return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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