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 C₆H₅COOH (benzoic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		241
	Energy 298.15K		235
	Atomization Enthalpy 298.15K		160
	Atomization Enthalpy 0K		163
	Entropy (298.15K)		167
	Entropy at any temperature		167
	Integrated Heat Capacity		167
	Heat Capacity (Cp)	x	167	x
	Nuclear Repulsion Energy		232
	HOMO-LUMO Energies		71
	Barriers to Internal Rotation		300
Geometries	Cartesians		223
	Internal Coordinates		222
	Products of moments of inertia		233
	Rotational Constants		237
	Point Group		237
Vibrations	Vibrational Frequencies		230
	Vibrational Intensities		243
	Zero-point energies		230
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		162
	Quadrupole		146
	Polarizability		164
Other results	Spin		0
	Number of basis functions		7
	Conformations		1