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

All data (experiment and calculated) in the CCCBDB for PO₂ (Phosphorus dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		289
	Energy 298.15K		268
	Atomization Enthalpy 298.15K	x	252	x
	Atomization Enthalpy 0K	x	260	x
	Entropy (298.15K)	x	250	x
	Entropy at any temperature		250
	Integrated Heat Capacity	x	250	x
	Heat Capacity (Cp)	x	250	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		212
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	213
	Internal Coordinates	x	213	x
	Products of moments of inertia	x	217	x
	Rotational Constants	x	221	x
	Point Group		221
Vibrations	Vibrational Frequencies	x	219	x
	Vibrational Intensities		213
	Zero-point energies	x	219	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		154
	Dipole		153
	Quadrupole		150
	Polarizability		88
Other results	Spin		203
	Number of basis functions		32
	Diagnostics		5
	Conformations		1