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

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		273
	Energy 298.15K		246
	Atomization Enthalpy 298.15K	x	239	x
	Atomization Enthalpy 0K	x	248	x
	Entropy (298.15K)	x	234	x
	Entropy at any temperature		234
	Integrated Heat Capacity	x	234	x
	Heat Capacity (Cp)	x	234	x
	Nuclear Repulsion Energy		236
	HOMO-LUMO Energies		215
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	208
	Internal Coordinates	x	208	x
	Products of moments of inertia	x	214	x
	Rotational Constants	x	218	x
	Point Group		219
Vibrations	Vibrational Frequencies	x	218	x
	Vibrational Intensities		201
	Zero-point energies	x	218	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		168
	Dipole		151
	Quadrupole		157
	Polarizability		138
Other results	Spin		157
	Number of basis functions		32
	Diagnostics		6
	Conformations		1