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 CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		1047
	Energy 298.15K		227
	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		1060
	HOMO-LUMO Energies		987
	Barriers to Internal Rotation		523
Geometries	Cartesians		1048
	Internal Coordinates		1048
	Products of moments of inertia		1033
	Rotational Constants		1048
	Point Group		1062
Vibrations	Vibrational Frequencies	fun.	1026	x
	Vibrational Intensities		1028
	Zero-point energies		1026
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		604
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		664
	Dipole	x	865	x
	Quadrupole		711
	Polarizability		767
Other results	Spin		0
	Number of basis functions		59
	Conformations		2	x