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 AlS (Aluminum sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		309
	Energy 298.15K		270
	Atomization Enthalpy 298.15K	x	27	x
	Atomization Enthalpy 0K	x	32	x
	Entropy (298.15K)	x	28	x
	Entropy at any temperature		28
	Integrated Heat Capacity	x	28	x
	Heat Capacity (Cp)	x	28	x
	Nuclear Repulsion Energy		280
	HOMO-LUMO Energies		246
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	257
	Internal Coordinates	x	256	x
	Products of moments of inertia	x	249	x
	Rotational Constants	x	258	x
	Point Group		287
Vibrations	Vibrational Frequencies	fun. har.	257	x
	Vibrational Intensities		424
	Zero-point energies	x	257	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		181
	Quadrupole		175
	Polarizability		205
Other results	Spin		281
	Number of basis functions		49
	Conformations		1