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 C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		204
	Energy 298.15K		185
	Atomization Enthalpy 298.15K	x	142	x
	Atomization Enthalpy 0K	x	141	x
	Entropy (298.15K)		147
	Entropy at any temperature		147
	Integrated Heat Capacity		147
	Heat Capacity (Cp)	x	147	x
	Nuclear Repulsion Energy		196
	HOMO-LUMO Energies		190
	Barriers to Internal Rotation		0
Geometries	Cartesians		180
	Internal Coordinates		179
	Products of moments of inertia		193
	Rotational Constants		198
	Point Group		198
Vibrations	Vibrational Frequencies	fun.	194	x
	Vibrational Intensities		204
	Zero-point energies		194
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		165
	Dipole		171
	Quadrupole		165
	Polarizability		156
Other results	Spin		0
	Number of basis functions		5
	Conformations		1