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' |
3517 |
3354 |
67.99 |
82.10 |
0.33 |
0.50 |
2 |
A' |
1342 |
1280 |
18.32 |
9.68 |
0.75 |
0.86 |
3 |
A' |
973 |
928 |
5.43 |
38.33 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 2916.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2780.4 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.