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

All data (experiment and calculated) in the CCCBDB for O (Oxygen atom)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		409
	Energy 298.15K		359
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	346	x
	Entropy at any temperature		346
	Integrated Heat Capacity	x	346	x
	Heat Capacity (Cp)	x	346	x
	Nuclear Repulsion Energy		51
	HOMO-LUMO Energies		194
	Barriers to Internal Rotation		0
Geometries	Cartesians		2
	Internal Coordinates		0
	Products of moments of inertia		0
	Rotational Constants		0
	Point Group		280
Vibrations	Vibrational Frequencies		0
	Vibrational Intensities		0
	Zero-point energies	x	0	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole	x	149	x
	Quadrupole		155
	Polarizability	x	166	x
Other results	Spin		212
	Number of basis functions		31
	Diagnostics		5
	Conformations		1