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 CH₃COCH₂CH₃ (2-Butanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		281
	Energy 298.15K		201
	Atomization Enthalpy 298.15K	x	19	x
	Atomization Enthalpy 0K	x	171	x
	Entropy (298.15K)	x	13	x
	Entropy at any temperature		13
	Integrated Heat Capacity	x	13	x
	Heat Capacity (Cp)	x	13	x
	Nuclear Repulsion Energy		271
	HOMO-LUMO Energies		272
	Barriers to Internal Rotation	x	298	x
Geometries	Cartesians		260
	Internal Coordinates	x	258	x
	Products of moments of inertia	x	263	x
	Rotational Constants	x	271	x
	Point Group		279
Vibrations	Vibrational Frequencies	fun.	265	x
	Vibrational Intensities		276
	Zero-point energies	x	265	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		196
	Dipole	x	209	x
	Quadrupole		202
	Polarizability	x	206	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		2	x