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

All data (experiment and calculated) in the CCCBDB for B₂ (Boron diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		763
	Energy 298.15K		250
	Atomization Enthalpy 298.15K	x	231	x
	Atomization Enthalpy 0K	x	672	x
	Entropy (298.15K)	x	198	x
	Entropy at any temperature		198
	Integrated Heat Capacity	x	198	x
	Heat Capacity (Cp)	x	198	x
	Nuclear Repulsion Energy		726
	HOMO-LUMO Energies		723
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	683
	Internal Coordinates	x	683	x
	Products of moments of inertia	x	710	x
	Rotational Constants	x	724	x
	Point Group		726
Vibrations	Vibrational Frequencies	x	725	x
	Vibrational Intensities		655
	Zero-point energies	x	725	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	512
Electrostatics	Atom charges		431
	Dipole		431
	Quadrupole		430
	Polarizability		416
Other results	Spin		496
	Number of basis functions		34
	Diagnostics		6
	Conformations		1