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

All data (experiment and calculated) in the CCCBDB for BeS (beryllium sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		235
	Energy 298.15K		210
	Atomization Enthalpy 298.15K	x	202	x
	Atomization Enthalpy 0K	x	217	x
	Entropy (298.15K)	x	190	x
	Entropy at any temperature		190
	Integrated Heat Capacity	x	190	x
	Heat Capacity (Cp)	x	190	x
	Nuclear Repulsion Energy		205
	HOMO-LUMO Energies		187
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	192
	Internal Coordinates	x	192	x
	Products of moments of inertia	x	200	x
	Rotational Constants	x	204	x
	Point Group		207
Vibrations	Vibrational Frequencies	x	203	x
	Vibrational Intensities		183
	Zero-point energies	x	203	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		138
	Dipole		142
	Quadrupole		138
	Polarizability		125
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		5
	Conformations		1