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

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-4151.234651
Energy at 298.15K-4151.234418
HF Energy-4150.777176
Nuclear repulsion energy229.030175
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)/aug-cc-pVQZ
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 297 285        

Unscaled Zero Point Vibrational Energy (zpe) 148.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 142.7 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 CCSD(T)/aug-cc-pVQZ
B
0.08148

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.183
Ge2 0.000 0.000 -1.183

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3659
Ge22.3659

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