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

All data (experiment and calculated) in the CCCBDB for F₃PO (Phosphoryl fluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		197
	Energy 298.15K		179
	Atomization Enthalpy 298.15K	x	175	x
	Atomization Enthalpy 0K	x	184	x
	Entropy (298.15K)	x	179	x
	Entropy at any temperature		179
	Integrated Heat Capacity	x	179	x
	Heat Capacity (Cp)	x	179	x
	Nuclear Repulsion Energy		177
	HOMO-LUMO Energies		167
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	160
	Internal Coordinates	x	160	x
	Products of moments of inertia		169
	Rotational Constants	x	173	x
	Point Group		174
Vibrations	Vibrational Frequencies	x	173	x
	Vibrational Intensities		171
	Zero-point energies	x	173	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		143
	Dipole	x	144	x
	Quadrupole		140
	Polarizability		125
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1