Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All data (experiment and calculated) in the CCCBDB for GeC (Germanium monocarbide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		961
	Energy 298.15K		315
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		959
	HOMO-LUMO Energies		887
	Barriers to Internal Rotation		0
Geometries	Cartesians		958
	Internal Coordinates		958
	Products of moments of inertia		942
	Rotational Constants		957
	Point Group		964
Vibrations	Vibrational Frequencies		952
	Vibrational Intensities		859
	Zero-point energies		952
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		241
Electronic States	Electronic states	x	316
Electrostatics	Atom charges		612
	Dipole		802
	Quadrupole		675
	Polarizability		658
Other results	Spin		647
	Number of basis functions		60
	Conformations		1