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 C₆H₁₂O₂ (Hexanoic acid)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		241
	Energy 298.15K		191
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		237
	HOMO-LUMO Energies		226
	Barriers to Internal Rotation		0
Geometries	Cartesians		226
	Internal Coordinates		225
	Products of moments of inertia		203
	Rotational Constants		212
	Point Group		241
Vibrations	Vibrational Frequencies		207
	Vibrational Intensities		211
	Zero-point energies		207
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		163
	Dipole		167
	Quadrupole		159
	Polarizability		171
Other results	Spin		0
	Number of basis functions		29
	Conformations		2	x