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

All data (experiment and calculated) in the CCCBDB for PCl₅ (Phosphorus pentachloride)

Other names
Fosforo(pentacloruro di); Fosforpentachloride; Phosphorane, pentachloro-; Phosphore(pentachlorure de); Phosphoric chloride; Phosphorous pentachloride; Phosphorpentachlorid; Phosphorus chloride; Phosphorus pentachloride; Phosphorus perchloride; Phosphorus(V) chloride; Pieciochlorek fosforu; UN 1806; pentachlorophosphorane;

INChI
InChI=1/Cl5P/c1-6(2,3,4)5

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		186
	Energy 298.15K		173
	Atomization Enthalpy 298.15K	x	169	x
	Atomization Enthalpy 0K	x	171	x
	Entropy (298.15K)	x	170	x
	Entropy at any temperature		170
	Integrated Heat Capacity	x	170	x
	Heat Capacity (Cp)	x	170	x
	Nuclear Repulsion Energy		169
	HOMO-LUMO Energies		158
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	153
	Internal Coordinates	x	153	x
	Products of moments of inertia		160
	Rotational Constants		164
	Point Group		165
Vibrations	Vibrational Frequencies	x	165	x
	Vibrational Intensities		164
	Zero-point energies	x	165	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		140
	Dipole	x	141	x
	Quadrupole		139
	Polarizability		126
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1