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 MgO (magnesium oxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		311
	Energy 298.15K		298
	Atomization Enthalpy 298.15K	x	230	x
	Atomization Enthalpy 0K	x	236	x
	Entropy (298.15K)	x	202	x
	Entropy at any temperature		202
	Integrated Heat Capacity	x	202	x
	Heat Capacity (Cp)	x	202	x
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		257
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	244
	Internal Coordinates	x	243	x
	Products of moments of inertia	x	266	x
	Rotational Constants	x	271	x
	Point Group		277
Vibrations	Vibrational Frequencies	fun. har.	269	x
	Vibrational Intensities		251
	Zero-point energies	x	269	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		162
	Dipole		189
	Quadrupole		180
	Polarizability	x	177	x
Other results	Spin		10
	Number of basis functions		63
	Conformations		1