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 CCl₃CHO (trichloroacetaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		266
	Energy 298.15K		253
	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		275
	HOMO-LUMO Energies		262
	Barriers to Internal Rotation		0
Geometries	Cartesians		262
	Internal Coordinates		261
	Products of moments of inertia		253
	Rotational Constants		260
	Point Group		279
Vibrations	Vibrational Frequencies		257
	Vibrational Intensities		254
	Zero-point energies		257
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole		200
	Quadrupole		173
	Polarizability	x	196	x
Other results	Spin		0
	Number of basis functions		25
	Conformations		1