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 CS₂ (Carbon disulfide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		709
	Energy 298.15K		489
	Atomization Enthalpy 298.15K	x	72	x
	Atomization Enthalpy 0K	x	74	x
	Entropy (298.15K)	x	66	x
	Entropy at any temperature		66
	Integrated Heat Capacity	x	66	x
	Heat Capacity (Cp)	x	66	x
	Nuclear Repulsion Energy		677
	HOMO-LUMO Energies		602
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	659
	Internal Coordinates	x	659	x
	Products of moments of inertia	x	652	x
	Rotational Constants	x	661	x
	Point Group		662
Vibrations	Vibrational Frequencies	fun.	458	x
	Vibrational Intensities		667
	Zero-point energies	x	458	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		421
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		377
	Dipole	x	510	x
	Quadrupole	x	418	x
	Polarizability	x	429	x
Other results	Spin		0
	Number of basis functions		73
	Conformations		1