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 CH₃Cl (Methyl chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		902
	Energy 298.15K		796
	Atomization Enthalpy 298.15K	x	29	x
	Atomization Enthalpy 0K	x	30	x
	Entropy (298.15K)	x	24	x
	Entropy at any temperature		24
	Integrated Heat Capacity	x	24	x
	Heat Capacity (Cp)	x	24	x
	Nuclear Repulsion Energy		896
	HOMO-LUMO Energies		751
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	841
	Internal Coordinates	x	841	x
	Products of moments of inertia	x	861	x
	Rotational Constants	x	871	x
	Point Group		898
Vibrations	Vibrational Frequencies	fun.	869	x
	Vibrational Intensities	x	1394	x
	Zero-point energies	x	869	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		417
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		472
	Dipole	x	626	x
	Quadrupole	x	544	x
	Polarizability	x	560	x
Other results	Spin		0
	Number of basis functions		66
	Conformations		1