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 CH₃CHSHCH₃ (2-Propanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		241
	Energy 298.15K		234
	Atomization Enthalpy 298.15K	x	177	x
	Atomization Enthalpy 0K	x	179	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	168	x
	Heat Capacity (Cp)	x	168	x
	Nuclear Repulsion Energy		211
	HOMO-LUMO Energies		210
	Barriers to Internal Rotation		0
Geometries	Cartesians		195
	Internal Coordinates	x	194	x
	Products of moments of inertia		202
	Rotational Constants		207
	Point Group		209
Vibrations	Vibrational Frequencies		203
	Vibrational Intensities		211
	Zero-point energies		203
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole		176
	Quadrupole		167
	Polarizability		159
Other results	Spin		0
	Number of basis functions		6
	Conformations		1