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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-4150.834842
Energy at 298.15K-4150.834596
HF Energy-4150.629017
Nuclear repulsion energy224.818996
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 CCSD(T)=FULL/cc-pVDZ
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 286 275        

Unscaled Zero Point Vibrational Energy (zpe) 142.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 137.6 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 CCSD(T)=FULL/cc-pVDZ
B
0.07851

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.205
Ge2 0.000 0.000 -1.205

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4102
Ge22.4102

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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-4150.814003
Energy at 298.15K-4150.813724
HF Energy-4150.587957
Nuclear repulsion energy220.677324
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 CCSD(T)=FULL/cc-pVDZ
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 260 251        

Unscaled Zero Point Vibrational Energy (zpe) 130.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 125.4 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 CCSD(T)=FULL/cc-pVDZ
B
0.07565

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.228
Ge2 0.000 0.000 -1.228

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4555
Ge22.4555

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