return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-4146.596067
Energy at 298.15K 
HF Energy-4146.455568
Nuclear repulsion energy226.041725
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.07937

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+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
Ge12.3952
Ge22.3952

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 MP3/6-31+G**
 hartrees
Energy at 0K-4146.570323
Energy at 298.15K 
HF Energy-4146.413098
Nuclear repulsion energy221.675593
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.07633

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+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
Ge12.4383
Ge22.4383

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