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 C₆H₁₀ (1,3-Hexadiene, (Z)-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		212
	Energy 298.15K		201
	Atomization Enthalpy 298.15K	x	152	x
	Atomization Enthalpy 0K		153
	Entropy (298.15K)		145
	Entropy at any temperature		145
	Integrated Heat Capacity		145
	Heat Capacity (Cp)		145
	Nuclear Repulsion Energy		203
	HOMO-LUMO Energies		198
	Barriers to Internal Rotation		0
Geometries	Cartesians		180
	Internal Coordinates		179
	Products of moments of inertia		197
	Rotational Constants		202
	Point Group		204
Vibrations	Vibrational Frequencies		199
	Vibrational Intensities		205
	Zero-point energies		199
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		173
	Dipole		176
	Quadrupole		169
	Polarizability		160
Other results	Spin		0
	Number of basis functions		5
	Conformations		1