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 CH₃SH (Methanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		802
	Energy 298.15K		718
	Atomization Enthalpy 298.15K	x	23	x
	Atomization Enthalpy 0K	x	23	x
	Entropy (298.15K)	x	18	x
	Entropy at any temperature		18
	Integrated Heat Capacity	x	18	x
	Heat Capacity (Cp)	x	18	x
	Nuclear Repulsion Energy		791
	HOMO-LUMO Energies		680
	Barriers to Internal Rotation		298
Geometries	Cartesians	x	768
	Internal Coordinates	x	768	x
	Products of moments of inertia	x	760	x
	Rotational Constants	x	770	x
	Point Group		797
Vibrations	Vibrational Frequencies	fun.	760	x
	Vibrational Intensities		1220
	Zero-point energies		760
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		416
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		453
	Dipole	x	583	x
	Quadrupole		513
	Polarizability	x	534	x
Other results	Spin		0
	Number of basis functions		73
	Conformations		1