Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for PCl₅ (Phosphorus pentachloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		229
	Energy 298.15K		219
	Atomization Enthalpy 298.15K	x	159	x
	Atomization Enthalpy 0K	x	161	x
	Entropy (298.15K)	x	160	x
	Entropy at any temperature		160
	Integrated Heat Capacity	x	160	x
	Heat Capacity (Cp)	x	160	x
	Nuclear Repulsion Energy		208
	HOMO-LUMO Energies		202
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	193
	Internal Coordinates	x	192	x
	Products of moments of inertia		202
	Rotational Constants		207
	Point Group		208
Vibrations	Vibrational Frequencies	fun.	205	x
	Vibrational Intensities		213
	Zero-point energies	x	205	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole	x	177	x
	Quadrupole		171
	Polarizability		165
Other results	Spin		0
	Number of basis functions		5
	Conformations		1