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 C₆H₅Cl (chlorobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		239
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	168	x
	Atomization Enthalpy 0K		167
	Entropy (298.15K)		177
	Entropy at any temperature		177
	Integrated Heat Capacity		177
	Heat Capacity (Cp)		177
	Nuclear Repulsion Energy		224
	HOMO-LUMO Energies		223
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	218
	Internal Coordinates	x	217	x
	Products of moments of inertia	x	224	x
	Rotational Constants	x	229	x
	Point Group		229
Vibrations	Vibrational Frequencies	fun.	226	x
	Vibrational Intensities		234
	Zero-point energies	x	226	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		165
	Dipole	x	213	x
	Quadrupole		164
	Polarizability	x	170	x
Other results	Spin		0
	Number of basis functions		7
	Conformations		1