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 CHCCH₂CH₃ (1-Butyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		415
	Energy 298.15K		395
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		413
	HOMO-LUMO Energies		377
	Barriers to Internal Rotation	x	225	x
Geometries	Cartesians		411
	Internal Coordinates	x	411	x
	Products of moments of inertia	x	403	x
	Rotational Constants	x	411	x
	Point Group		417
Vibrations	Vibrational Frequencies	fun.	403	x
	Vibrational Intensities		371
	Zero-point energies		403
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		257
	Dipole	x	337	x
	Quadrupole		281
	Polarizability	x	309	x
Other results	Spin		0
	Number of basis functions		29
	Conformations		1