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 CF₃CCl₃ (1,1,1-trifluoro-2,2,2-trichloroethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		6
	Energy 298.15K		0
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		6
	HOMO-LUMO Energies		6
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	6
	Internal Coordinates	x	6	x
	Products of moments of inertia	x	6	x
	Rotational Constants	x	6	x
	Point Group		7
Vibrations	Vibrational Frequencies	fun.	6	x
	Vibrational Intensities		6
	Zero-point energies		6
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		6
	Dipole	x	6	x
	Quadrupole		5
	Polarizability	x	6	x
Other results	Spin		0
	Number of basis functions		0
	Conformations		1