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 C₈H₁₈O (1-Octanol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		418
	Energy 298.15K		9
	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		418
	HOMO-LUMO Energies		407
	Barriers to Internal Rotation		0
Geometries	Cartesians		418
	Internal Coordinates		11
	Products of moments of inertia		411
	Rotational Constants		418
	Point Group		419
Vibrations	Vibrational Frequencies		395
	Vibrational Intensities		399
	Zero-point energies		395
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		26
Electronic States	Electronic states		0
Electrostatics	Atom charges		296
	Dipole		384
	Quadrupole		326
	Polarizability		350
Other results	Spin		0
	Number of basis functions		29
	Conformations		1