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

All data (experiment and calculated) in the CCCBDB for Cl₃PO (Phosphoryl chloride)

Other names
Fosforoxychlorid; Oxychlorid fosforecny; Phosphoric chloride; Phosphoric trichloride; Phosphorous oxychloride; Phosphorus chloride oxide (POCl3); Phosphorus oxide chloride; Phosphorus oxide trichloride; Phosphorus oxychloride; Phosphorus oxytrichloride; Phosphorus(V) trichloride oxide; Phosphoryl chloride; Phosphoryl trichloride; Trichlorophosphine oxide; Trichlorophosphorus oxide; UN 1810;

INChI
InChI=1/Cl3OP/c1-5(2,3)4

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		192
	Energy 298.15K		176
	Atomization Enthalpy 298.15K	x	172	x
	Atomization Enthalpy 0K	x	179	x
	Entropy (298.15K)	x	177	x
	Entropy at any temperature		177
	Integrated Heat Capacity	x	177	x
	Heat Capacity (Cp)	x	177	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	x	170	x
	Rotational Constants	x	174	x
	Point Group		174
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		172
	Zero-point energies	x	174	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		144
	Dipole		145
	Quadrupole		141
	Polarizability		127
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1