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 C₃H₃ (Propargyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		307
	Energy 298.15K		287
	Atomization Enthalpy 298.15K	x	92	x
	Atomization Enthalpy 0K		93
	Entropy (298.15K)		64
	Entropy at any temperature		64
	Integrated Heat Capacity		64
	Heat Capacity (Cp)	x	64	x
	Nuclear Repulsion Energy		269
	HOMO-LUMO Energies		261
	Barriers to Internal Rotation		0
Geometries	Cartesians		233
	Internal Coordinates		232
	Products of moments of inertia	x	236	x
	Rotational Constants	x	244	x
	Point Group		253
Vibrations	Vibrational Frequencies	fun.	241	x
	Vibrational Intensities		388
	Zero-point energies		241
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		189
	Dipole		189
	Quadrupole		208
	Polarizability		198
Other results	Spin		260
	Number of basis functions		63
	Conformations		1