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 (3-Pentanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		538
	Energy 298.15K		37
	Atomization Enthalpy 298.15K	x	19	x
	Atomization Enthalpy 0K		21
	Entropy (298.15K)		17
	Entropy at any temperature		17
	Integrated Heat Capacity		17
	Heat Capacity (Cp)	x	17	x
	Nuclear Repulsion Energy		537
	HOMO-LUMO Energies		485
	Barriers to Internal Rotation		0
Geometries	Cartesians		518
	Internal Coordinates		518
	Products of moments of inertia		516
	Rotational Constants		526
	Point Group		535
Vibrations	Vibrational Frequencies		444
	Vibrational Intensities		427
	Zero-point energies		444
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		15
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		315
	Dipole		400
	Quadrupole		320
	Polarizability	x	365	x
Other results	Spin		0
	Number of basis functions		32
	Conformations		1