 |
763 |
139.15 |
19.15 |
0.72 |
0.84 |
3 |
A1 |
428 |
408 |
44.14 |
10.63 |
0.49 |
0.66 |
4 |
E |
2234 |
2130 |
0.75 |
228.75 |
0.75 |
0.86 |
4 |
E |
2234 |
2130 |
0.75 |
228.75 |
0.75 |
0.86 |
5 |
E |
819 |
780 |
23.88 |
106.84 |
0.75 |
0.86 |
5 |
E |
819 |
780 |
23.88 |
106.84 |
0.75 |
0.86 |
6 |
E |
555 |
529 |
49.15 |
15.37 |
0.75 |
0.86 |
6 |
E |
555 |
529 |
49.15 |
15.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5336.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5088.3 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.