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 HCP (Phosphaethyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		310
	Energy 298.15K		300
	Atomization Enthalpy 298.15K	x	213	x
	Atomization Enthalpy 0K	x	216	x
	Entropy (298.15K)	x	204	x
	Entropy at any temperature		204
	Integrated Heat Capacity	x	204	x
	Heat Capacity (Cp)	x	204	x
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		267
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	244
	Internal Coordinates	x	244	x
	Products of moments of inertia	x	251	x
	Rotational Constants	x	256	x
	Point Group		257
Vibrations	Vibrational Frequencies	fun.	253	x
	Vibrational Intensities		261
	Zero-point energies	x	253	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		196
	Dipole	x	212	x
	Quadrupole		194
	Polarizability		185
Other results	Spin		0
	Number of basis functions		42
	Conformations		1