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 CH₃COOH (Acetic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		298
	Energy 298.15K		273
	Atomization Enthalpy 298.15K	x	198	x
	Atomization Enthalpy 0K	x	200	x
	Entropy (298.15K)	x	168	x
	Entropy at any temperature		168
	Integrated Heat Capacity	x	168	x
	Heat Capacity (Cp)	x	168	x
	Nuclear Repulsion Energy		252
	HOMO-LUMO Energies		248
	Barriers to Internal Rotation	x	673	x
Geometries	Cartesians		223
	Internal Coordinates	x	223	x
	Products of moments of inertia	x	243	x
	Rotational Constants	x	247	x
	Point Group		249
Vibrations	Vibrational Frequencies	fun.	241	x
	Vibrational Intensities		267
	Zero-point energies		241
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		196
	Dipole	x	219	x
	Quadrupole		201
	Polarizability	x	184	x
Other results	Spin		0
	Number of basis functions		7
	Conformations		1