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 C₆H₁₄ (Hexane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		217
	Energy 298.15K		212
	Atomization Enthalpy 298.15K	x	150	x
	Atomization Enthalpy 0K	x	152	x
	Entropy (298.15K)	x	145	x
	Entropy at any temperature		145
	Integrated Heat Capacity	x	145	x
	Heat Capacity (Cp)	x	145	x
	Nuclear Repulsion Energy		207
	HOMO-LUMO Energies		203
	Barriers to Internal Rotation		0
Geometries	Cartesians		183
	Internal Coordinates	x	0	x
	Products of moments of inertia		202
	Rotational Constants		207
	Point Group		208
Vibrations	Vibrational Frequencies	fun.	204	x
	Vibrational Intensities		214
	Zero-point energies	x	204	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		173
	Dipole		177
	Quadrupole		172
	Polarizability	x	166	x
Other results	Spin		0
	Number of basis functions		5
	Conformations		1