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 CH₂ClCHCl₂ (1,1,2-trichloroethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		238
	Energy 298.15K		220
	Atomization Enthalpy 298.15K	x	150	x
	Atomization Enthalpy 0K		154
	Entropy (298.15K)		154
	Entropy at any temperature		154
	Integrated Heat Capacity		154
	Heat Capacity (Cp)		154
	Nuclear Repulsion Energy		229
	HOMO-LUMO Energies		229
	Barriers to Internal Rotation		518
Geometries	Cartesians		222
	Internal Coordinates	x	222	x
	Products of moments of inertia		229
	Rotational Constants		232
	Point Group		233
Vibrations	Vibrational Frequencies		227
	Vibrational Intensities		251
	Zero-point energies		227
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		167
	Dipole	x	176	x
	Quadrupole		171
	Polarizability	x	176	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		2	x