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

All data (experiment and calculated) in the CCCBDB for HBS (hydrogen boron sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K	x
	Energy 0K		244
	Energy 298.15K		226
	Atomization Enthalpy 298.15K		222
	Atomization Enthalpy 0K	x	227	x
	Entropy (298.15K)		215
	Entropy at any temperature		215
	Integrated Heat Capacity		215
	Heat Capacity (Cp)	x	215	x
	Nuclear Repulsion Energy		212
	HOMO-LUMO Energies		202
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	188
	Internal Coordinates	x	188	x
	Products of moments of inertia	x	193	x
	Rotational Constants	x	195	x
	Point Group		197
Vibrations	Vibrational Frequencies	x	193	x
	Vibrational Intensities		184
	Zero-point energies		193
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		158
	Dipole	x	149	x
	Quadrupole		144
	Polarizability		137
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		6
	Conformations		1