I.B.3. (II.A.2.)

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		232
	Energy 298.15K		207
	Atomization Enthalpy 298.15K	x	199	x
	Atomization Enthalpy 0K	x	208	x
	Entropy (298.15K)	x	187	x
	Entropy at any temperature		187
	Integrated Heat Capacity	x	187	x
	Heat Capacity (Cp)	x	187	x
	Nuclear Repulsion Energy		202
	HOMO-LUMO Energies		184
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	191
	Internal Coordinates	x	191	x
	Products of moments of inertia	x	197	x
	Rotational Constants	x	200	x
	Point Group		204
Vibrations	Vibrational Frequencies	x	201	x
	Vibrational Intensities		181
	Zero-point energies	x	201	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		137
	Dipole		140
	Quadrupole		133
	Polarizability		124
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		5
	Conformations		1