National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Geometry data

  1. Experimental Data
    1. Experimental geometry data for a given species.
    2. Experimental internal coordinates by type.
    3. Experimental bond lengths. bond lengths
    4. Experimental bond angles. bond angles
  2. Calculated Data
    1. Calculated geometries.
    2. Calculated rotational constants rotational constants
    3. Calculated moments of inertia moments of inertia
    4. Products of moments of inertia moments of inertia
    5. Basis Set Extrapolations for bond length BSE bond lengths
    6. Just show me a calculated geometry
  3. Comparisons
    1. Compare bonds, angles, or dihedrals for a given molecule. bond lengths bond angles
    2. Compare rotational constants for a given molecule. rotational constants
    3. Compare Point Groups
    4. Compare products of moments of inertia. moments of inertia
  4. Bad Calculations
    1. Bad calculated geometries. bad moments of inertia
  5. Tutorials and Explanations
    1. Calculating one angle from another in symmetric molecules.