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 C₆H₆ (Fulvene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		232
	Energy 298.15K		220
	Atomization Enthalpy 298.15K	x	148	x
	Atomization Enthalpy 0K		151
	Entropy (298.15K)		148
	Entropy at any temperature		148
	Integrated Heat Capacity		148
	Heat Capacity (Cp)		148
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		151
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	201
	Internal Coordinates	x	200	x
	Products of moments of inertia	x	212	x
	Rotational Constants	x	218	x
	Point Group		220
Vibrations	Vibrational Frequencies	fun.	214	x
	Vibrational Intensities		221
	Zero-point energies		214
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		155
	Dipole	x	163	x
	Quadrupole		153
	Polarizability		160
Other results	Spin		0
	Number of basis functions		8
	Conformations		1