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 CH₃COCH₂ (Acetonyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		456
	Energy 298.15K		391
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		457
	HOMO-LUMO Energies		390
	Barriers to Internal Rotation		0
Geometries	Cartesians		436
	Internal Coordinates		436
	Products of moments of inertia		428
	Rotational Constants		436
	Point Group		458
Vibrations	Vibrational Frequencies	fun.	428	x
	Vibrational Intensities		383
	Zero-point energies		428
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		279
	Dipole		363
	Quadrupole		307
	Polarizability		303
Other results	Spin		457
	Number of basis functions		31
	Conformations		1