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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
2 1 yes D*H 1Σg

State 1 (3Σg)

Jump to S2C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-4146.629922
Energy at 298.15K-4146.629682
HF Energy-4146.486516
Nuclear repulsion energy226.142552
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/6-31+G**
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 292 275 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 146.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 137.6 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/6-31+G**
B
0.07944

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.198
Ge2 0.000 0.000 -1.198

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3962
Ge22.3962

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

State 2 (1Σg)

Jump to S1C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-4146.606887
Energy at 298.15K-4146.606623
HF Energy-4146.445093
Nuclear repulsion energy222.292303
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/6-31+G**
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 274 258 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 136.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 128.9 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/6-31+G**
B
0.07675

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.219
Ge2 0.000 0.000 -1.219

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4377
Ge22.4377

picture of Germanium diatomic state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability