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

All data (experiment and calculated) in the CCCBDB for H₂S₂ (HSSH)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		315
	Energy 298.15K		280
	Atomization Enthalpy 298.15K	x	267	x
	Atomization Enthalpy 0K	x	271	x
	Entropy (298.15K)	x	265	x
	Entropy at any temperature		265
	Integrated Heat Capacity		264
	Heat Capacity (Cp)	x	263	x
	Nuclear Repulsion Energy		277
	HOMO-LUMO Energies		267
	Barriers to Internal Rotation		17
Geometries	Cartesians	x	247
	Internal Coordinates	x	247	x
	Products of moments of inertia	x	254	x
	Rotational Constants	x	258	x
	Point Group		262
Vibrations	Vibrational Frequencies	x	257	x
	Vibrational Intensities		227
	Zero-point energies	x	257	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		186
	Dipole		178
	Quadrupole		172
	Polarizability		120
Other results	Spin		0
	Number of basis functions		34
	Diagnostics		6
	Conformations		1