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All results from a given calculation for GeCl2 (Germanium dichloride)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.068461
HF Energy-0.068461
Nuclear repulsion energy50.626386
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 434 413 20.08 10.38 0.07 0.12
2 A1 145 139 14.30 6.57 0.65 0.79
3 B2 444 424 38.37 9.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 511.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 487.8 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.
Rotational Constants (cm-1) from geometry optimized at AM1
ABC
0.27931 0.08991 0.06801

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.668
Cl2 0.000 1.637 -0.628
Cl3 0.000 -1.637 -0.628

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.08822.0882
Cl22.08823.2748
Cl32.08823.2748

picture of Germanium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ge1 Cl3 103.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability