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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Vibration data

  1. Experimental
    1. Experimental vibrational data for a given species.
  2. Calculated
    1. Calculated vibrational data.
    2. Vibrational zero-point energies vibrational zero-point energy
    3. Compare two model chemistries
    4. View animated vibrationsanimated vibrations
    5. Anharmonic Vibrational Frequency calculations
  3. Vibrational Frequency scaling factors vibrational scaling factors
    1. List factors.
    2. List factors and uncertainties.
    3. Set vibrational scaling factors.
    4. Explanation of vibrational scaling factors
    5. Calculate a vibrational scaling factor for a given set of molecules.
  4. Comparisons
    1. Compare Vibrational frequencies for a given molecule.
    2. Compare one particular vibrational frequency for a given molecule.
    3. Compare vibrational zero point energies
    4. Compare vibrational intensities for a particular vibrational mode
    5. Compare two model chemistries
    6. Compare vibrational frequency differences
    7. Compare anharmonic constants for triatomics
  5. Lookup
    1. Lookup molecules by their calculated vibrational frequencies.
  6. Poor results
    1. Bad predicted vibrational frequencies based on comparing HF and MP2 calculations.
    2. Bad predicted vibrational frequencies based on differences and ratios with experimental frequencies
    3. Bad predicted vibrational frequencies based on anharmonic constants
  7. Explanations
    1. Why scale vibrational frequencies?
    2. What's a cm-1?
    3. Vibrational Zero-Point Energy