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

All data (experiment and calculated) in the CCCBDB for D₂S (Hydrogen sulfide-d2)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		283
	Energy 298.15K		200
	Atomization Enthalpy 298.15K	x	198	x
	Atomization Enthalpy 0K	x	202	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	168	x
	Heat Capacity (Cp)	x	168	x
	Nuclear Repulsion Energy		247
	HOMO-LUMO Energies		247
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	231
	Internal Coordinates		231
	Products of moments of inertia	x	227	x
	Rotational Constants	x	231	x
	Point Group		232
Vibrations	Vibrational Frequencies	x	233	x
	Vibrational Intensities		208
	Zero-point energies	x	233	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		170
	Dipole		159
	Quadrupole		102
	Polarizability		105
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		6
	Conformations		1