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 C₄H₁₀S₂ (1,4-Butanedithiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		204
	Energy 298.15K		199
	Atomization Enthalpy 298.15K	x	144	x
	Atomization Enthalpy 0K		143
	Entropy (298.15K)		146
	Entropy at any temperature		146
	Integrated Heat Capacity		146
	Heat Capacity (Cp)		146
	Nuclear Repulsion Energy		194
	HOMO-LUMO Energies		192
	Barriers to Internal Rotation		0
Geometries	Cartesians		179
	Internal Coordinates		0
	Products of moments of inertia		190
	Rotational Constants		196
	Point Group		197
Vibrations	Vibrational Frequencies		193
	Vibrational Intensities		201
	Zero-point energies		193
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		163
	Dipole		169
	Quadrupole		163
	Polarizability		154
Other results	Spin		0
	Number of basis functions		6
	Conformations		1