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' |
2207 |
2105 |
166.14 |
511.75 |
0.31 |
0.48 |
| 2 |
A' |
1188 |
1133 |
96.49 |
18.26 |
0.30 |
0.46 |
| 3 |
A' |
784 |
747 |
224.55 |
102.72 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2089.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1992.4 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.