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 CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		214
	Energy 298.15K		197
	Atomization Enthalpy 298.15K	x	153	x
	Atomization Enthalpy 0K		157
	Entropy (298.15K)		155
	Entropy at any temperature		155
	Integrated Heat Capacity		155
	Heat Capacity (Cp)	x	155	x
	Nuclear Repulsion Energy		202
	HOMO-LUMO Energies		197
	Barriers to Internal Rotation		0
Geometries	Cartesians		186
	Internal Coordinates		185
	Products of moments of inertia		198
	Rotational Constants		202
	Point Group		202
Vibrations	Vibrational Frequencies	fun.	196	x
	Vibrational Intensities		204
	Zero-point energies		196
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole		169
	Quadrupole		160
	Polarizability		149
Other results	Spin		0
	Number of basis functions		3
	Conformations		2	x