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 C₂H₃CCH (1-Buten-3-yne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		303
	Energy 298.15K		289
	Atomization Enthalpy 298.15K	x	204	x
	Atomization Enthalpy 0K		204
	Entropy (298.15K)		178
	Entropy at any temperature		178
	Integrated Heat Capacity		178
	Heat Capacity (Cp)	x	178	x
	Nuclear Repulsion Energy		257
	HOMO-LUMO Energies		258
	Barriers to Internal Rotation		0
Geometries	Cartesians		243
	Internal Coordinates	x	242	x
	Products of moments of inertia	x	260	x
	Rotational Constants	x	264	x
	Point Group		264
Vibrations	Vibrational Frequencies		258
	Vibrational Intensities		276
	Zero-point energies		258
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		227
	Dipole	x	210	x
	Quadrupole		195
	Polarizability		144
Other results	Spin		0
	Number of basis functions		6
	Conformations		1