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 CH₃CH₂CHO (Propanal)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		663
	Energy 298.15K		608
	Atomization Enthalpy 298.15K	x	51	x
	Atomization Enthalpy 0K	x	51	x
	Entropy (298.15K)	x	26	x
	Entropy at any temperature		26
	Integrated Heat Capacity	x	26	x
	Heat Capacity (Cp)	x	26	x
	Nuclear Repulsion Energy		633
	HOMO-LUMO Energies		562
	Barriers to Internal Rotation	x	748	x
Geometries	Cartesians		605
	Internal Coordinates	x	605	x
	Products of moments of inertia	x	607	x
	Rotational Constants	x	616	x
	Point Group		625
Vibrations	Vibrational Frequencies	fun.	591	x
	Vibrational Intensities		756
	Zero-point energies	x	591	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		34
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		365
	Dipole	x	502	x
	Quadrupole		410
	Polarizability	x	422	x
Other results	Spin		0
	Number of basis functions		35
	Conformations		1