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' |
3443 |
3282 |
80.00 |
154.37 |
0.29 |
0.45 |
2 |
A' |
1289 |
1229 |
15.10 |
24.91 |
0.70 |
0.82 |
3 |
A' |
866 |
826 |
22.46 |
10.23 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2798.4 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2668.3 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.