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 C₂F₆ (hexafluoroethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		263
	Energy 298.15K		257
	Atomization Enthalpy 298.15K	x	198	x
	Atomization Enthalpy 0K	x	197	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	186	x
	Heat Capacity (Cp)		186
	Nuclear Repulsion Energy		241
	HOMO-LUMO Energies		221
	Barriers to Internal Rotation	x	250	x
Geometries	Cartesians	x	210
	Internal Coordinates	x	209	x
	Products of moments of inertia	x	225	x
	Rotational Constants	x	229	x
	Point Group		247
Vibrations	Vibrational Frequencies	fun.	225	x
	Vibrational Intensities		236
	Zero-point energies	x	225	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		205
	Dipole	x	204	x
	Quadrupole		199
	Polarizability	x	207	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1