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 (Dewar Benzene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		540
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		540
	HOMO-LUMO Energies		515
	Barriers to Internal Rotation		0
Geometries	Cartesians		519
	Internal Coordinates		519
	Products of moments of inertia	x	512	x
	Rotational Constants	x	519	x
	Point Group		541
Vibrations	Vibrational Frequencies	fun.	497	x
	Vibrational Intensities		495
	Zero-point energies	x	497	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		403
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		333
	Dipole		467
	Quadrupole		382
	Polarizability		395
Other results	Spin		0
	Number of basis functions		33
	Conformations		1