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 C₅H₁₂S (1-Butanethiol, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		199
	Energy 298.15K		195
	Atomization Enthalpy 298.15K	x	139	x
	Atomization Enthalpy 0K		139
	Entropy (298.15K)		143
	Entropy at any temperature		143
	Integrated Heat Capacity		143
	Heat Capacity (Cp)		143
	Nuclear Repulsion Energy		191
	HOMO-LUMO Energies		188
	Barriers to Internal Rotation		0
Geometries	Cartesians		177
	Internal Coordinates		176
	Products of moments of inertia		187
	Rotational Constants		192
	Point Group		193
Vibrations	Vibrational Frequencies		188
	Vibrational Intensities		197
	Zero-point energies		188
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		162
	Dipole		168
	Quadrupole		162
	Polarizability		155
Other results	Spin		0
	Number of basis functions		5
	Conformations		1