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 CH₃CCH (propyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		705
	Energy 298.15K		90
	Atomization Enthalpy 298.15K	x	46	x
	Atomization Enthalpy 0K	x	46	x
	Entropy (298.15K)	x	18	x
	Entropy at any temperature		18
	Integrated Heat Capacity		18
	Heat Capacity (Cp)	x	18	x
	Nuclear Repulsion Energy		674
	HOMO-LUMO Energies		574
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	633
	Internal Coordinates	x	633	x
	Products of moments of inertia	x	636	x
	Rotational Constants	x	646	x
	Point Group		672
Vibrations	Vibrational Frequencies	fun.	624	x
	Vibrational Intensities		780
	Zero-point energies	x	624	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		272
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		370
	Dipole	x	486	x
	Quadrupole	x	396	x
	Polarizability	x	428	x
Other results	Spin		0
	Number of basis functions		33
	Conformations		1