I.B.3. (II.A.2.)

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		279
	Energy 298.15K		260
	Atomization Enthalpy 298.15K	x	248	x
	Atomization Enthalpy 0K	x	261	x
	Entropy (298.15K)	x	222	x
	Entropy at any temperature		222
	Integrated Heat Capacity	x	222	x
	Heat Capacity (Cp)	x	222	x
	Nuclear Repulsion Energy		236
	HOMO-LUMO Energies		214
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	208
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	225	x
	Rotational Constants	x	229	x
	Point Group		230
Vibrations	Vibrational Frequencies	x	229	x
	Vibrational Intensities		212
	Zero-point energies	x	229	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		152
	Dipole		158
	Quadrupole		156
	Polarizability		92
Other results	Spin		0
	Number of basis functions		29
	Diagnostics		6
	Conformations		1