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 Cl₃PO (Phosphoryl chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		235
	Energy 298.15K		224
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K	x	169	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	168	x
	Heat Capacity (Cp)	x	168	x
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		211
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	200
	Internal Coordinates	x	199	x
	Products of moments of inertia	x	212	x
	Rotational Constants	x	217	x
	Point Group		217
Vibrations	Vibrational Frequencies	fun.	214	x
	Vibrational Intensities		223
	Zero-point energies	x	214	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole	x	181	x
	Quadrupole		173
	Polarizability		166
Other results	Spin		0
	Number of basis functions		6
	Conformations		1