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 C₅H₁₂O (3-Pentanol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		225
	Energy 298.15K		214
	Atomization Enthalpy 298.15K	x	150	x
	Atomization Enthalpy 0K		151
	Entropy (298.15K)	x	151	x
	Entropy at any temperature		151
	Integrated Heat Capacity		151
	Heat Capacity (Cp)		151
	Nuclear Repulsion Energy		217
	HOMO-LUMO Energies		219
	Barriers to Internal Rotation		0
Geometries	Cartesians		211
	Internal Coordinates		210
	Products of moments of inertia		214
	Rotational Constants		219
	Point Group		221
Vibrations	Vibrational Frequencies		215
	Vibrational Intensities		221
	Zero-point energies		215
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		158
	Dipole		161
	Quadrupole		156
	Polarizability		163
Other results	Spin		0
	Number of basis functions		9
	Conformations		1