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 CH₃CH₂SH (ethanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		1374
	Energy 298.15K		602
	Atomization Enthalpy 298.15K	x	21	x
	Atomization Enthalpy 0K	x	21	x
	Entropy (298.15K)	x	16	x
	Entropy at any temperature		16
	Integrated Heat Capacity	x	16	x
	Heat Capacity (Cp)	x	16	x
	Nuclear Repulsion Energy		1357
	HOMO-LUMO Energies		1203
	Barriers to Internal Rotation		749
Geometries	Cartesians	x	1319
	Internal Coordinates	x	1319	x
	Products of moments of inertia	x	1303	x
	Rotational Constants	x	1321	x
	Point Group		1359
Vibrations	Vibrational Frequencies	fun.	1267	x
	Vibrational Intensities		1409
	Zero-point energies		1267
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		151
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		787
	Dipole	x	1024	x
	Quadrupole		870
	Polarizability	x	899	x
Other results	Spin		0
	Number of basis functions		73
	Conformations		2	x