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

All data (experiment and calculated) in the CCCBDB for O₂ (Oxygen diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		327
	Energy 298.15K		301
	Atomization Enthalpy 298.15K	x	288	x
	Atomization Enthalpy 0K	x	293	x
	Entropy (298.15K)	x	258	x
	Entropy at any temperature		258
	Integrated Heat Capacity	x	258	x
	Heat Capacity (Cp)	x	257	x
	Nuclear Repulsion Energy		277
	HOMO-LUMO Energies		245
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	233
	Internal Coordinates	x	233	x
	Products of moments of inertia	x	253	x
	Rotational Constants	x	258	x
	Point Group		260
Vibrations	Vibrational Frequencies	x	257	x
	Vibrational Intensities		221
	Zero-point energies		257
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	12
Electrostatics	Atom charges		187
	Dipole	x	178	x
	Quadrupole		172
	Polarizability	x	148	x
Other results	Spin		208
	Number of basis functions		34
	Diagnostics		6
	Conformations		1