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-(ethylthio)-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		202
	Energy 298.15K		182
	Atomization Enthalpy 298.15K	x	142	x
	Atomization Enthalpy 0K		141
	Entropy (298.15K)		144
	Entropy at any temperature		144
	Integrated Heat Capacity		144
	Heat Capacity (Cp)		144
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		190
	Barriers to Internal Rotation		0
Geometries	Cartesians		177
	Internal Coordinates		176
	Products of moments of inertia		189
	Rotational Constants		194
	Point Group		195
Vibrations	Vibrational Frequencies		190
	Vibrational Intensities		199
	Zero-point energies		190
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		163
	Dipole		169
	Quadrupole		163
	Polarizability		155
Other results	Spin		0
	Number of basis functions		5
	Conformations		1