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 CH₃CCCH₃ (2-Butyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		275
	Energy 298.15K		253
	Atomization Enthalpy 298.15K	x	209	x
	Atomization Enthalpy 0K	x	209	x
	Entropy (298.15K)	x	169	x
	Entropy at any temperature		169
	Integrated Heat Capacity	x	169	x
	Heat Capacity (Cp)	x	169	x
	Nuclear Repulsion Energy		222
	HOMO-LUMO Energies		227
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	200
	Internal Coordinates	x	199	x
	Products of moments of inertia	x	218	x
	Rotational Constants	x	223	x
	Point Group		222
Vibrations	Vibrational Frequencies	fun.	214	x
	Vibrational Intensities		225
	Zero-point energies		214
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		188
	Dipole	x	187	x
	Quadrupole		179
	Polarizability	x	168	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1