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 C₅H₆ (1-Buten-3-yne, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		230
	Energy 298.15K		223
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K		166
	Entropy (298.15K)		154
	Entropy at any temperature		154
	Integrated Heat Capacity		154
	Heat Capacity (Cp)		154
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		214
	Barriers to Internal Rotation		0
Geometries	Cartesians		191
	Internal Coordinates	x	190	x
	Products of moments of inertia	x	209	x
	Rotational Constants	x	214	x
	Point Group		214
Vibrations	Vibrational Frequencies		212
	Vibrational Intensities		224
	Zero-point energies		212
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole	x	187	x
	Quadrupole		179
	Polarizability		166
Other results	Spin		0
	Number of basis functions		6
	Conformations		1