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 CH₃COCH₃ (Acetone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		589
	Energy 298.15K		567
	Atomization Enthalpy 298.15K	x	82	x
	Atomization Enthalpy 0K	x	82	x
	Entropy (298.15K)	x	53	x
	Entropy at any temperature		53
	Integrated Heat Capacity	x	53	x
	Heat Capacity (Cp)	x	53	x
	Nuclear Repulsion Energy		559
	HOMO-LUMO Energies		563
	Barriers to Internal Rotation		525
Geometries	Cartesians		542
	Internal Coordinates	x	542	x
	Products of moments of inertia	x	545	x
	Rotational Constants	x	553	x
	Point Group		557
Vibrations	Vibrational Frequencies	fun.	547	x
	Vibrational Intensities		745
	Zero-point energies	x	547	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		421
Electronic States	Electronic states	x	56
Electrostatics	Atom charges		447
	Dipole	x	491	x
	Quadrupole		463
	Polarizability	x	502	x
Other results	Spin		55
	Number of basis functions		62
	Conformations		2	x