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 C₃H₇OH (1-Propanol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		784
	Energy 298.15K		266
	Atomization Enthalpy 298.15K	x	168	x
	Atomization Enthalpy 0K	x	168	x
	Entropy (298.15K)	x	167	x
	Entropy at any temperature		167
	Integrated Heat Capacity	x	167	x
	Heat Capacity (Cp)	x	167	x
	Nuclear Repulsion Energy		776
	HOMO-LUMO Energies		762
	Barriers to Internal Rotation		525
Geometries	Cartesians		768
	Internal Coordinates		768
	Products of moments of inertia	x	763	x
	Rotational Constants	x	779	x
	Point Group		781
Vibrations	Vibrational Frequencies		755
	Vibrational Intensities		762
	Zero-point energies		755
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		414
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		528
	Dipole	x	672	x
	Quadrupole		587
	Polarizability	x	600	x
Other results	Spin		0
	Number of basis functions		38
	Conformations		2	x