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 C₄H₉SH (1-Butanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		496
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		497
	HOMO-LUMO Energies		464
	Barriers to Internal Rotation		0
Geometries	Cartesians		497
	Internal Coordinates		497
	Products of moments of inertia		489
	Rotational Constants		497
	Point Group		498
Vibrations	Vibrational Frequencies		461
	Vibrational Intensities		443
	Zero-point energies		461
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		300
	Dipole		420
	Quadrupole		341
	Polarizability		356
Other results	Spin		0
	Number of basis functions		31
	Conformations		1