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 CH₃SCH₃ (Dimethyl sulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		671
	Energy 298.15K		58
	Atomization Enthalpy 298.15K	x	21	x
	Atomization Enthalpy 0K		23
	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		652
	HOMO-LUMO Energies		572
	Barriers to Internal Rotation		350
Geometries	Cartesians	x	628
	Internal Coordinates	x	628	x
	Products of moments of inertia	x	619	x
	Rotational Constants	x	629	x
	Point Group		653
Vibrations	Vibrational Frequencies	fun.	602	x
	Vibrational Intensities		793
	Zero-point energies	x	602	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		402
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		364
	Dipole	x	512	x
	Quadrupole	x	420	x
	Polarizability	x	434	x
Other results	Spin		0
	Number of basis functions		70
	Conformations		1