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 CH₃CHS (Thioacetaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		692
	Energy 298.15K		633
	Atomization Enthalpy 298.15K	x	22	x
	Atomization Enthalpy 0K		22
	Entropy (298.15K)		17
	Entropy at any temperature		17
	Integrated Heat Capacity		17
	Heat Capacity (Cp)		17
	Nuclear Repulsion Energy		673
	HOMO-LUMO Energies		574
	Barriers to Internal Rotation		400
Geometries	Cartesians	x	635
	Internal Coordinates	x	572	x
	Products of moments of inertia		639
	Rotational Constants		649
	Point Group		675
Vibrations	Vibrational Frequencies		636
	Vibrational Intensities		752
	Zero-point energies		636
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		368
	Dipole		483
	Quadrupole		390
	Polarizability		434
Other results	Spin		0
	Number of basis functions		26
	Conformations		1