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 CH₃SCH₂CH₃ (Ethane, (methylthio)-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		228
	Energy 298.15K		222
	Atomization Enthalpy 298.15K	x	166	x
	Atomization Enthalpy 0K		168
	Entropy (298.15K)	x	155	x
	Entropy at any temperature		155
	Integrated Heat Capacity	x	155	x
	Heat Capacity (Cp)	x	155	x
	Nuclear Repulsion Energy		199
	HOMO-LUMO Energies		193
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	184
	Internal Coordinates	x	183	x
	Products of moments of inertia		189
	Rotational Constants		195
	Point Group		200
Vibrations	Vibrational Frequencies	fun.	191	x
	Vibrational Intensities		195
	Zero-point energies		191
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		161
	Dipole		164
	Quadrupole		105
	Polarizability		144
Other results	Spin		0
	Number of basis functions		8
	Conformations		1