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 C₅H₁₀O (2-Pentanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		199
	Energy 298.15K		127
	Atomization Enthalpy 298.15K	x	110	x
	Atomization Enthalpy 0K		112
	Entropy (298.15K)		102
	Entropy at any temperature		102
	Integrated Heat Capacity		102
	Heat Capacity (Cp)	x	102	x
	Nuclear Repulsion Energy		187
	HOMO-LUMO Energies		183
	Barriers to Internal Rotation		0
Geometries	Cartesians		179
	Internal Coordinates		177
	Products of moments of inertia		182
	Rotational Constants		188
	Point Group		193
Vibrations	Vibrational Frequencies		183
	Vibrational Intensities		184
	Zero-point energies		183
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		165
	Dipole		170
	Quadrupole		163
	Polarizability	x	158	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		2	x