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 C₄H₁₀O₂ (1,3-Butanediol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		216
	Energy 298.15K		210
	Atomization Enthalpy 298.15K	x	152	x
	Atomization Enthalpy 0K		154
	Entropy (298.15K)		144
	Entropy at any temperature		144
	Integrated Heat Capacity		144
	Heat Capacity (Cp)		144
	Nuclear Repulsion Energy		205
	HOMO-LUMO Energies		204
	Barriers to Internal Rotation		0
Geometries	Cartesians		181
	Internal Coordinates		180
	Products of moments of inertia		201
	Rotational Constants		207
	Point Group		207
Vibrations	Vibrational Frequencies		200
	Vibrational Intensities		209
	Zero-point energies		200
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole		179
	Quadrupole		173
	Polarizability		163
Other results	Spin		0
	Number of basis functions		6
	Conformations		1