Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CH₂SHCH₂SH (1,2-Ethanedithiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		252
	Energy 298.15K		233
	Atomization Enthalpy 298.15K	x	183	x
	Atomization Enthalpy 0K		183
	Entropy (298.15K)		173
	Entropy at any temperature		173
	Integrated Heat Capacity		173
	Heat Capacity (Cp)		173
	Nuclear Repulsion Energy		216
	HOMO-LUMO Energies		215
	Barriers to Internal Rotation		650
Geometries	Cartesians		201
	Internal Coordinates	x	200	x
	Products of moments of inertia	x	209	x
	Rotational Constants	x	214	x
	Point Group		214
Vibrations	Vibrational Frequencies		208
	Vibrational Intensities		219
	Zero-point energies		208
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole		182
	Quadrupole		122
	Polarizability		165
Other results	Spin		0
	Number of basis functions		7
	Conformations		1