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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-4146.600576
Energy at 298.15K-4146.600329
HF Energy-4146.455766
Nuclear repulsion energy226.615722
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/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 288 274 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 144.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 137.2 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/6-31G*
B
0.07977

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.196
Ge2 0.000 0.000 -1.196

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3912
Ge22.3912

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/6-31G*
 hartrees
Energy at 0K-4146.577654
Energy at 298.15K-4146.577379
HF Energy-4146.413379
Nuclear repulsion energy222.398937
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/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 266 254 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 133.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 126.8 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/6-31G*
B
0.07683

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.218
Ge2 0.000 0.000 -1.218

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4365
Ge22.4365

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