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All results from a given calculation for Ge2 (Germanium diatomic)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-4131.177153
Energy at 298.15K-4131.176937
HF Energy-4131.009021
Nuclear repulsion energy227.410229
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 CISD/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 Σg 313 292 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 156.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 146.0 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 CISD/3-21G*
B
0.08033

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.191
Ge2 0.000 0.000 -1.191

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3828
Ge22.3828

picture of Germanium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability