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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Compare Bonds

CCSD(T)=FULL/cc-pVDZ for rCN

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

	20
	15
	10
	5
	0
		-0.050			0.000			0.050			0.100			0.150			0.200			0.250			0.300			0.350			0.400			0.450			0.500			0.550
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.