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 HCCOH (ethynol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		293
	Energy 298.15K		283
	Atomization Enthalpy 298.15K		208
	Atomization Enthalpy 0K		207
	Entropy (298.15K)		188
	Entropy at any temperature		188
	Integrated Heat Capacity		188
	Heat Capacity (Cp)		188
	Nuclear Repulsion Energy		259
	HOMO-LUMO Energies		263
	Barriers to Internal Rotation		0
Geometries	Cartesians		248
	Internal Coordinates		247
	Products of moments of inertia		260
	Rotational Constants		264
	Point Group		264
Vibrations	Vibrational Frequencies	fun.	261	x
	Vibrational Intensities		262
	Zero-point energies		261
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole		178
	Quadrupole		160
	Polarizability		179
Other results	Spin		0
	Number of basis functions		7
	Conformations		1