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 CH₃Br (methyl bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		724
	Energy 298.15K		55
	Atomization Enthalpy 298.15K	x	14	x
	Atomization Enthalpy 0K	x	14	x
	Entropy (298.15K)	x	3	x
	Entropy at any temperature		3
	Integrated Heat Capacity	x	3	x
	Heat Capacity (Cp)	x	3	x
	Nuclear Repulsion Energy		710
	HOMO-LUMO Energies		604
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	704
	Internal Coordinates	x	704	x
	Products of moments of inertia	x	695	x
	Rotational Constants	x	704	x
	Point Group		711
Vibrations	Vibrational Frequencies	fun.	697	x
	Vibrational Intensities		833
	Zero-point energies	x	697	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		310
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		409
	Dipole	x	512	x
	Quadrupole	x	420	x
	Polarizability	x	433	x
Other results	Spin		0
	Number of basis functions		35
	Conformations		1