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 C₆F₆ (hexafluorobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		191
	Energy 298.15K		173
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		190
	HOMO-LUMO Energies		192
	Barriers to Internal Rotation		0
Geometries	Cartesians		193
	Internal Coordinates	x	192	x
	Products of moments of inertia		184
	Rotational Constants		192
	Point Group		194
Vibrations	Vibrational Frequencies	fun.	187	x
	Vibrational Intensities		190
	Zero-point energies	x	187	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole		149
	Quadrupole	x	144	x
	Polarizability	x	165	x
Other results	Spin		0
	Number of basis functions		26
	Conformations		1