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 CH₃COCl (Acetyl Chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		284
	Energy 298.15K		273
	Atomization Enthalpy 298.15K	x	182	x
	Atomization Enthalpy 0K	x	186	x
	Entropy (298.15K)	x	173	x
	Entropy at any temperature		173
	Integrated Heat Capacity		173
	Heat Capacity (Cp)	x	173	x
	Nuclear Repulsion Energy		249
	HOMO-LUMO Energies		245
	Barriers to Internal Rotation		375
Geometries	Cartesians	x	232
	Internal Coordinates	x	231	x
	Products of moments of inertia	x	240	x
	Rotational Constants	x	245	x
	Point Group		247
Vibrations	Vibrational Frequencies	fun.	241	x
	Vibrational Intensities		259
	Zero-point energies	x	241	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		189
	Dipole	x	215	x
	Quadrupole		197
	Polarizability		181
Other results	Spin		0
	Number of basis functions		6
	Conformations		1