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 CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		237
	Energy 298.15K		226
	Atomization Enthalpy 298.15K	x	159	x
	Atomization Enthalpy 0K	x	165	x
	Entropy (298.15K)		164
	Entropy at any temperature		164
	Integrated Heat Capacity		164
	Heat Capacity (Cp)	x	164	x
	Nuclear Repulsion Energy		216
	HOMO-LUMO Energies		214
	Barriers to Internal Rotation	x	300	x
Geometries	Cartesians	x	201
	Internal Coordinates	x	200	x
	Products of moments of inertia		212
	Rotational Constants	x	217	x
	Point Group		216
Vibrations	Vibrational Frequencies	fun.	215	x
	Vibrational Intensities		228
	Zero-point energies	x	215	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		179
	Dipole	x	188	x
	Quadrupole		179
	Polarizability	x	170	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1