Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for MgS (magnesium sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		273
	Energy 298.15K		259
	Atomization Enthalpy 298.15K	x	190	x
	Atomization Enthalpy 0K	x	200	x
	Entropy (298.15K)	x	178	x
	Entropy at any temperature		178
	Integrated Heat Capacity	x	178	x
	Heat Capacity (Cp)	x	178	x
	Nuclear Repulsion Energy		237
	HOMO-LUMO Energies		226
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	229
	Internal Coordinates	x	228	x
	Products of moments of inertia	x	235	x
	Rotational Constants	x	239	x
	Point Group		245
Vibrations	Vibrational Frequencies	fun. har.	239	x
	Vibrational Intensities		226
	Zero-point energies	x	239	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole		175
	Quadrupole		164
	Polarizability		162
Other results	Spin		10
	Number of basis functions		24
	Conformations		1