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 C₄H₈OS (s-Ethyl thioacetate)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		203
	Energy 298.15K		187
	Atomization Enthalpy 298.15K	x	142	x
	Atomization Enthalpy 0K		142
	Entropy (298.15K)		142
	Entropy at any temperature		142
	Integrated Heat Capacity		142
	Heat Capacity (Cp)		142
	Nuclear Repulsion Energy		191
	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		194
Vibrations	Vibrational Frequencies		189
	Vibrational Intensities		198
	Zero-point energies		189
	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		154
Other results	Spin		0
	Number of basis functions		5
	Conformations		1