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 B₂H₆ (Diborane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		699
	Energy 298.15K		662
	Atomization Enthalpy 298.15K	x	41	x
	Atomization Enthalpy 0K	x	43	x
	Entropy (298.15K)	x	13	x
	Entropy at any temperature		13
	Integrated Heat Capacity	x	13	x
	Heat Capacity (Cp)	x	13	x
	Nuclear Repulsion Energy		685
	HOMO-LUMO Energies		576
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	654
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	657	x
	Rotational Constants	x	667	x
	Point Group		685
Vibrations	Vibrational Frequencies	fun.	654	x
	Vibrational Intensities		1223
	Zero-point energies	x	654	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		421
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		374
	Dipole		484
	Quadrupole		426
	Polarizability	x	437	x
Other results	Spin		0
	Number of basis functions		70
	Conformations		1