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 C₆H₈ (1,4-Cyclohexadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		243
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	175	x
	Atomization Enthalpy 0K	x	175	x
	Entropy (298.15K)	x	171	x
	Entropy at any temperature		171
	Integrated Heat Capacity	x	171	x
	Heat Capacity (Cp)	x	171	x
	Nuclear Repulsion Energy		229
	HOMO-LUMO Energies		230
	Barriers to Internal Rotation		0
Geometries	Cartesians		209
	Internal Coordinates	x	0	x
	Products of moments of inertia		225
	Rotational Constants		230
	Point Group		230
Vibrations	Vibrational Frequencies	fun.	226	x
	Vibrational Intensities		238
	Zero-point energies		226
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		195
	Dipole		183
	Quadrupole		173
	Polarizability		164
Other results	Spin		0
	Number of basis functions		7
	Conformations		1