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 C₆H₆ (Benzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		466
	Energy 298.15K		446
	Atomization Enthalpy 298.15K	x	46	x
	Atomization Enthalpy 0K	x	46	x
	Entropy (298.15K)	x	36	x
	Entropy at any temperature		36
	Integrated Heat Capacity	x	36	x
	Heat Capacity (Cp)	x	36	x
	Nuclear Repulsion Energy		466
	HOMO-LUMO Energies		451
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	449
	Internal Coordinates	x	449	x
	Products of moments of inertia	x	456	x
	Rotational Constants	x	460	x
	Point Group		464
Vibrations	Vibrational Frequencies	fun.	451	x
	Vibrational Intensities		620
	Zero-point energies	x	451	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		408
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		361
	Dipole	x	407	x
	Quadrupole	x	383	x
	Polarizability	x	412	x
Other results	Spin		0
	Number of basis functions		36
	Conformations		1