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 C₃H₄O (2-Propyn-1-ol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		125
	Energy 298.15K		115
	Atomization Enthalpy 298.15K		56
	Atomization Enthalpy 0K		56
	Entropy (298.15K)		35
	Entropy at any temperature		35
	Integrated Heat Capacity		35
	Heat Capacity (Cp)		35
	Nuclear Repulsion Energy		99
	HOMO-LUMO Energies		103
	Barriers to Internal Rotation		0
Geometries	Cartesians		101
	Internal Coordinates		100
	Products of moments of inertia		100
	Rotational Constants		103
	Point Group		104
Vibrations	Vibrational Frequencies		100
	Vibrational Intensities		107
	Zero-point energies		100
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		85
	Dipole	x	91	x
	Quadrupole		85
	Polarizability		95
Other results	Spin		0
	Number of basis functions		3
	Conformations		1