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 C₆H₅F (Fluorobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		231
	Energy 298.15K		227
	Atomization Enthalpy 298.15K	x	153	x
	Atomization Enthalpy 0K		152
	Entropy (298.15K)	x	151	x
	Entropy at any temperature		151
	Integrated Heat Capacity	x	151	x
	Heat Capacity (Cp)	x	151	x
	Nuclear Repulsion Energy		219
	HOMO-LUMO Energies		115
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	210
	Internal Coordinates	x	209	x
	Products of moments of inertia	x	220	x
	Rotational Constants	x	224	x
	Point Group		224
Vibrations	Vibrational Frequencies	fun.	221	x
	Vibrational Intensities		231
	Zero-point energies	x	221	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		152
	Dipole	x	159	x
	Quadrupole	x	151	x
	Polarizability	x	184	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		1