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 C₆H₅CCH (phenylacetylene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		223
	Energy 298.15K		216
	Atomization Enthalpy 298.15K	x	153	x
	Atomization Enthalpy 0K		155
	Entropy (298.15K)		148
	Entropy at any temperature		148
	Integrated Heat Capacity		148
	Heat Capacity (Cp)	x	148	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		216
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	207
	Internal Coordinates	x	206	x
	Products of moments of inertia	x	221	x
	Rotational Constants	x	225	x
	Point Group		225
Vibrations	Vibrational Frequencies		211
	Vibrational Intensities		221
	Zero-point energies		211
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	164	x
	Quadrupole		156
	Polarizability		164
Other results	Spin		0
	Number of basis functions		6
	Conformations		1