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

using model chemistry: MP2/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 MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-4151.208614
Energy at 298.15K-4151.208391
HF Energy-4150.777228
Nuclear repulsion energy230.816347
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 MP2/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 305 289 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 152.3 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 144.7 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 MP2/aug-cc-pVQZ
B
0.08275

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.174
Ge2 0.000 0.000 -1.174

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3477
Ge22.3477

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