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

using model chemistry: QCISD/3-21G*

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 QCISD/3-21G*
 hartrees
Energy at 0K-4131.191507
Energy at 298.15K-4131.191281
HF Energy-4131.008783
Nuclear repulsion energy226.295606
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 QCISD/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 304 292 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 152.1 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 146.2 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 QCISD/3-21G*
B
0.07954

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.197
Ge2 0.000 0.000 -1.197

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3946
Ge22.3946

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 QCISD/3-21G*
 hartrees
Energy at 0K-4131.168667
Energy at 298.15K-4131.168416
HF Energy-4130.967157
Nuclear repulsion energy222.583423
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 QCISD/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 284 273 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 142.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 136.5 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 QCISD/3-21G*
B
0.07696

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

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
Ge12.4345
Ge22.4345

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