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All results from a given calculation for GeCl4 (Germanium Tetrachloride)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-3914.700336
Energy at 298.15K 
HF Energy-3913.673755
Nuclear repulsion energy809.526928
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 CCSD(T)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
0.04036 0.04036 0.04036

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
Cl2 1.222 1.222 1.222
Cl3 -1.222 -1.222 1.222
Cl4 -1.222 1.222 -1.222
Cl5 1.222 -1.222 -1.222

Atom - Atom Distances (Å)
  Ge1 Cl2 Cl3 Cl4 Cl5
Ge12.11652.11652.11652.1165
Cl22.11653.45623.45623.4562
Cl32.11653.45623.45623.4562
Cl42.11653.45623.45623.4562
Cl52.11653.45623.45623.4562

picture of Germanium Tetrachloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Ge1 Cl3 109.471 Cl2 Ge1 Cl4 109.471
Cl2 Ge1 Cl5 109.471 Cl3 Ge1 Cl4 109.471
Cl3 Ge1 Cl5 109.471 Cl4 Ge1 Cl5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability