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 C₆H₆O (2,4-Cyclohexadienone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		67
	Energy 298.15K		57
	Atomization Enthalpy 298.15K		23
	Atomization Enthalpy 0K		23
	Entropy (298.15K)	x	22	x
	Entropy at any temperature		22
	Integrated Heat Capacity		22
	Heat Capacity (Cp)		22
	Nuclear Repulsion Energy		65
	HOMO-LUMO Energies		67
	Barriers to Internal Rotation		0
Geometries	Cartesians		67
	Internal Coordinates		66
	Products of moments of inertia		64
	Rotational Constants		68
	Point Group		69
Vibrations	Vibrational Frequencies		65
	Vibrational Intensities		66
	Zero-point energies		65
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		54
	Dipole		58
	Quadrupole		54
	Polarizability		59
Other results	Spin		0
	Number of basis functions		6
	Conformations		1