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 CH₃COC₆H₅ (acetophenone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		330
	Energy 298.15K		292
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		326
	HOMO-LUMO Energies		319
	Barriers to Internal Rotation		175
Geometries	Cartesians		319
	Internal Coordinates		317
	Products of moments of inertia	x	307	x
	Rotational Constants	x	315	x
	Point Group		334
Vibrations	Vibrational Frequencies		307
	Vibrational Intensities		313
	Zero-point energies		307
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		9
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		230
	Dipole	x	288	x
	Quadrupole		259
	Polarizability		263
Other results	Spin		0
	Number of basis functions		26
	Conformations		2	x