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 C₃H₈O₂ (1,3-Propanediol)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		280
	Energy 298.15K		274
	Atomization Enthalpy 298.15K	x	168	x
	Atomization Enthalpy 0K		169
	Entropy (298.15K)		176
	Entropy at any temperature		176
	Integrated Heat Capacity		176
	Heat Capacity (Cp)		176
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		274
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	264
	Internal Coordinates	x	262	x
	Products of moments of inertia		265
	Rotational Constants		274
	Point Group		276
Vibrations	Vibrational Frequencies		269
	Vibrational Intensities		275
	Zero-point energies		269
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		188
	Dipole		192
	Quadrupole		185
	Polarizability		193
Other results	Spin		0
	Number of basis functions		9
	Conformations		2	x