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 |
A' |
3166 |
3019 |
44.63 |
107.25 |
0.38 |
0.56 |
2 |
A' |
590 |
562 |
101.62 |
2.46 |
0.75 |
0.86 |
3 |
A' |
568 |
542 |
7.23 |
7.50 |
0.32 |
0.48 |
4 |
A' |
197 |
188 |
0.04 |
4.51 |
0.69 |
0.82 |
5 |
A" |
1101 |
1050 |
28.79 |
6.69 |
0.75 |
0.86 |
6 |
A" |
837 |
798 |
93.69 |
4.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3229.4 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3079.2 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.