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 CF₃Cl (Methane, chlorotrifluoro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		680
	Energy 298.15K		40
	Atomization Enthalpy 298.15K	x	19	x
	Atomization Enthalpy 0K	x	23	x
	Entropy (298.15K)	x	18	x
	Entropy at any temperature		18
	Integrated Heat Capacity	x	18	x
	Heat Capacity (Cp)	x	18	x
	Nuclear Repulsion Energy		664
	HOMO-LUMO Energies		594
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	657
	Internal Coordinates	x	657	x
	Products of moments of inertia	x	648	x
	Rotational Constants	x	658	x
	Point Group		665
Vibrations	Vibrational Frequencies	fun.	631	x
	Vibrational Intensities	x	800	x
	Zero-point energies	x	631	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		457
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		406
	Dipole	x	551	x
	Quadrupole		465
	Polarizability	x	477	x
Other results	Spin		0
	Number of basis functions		37
	Conformations		1