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 (1-Pentanethiol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		200
	Energy 298.15K		198
	Atomization Enthalpy 298.15K	x	140	x
	Atomization Enthalpy 0K		140
	Entropy (298.15K)		141
	Entropy at any temperature		141
	Integrated Heat Capacity		141
	Heat Capacity (Cp)	x	141	x
	Nuclear Repulsion Energy		189
	HOMO-LUMO Energies		184
	Barriers to Internal Rotation		0
Geometries	Cartesians		175
	Internal Coordinates		174
	Products of moments of inertia		187
	Rotational Constants		192
	Point Group		192
Vibrations	Vibrational Frequencies		187
	Vibrational Intensities		198
	Zero-point energies		187
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		165
	Quadrupole		159
	Polarizability		151
Other results	Spin		0
	Number of basis functions		5
	Conformations		1