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 C₄H₆OS (Dihydro-2-(3H)-thiophenone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		205
	Energy 298.15K		202
	Atomization Enthalpy 298.15K	x	144	x
	Atomization Enthalpy 0K		144
	Entropy (298.15K)		145
	Entropy at any temperature		145
	Integrated Heat Capacity		145
	Heat Capacity (Cp)		145
	Nuclear Repulsion Energy		194
	HOMO-LUMO Energies		193
	Barriers to Internal Rotation		0
Geometries	Cartesians		181
	Internal Coordinates		180
	Products of moments of inertia		191
	Rotational Constants		196
	Point Group		197
Vibrations	Vibrational Frequencies		193
	Vibrational Intensities		202
	Zero-point energies		193
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		164
	Dipole		170
	Quadrupole		164
	Polarizability		155
Other results	Spin		0
	Number of basis functions		5
	Conformations		1