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 CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		213
	Energy 298.15K		207
	Atomization Enthalpy 298.15K	x	149	x
	Atomization Enthalpy 0K		153
	Entropy (298.15K)		153
	Entropy at any temperature		153
	Integrated Heat Capacity		153
	Heat Capacity (Cp)	x	153	x
	Nuclear Repulsion Energy		201
	HOMO-LUMO Energies		200
	Barriers to Internal Rotation		0
Geometries	Cartesians		187
	Internal Coordinates		186
	Products of moments of inertia		196
	Rotational Constants		201
	Point Group		202
Vibrations	Vibrational Frequencies		198
	Vibrational Intensities		209
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		167
	Dipole		174
	Quadrupole		168
	Polarizability		156
Other results	Spin		0
	Number of basis functions		6
	Conformations		1