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 C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		217
	Energy 298.15K		209
	Atomization Enthalpy 298.15K	x	151	x
	Atomization Enthalpy 0K		150
	Entropy (298.15K)		143
	Entropy at any temperature		143
	Integrated Heat Capacity		143
	Heat Capacity (Cp)	x	143	x
	Nuclear Repulsion Energy		207
	HOMO-LUMO Energies		204
	Barriers to Internal Rotation		0
Geometries	Cartesians		182
	Internal Coordinates	x	181	x
	Products of moments of inertia		202
	Rotational Constants	x	208	x
	Point Group		208
Vibrations	Vibrational Frequencies		203
	Vibrational Intensities		213
	Zero-point energies		203
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		179
	Dipole	x	184	x
	Quadrupole		177
	Polarizability		168
Other results	Spin		0
	Number of basis functions		6
	Conformations		1