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 SOCl₂ (thionyl chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		293
	Energy 298.15K		283
	Atomization Enthalpy 298.15K		183
	Atomization Enthalpy 0K		186
	Entropy (298.15K)		179
	Entropy at any temperature		179
	Integrated Heat Capacity		179
	Heat Capacity (Cp)		179
	Nuclear Repulsion Energy		263
	HOMO-LUMO Energies		266
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	268
	Internal Coordinates	x	267	x
	Products of moments of inertia	x	265	x
	Rotational Constants	x	269	x
	Point Group		269
Vibrations	Vibrational Frequencies	fun.	265	x
	Vibrational Intensities		277
	Zero-point energies	x	265	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole	x	194	x
	Quadrupole		179
	Polarizability		181
Other results	Spin		0
	Number of basis functions		7
	Conformations		1