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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-4131.188110
Energy at 298.15K-4131.187888
HF Energy-4131.008869
Nuclear repulsion energy226.658674
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/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 307 294 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 153.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 146.8 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 CCD/3-21G*
B
0.07980

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.195
Ge2 0.000 0.000 -1.195

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3907
Ge22.3907

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/3-21G*
 hartrees
Energy at 0K-4131.164756
Energy at 298.15K-4131.164511
HF Energy-4130.967314
Nuclear repulsion energy223.174354
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/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 288 276 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 144.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 137.9 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/3-21G*
B
0.07736

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.214
Ge2 0.000 0.000 -1.214

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4280
Ge22.4280

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