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

using model chemistry: MP2/6-31G*

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 MP2/6-31G*
 hartrees
Energy at 0K-4146.572308
Energy at 298.15K-4146.572057
HF Energy-4146.455817
Nuclear repulsion energy226.769279
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 MP2/6-31G*
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 285 269 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 142.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 134.5 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 MP2/6-31G*
B
0.07988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.194
Ge2 0.000 0.000 -1.194

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3882
Ge22.3882

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 MP2/6-31G*
 hartrees
Energy at 0K-4146.544366
Energy at 298.15K-4146.544088
HF Energy-4146.413281
Nuclear repulsion energy222.140002
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 MP2/6-31G*
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 264 249 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 131.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 124.3 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 MP2/6-31G*
B
0.07665

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.217
Ge2 0.000 0.000 -1.217

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4333
Ge22.4333

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