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 CH₃CHO (Acetaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		706
	Energy 298.15K		462
	Atomization Enthalpy 298.15K	x	45	x
	Atomization Enthalpy 0K	x	45	x
	Entropy (298.15K)	x	17	x
	Entropy at any temperature		17
	Integrated Heat Capacity	x	17	x
	Heat Capacity (Cp)	x	17	x
	Nuclear Repulsion Energy		675
	HOMO-LUMO Energies		577
	Barriers to Internal Rotation	x	500	x
Geometries	Cartesians		637
	Internal Coordinates	x	637	x
	Products of moments of inertia	x	638	x
	Rotational Constants	x	648	x
	Point Group		673
Vibrations	Vibrational Frequencies	fun.	629	x
	Vibrational Intensities		808
	Zero-point energies	x	629	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		417
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		373
	Dipole	x	482	x
	Quadrupole	x	393	x
	Polarizability	x	440	x
Other results	Spin		0
	Number of basis functions		71
	Conformations		1