Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All data (experiment and calculated) in the CCCBDB for Na₂O₂ (disodium dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		231
	Energy 298.15K		9
	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		568
	HOMO-LUMO Energies		512
	Barriers to Internal Rotation		0
Geometries	Cartesians		565
	Internal Coordinates		0
	Products of moments of inertia		558
	Rotational Constants		565
	Point Group		569
Vibrations	Vibrational Frequencies		560
	Vibrational Intensities		509
	Zero-point energies		560
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		413
Electronic States	Electronic states		0
Electrostatics	Atom charges		338
	Dipole		481
	Quadrupole		391
	Polarizability		398
Other results	Spin		0
	Number of basis functions		34
	Conformations		1