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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-4130.741009
Energy at 298.15K-4130.740693
HF Energy-4130.650353
Nuclear repulsion energy215.630008
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 233 226 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 116.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 113.0 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
0.07222

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 1.256
Ge2 0.000 0.000 -1.256

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.5130
Ge22.5130

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-4130.721767
Energy at 298.15K-4130.721412
HF Energy-4130.613573
Nuclear repulsion energy210.618830
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 206 200 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 102.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 99.7 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
0.06890

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 1.286
Ge2 0.000 0.000 -1.286

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.5728
Ge22.5728

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