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 C₃H₈S₂ (1,3-Propanedithiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		223
	Energy 298.15K		212
	Atomization Enthalpy 298.15K	x	154	x
	Atomization Enthalpy 0K		159
	Entropy (298.15K)		158
	Entropy at any temperature		158
	Integrated Heat Capacity		158
	Heat Capacity (Cp)		158
	Nuclear Repulsion Energy		206
	HOMO-LUMO Energies		206
	Barriers to Internal Rotation		0
Geometries	Cartesians		193
	Internal Coordinates		192
	Products of moments of inertia		201
	Rotational Constants		206
	Point Group		207
Vibrations	Vibrational Frequencies		203
	Vibrational Intensities		212
	Zero-point energies		203
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		173
	Dipole		179
	Quadrupole		172
	Polarizability		162
Other results	Spin		0
	Number of basis functions		6
	Conformations		1