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 C₆H₁₂ (Cyclohexane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		465
	Energy 298.15K		419
	Atomization Enthalpy 298.15K	x	172	x
	Atomization Enthalpy 0K	x	331	x
	Entropy (298.15K)	x	157	x
	Entropy at any temperature		157
	Integrated Heat Capacity	x	157	x
	Heat Capacity (Cp)	x	157	x
	Nuclear Repulsion Energy		451
	HOMO-LUMO Energies		451
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	433
	Internal Coordinates	x	0	x
	Products of moments of inertia		439
	Rotational Constants		452
	Point Group		459
Vibrations	Vibrational Frequencies	fun.	455	x
	Vibrational Intensities		469
	Zero-point energies	x	455	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		10
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		340
	Dipole		350
	Quadrupole		338
	Polarizability	x	332	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		2	x