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 OPCl (Phosphorus oxychloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		737
	Energy 298.15K		638
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		708
	HOMO-LUMO Energies		641
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	684
	Internal Coordinates	x	641	x
	Products of moments of inertia	x	730	x
	Rotational Constants	x	738	x
	Point Group		739
Vibrations	Vibrational Frequencies	fun.	735	x
	Vibrational Intensities		644
	Zero-point energies	x	735	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		405
	Dipole		566
	Quadrupole		464
	Polarizability		471
Other results	Spin		0
	Number of basis functions		38
	Conformations		1