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

All data (experiment and calculated) in the CCCBDB for H₂S (Hydrogen sulfide)

Other names
Acide sulfhydrique; Dihydrogen monosulfide; Dihydrogen sulfide; Hepatic gas; Hydrogen sulfide; Hydrogen sulfide (H2S); Hydrogen sulfuric acid; Hydrogene sulfure; Hydrogen-sulphide-; Hydrosulfuric acid; Idrogeno solforato; Rcra waste number U135; Schwefelwasserstoff; Siarkowodor; Stink damp; Sulfur hydride; Sulfureted hydrogen; Sulfuretted hydrogen; UN 1053; Zwavelwaterstof;

INChI
InChI=1/H2S/h1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		332
	Energy 298.15K		287
	Atomization Enthalpy 298.15K	x	280	x
	Atomization Enthalpy 0K	x	288	x
	Entropy (298.15K)	x	270	x
	Entropy at any temperature		270
	Integrated Heat Capacity	x	270	x
	Heat Capacity (Cp)	x	270	x
	Nuclear Repulsion Energy		295
	HOMO-LUMO Energies		286
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	267
	Internal Coordinates	x	267	x
	Products of moments of inertia	x	260	x
	Rotational Constants	x	264	x
	Point Group		278
Vibrations	Vibrational Frequencies	x	262	x
	Vibrational Intensities		223
	Zero-point energies	x	262	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole	x	171	x
	Quadrupole		165
	Polarizability	x	151	x
Other results	Spin		12
	Number of basis functions		38
	Diagnostics		6
	Conformations		1