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 CH₃CO (Acetyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		343
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	27	x
	Atomization Enthalpy 0K	x	29	x
	Entropy (298.15K)	x	4	x
	Entropy at any temperature		4
	Integrated Heat Capacity	x	4	x
	Heat Capacity (Cp)	x	4	x
	Nuclear Repulsion Energy		335
	HOMO-LUMO Energies		275
	Barriers to Internal Rotation		200
Geometries	Cartesians		292
	Internal Coordinates		291
	Products of moments of inertia		303
	Rotational Constants		313
	Point Group		339
Vibrations	Vibrational Frequencies	fun.	240	x
	Vibrational Intensities		421
	Zero-point energies		240
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole		191
	Quadrupole		185
	Polarizability		211
Other results	Spin		335
	Number of basis functions		65
	Conformations		1