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 CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		213
	Energy 298.15K		208
	Atomization Enthalpy 298.15K	x	150	x
	Atomization Enthalpy 0K		155
	Entropy (298.15K)		154
	Entropy at any temperature		154
	Integrated Heat Capacity		154
	Heat Capacity (Cp)	x	154	x
	Nuclear Repulsion Energy		201
	HOMO-LUMO Energies		200
	Barriers to Internal Rotation		0
Geometries	Cartesians		187
	Internal Coordinates		186
	Products of moments of inertia		196
	Rotational Constants		201
	Point Group		202
Vibrations	Vibrational Frequencies		198
	Vibrational Intensities		208
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		166
	Dipole		173
	Quadrupole		167
	Polarizability		157
Other results	Spin		0
	Number of basis functions		6
	Conformations		1