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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-2980.805511
Energy at 298.15K-2980.805682
HF Energy-2980.426254
Nuclear repulsion energy308.183912
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 CCD/3-21G*
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 423 404 58.54      
2 A1 164 157 3.34      
3 B2 409 392 131.21      

Unscaled Zero Point Vibrational Energy (zpe) 498.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 476.4 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.
Rotational Constants (cm-1) from geometry optimized at CCD/3-21G*
ABC
0.23700 0.08534 0.06274

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.725
Cl2 0.000 1.681 -0.682
Cl3 0.000 -1.681 -0.682

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3
Ge12.19182.1918
Cl22.19183.3613
Cl32.19183.3613

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 100.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability