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 CH₂BrCH₂Cl (1-bromo-2-chloroethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		929
	Energy 298.15K		20
	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		931
	HOMO-LUMO Energies		869
	Barriers to Internal Rotation		398
Geometries	Cartesians		931
	Internal Coordinates		931
	Products of moments of inertia		915
	Rotational Constants		931
	Point Group		932
Vibrations	Vibrational Frequencies	fun.	906	x
	Vibrational Intensities		855
	Zero-point energies		906
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		693
Electronic States	Electronic states		0
Electrostatics	Atom charges		597
	Dipole		808
	Quadrupole		678
	Polarizability		703
Other results	Spin		0
	Number of basis functions		57
	Conformations		2	x