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 CH₂ClI (chloroiodomethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		148
	Energy 298.15K		3
	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		151
	HOMO-LUMO Energies		141
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	151
	Internal Coordinates	x	151	x
	Products of moments of inertia	x	148	x
	Rotational Constants	x	151	x
	Point Group		152
Vibrations	Vibrational Frequencies	fun.	151	x
	Vibrational Intensities		141
	Zero-point energies	x	151	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		116
Electronic States	Electronic states		0
Electrostatics	Atom charges		92
	Dipole		127
	Quadrupole		105
	Polarizability		111
Other results	Spin		0
	Number of basis functions		12
	Conformations		1