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 C₆H₅CHO (benzaldehyde)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		537
	Energy 298.15K		33
	Atomization Enthalpy 298.15K	x	14	x
	Atomization Enthalpy 0K		16
	Entropy (298.15K)		8
	Entropy at any temperature		8
	Integrated Heat Capacity		8
	Heat Capacity (Cp)	x	8	x
	Nuclear Repulsion Energy		536
	HOMO-LUMO Energies		506
	Barriers to Internal Rotation	x	25	x
Geometries	Cartesians		527
	Internal Coordinates		527
	Products of moments of inertia	x	527	x
	Rotational Constants	x	535	x
	Point Group		536
Vibrations	Vibrational Frequencies	fun.	482	x
	Vibrational Intensities		660
	Zero-point energies	x	482	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		334
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		367
	Dipole	x	475	x
	Quadrupole		393
	Polarizability	x	391	x
Other results	Spin		0
	Number of basis functions		34
	Conformations		1