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 C₆H₅Br (bromobenzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		208
	Energy 298.15K		203
	Atomization Enthalpy 298.15K	x	137	x
	Atomization Enthalpy 0K		138
	Entropy (298.15K)		143
	Entropy at any temperature		143
	Integrated Heat Capacity		143
	Heat Capacity (Cp)		143
	Nuclear Repulsion Energy		200
	HOMO-LUMO Energies		204
	Barriers to Internal Rotation		0
Geometries	Cartesians		203
	Internal Coordinates	x	202	x
	Products of moments of inertia	x	197	x
	Rotational Constants	x	202	x
	Point Group		204
Vibrations	Vibrational Frequencies		198
	Vibrational Intensities		207
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole	x	155	x
	Quadrupole		150
	Polarizability	x	156	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		1