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 cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		637
	Energy 298.15K		593
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		638
	HOMO-LUMO Energies		552
	Barriers to Internal Rotation		0
Geometries	Cartesians		637
	Internal Coordinates		637
	Products of moments of inertia		619
	Rotational Constants		627
	Point Group		639
Vibrations	Vibrational Frequencies	fun.	615	x
	Vibrational Intensities		555
	Zero-point energies		615
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		35
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		385
	Dipole		495
	Quadrupole		407
	Polarizability		408
Other results	Spin		638
	Number of basis functions		71
	Conformations		1