Lab Activities

Using the Z-Matrix Converter



  • Z-matrix to Cartesian Converter
  • Cartesian Converter Example
  • Help Instructions for the Z-matrix to Cartesian Converter


  • Overview
  • Atomic Orbitals

    Lab Activities

  • Z-matrices
  • Basis Sets
  • Geometry Optimizations
  • Ionization Energies

    Support Materials

  • Interactive Tools
  • Glossary of Terms
  • Quick Guide to DISCO Output File

    Related Links

  • ChemViz
  • Computational Chemistry
  • SUCCEED's Computational Chemistry

    Developers' Tools

  • What's New?
  • Discussion Board
  • Team Members
  • Email the Group

  • Contact Webmaster

    1. To use the Z-Matrix converter, you must have your z-matrix created already. This program gives you a blank z-matrix form. Your job is to fill in each field appropriately according to the molecule that you are working with.
    2. The first column asks you to define the atom you are describing. Make sure you use the symbol of the molecule along with its number. Your numbers should run down the page in order.
    3. The second column asks for the atom you are referencing. For example, when you are identifying the bond distance between two molecules, you must use the second column to identify the second atom in the bond. This number should and must be an integer.
    4. The third column asks for the bond distance. This number cannot be an integer. You must use a decimal point and must have a zero before the decimal if the bond distance is a fraction. (Example: .96-NO 0.96-YES)
    5. The fourth column again asks for the reference atom for the bond angle. Again this must be an integer.
    6. The fifth column asks for the bond angle. This too must be include a decimal.
    7. The sixth column asks for the third reference atom for the dihedral angle as an integer.
    8. The seventh column asks for the dihedral angle in decimal form.
    If you would like to see an example, please look at

    Developed by
    Shodor logoThe Shodor Education Foundation, Inc.
    in cooperation with the
    National Center for Supercomputing Applications

    © Copyright 1999-2000 The Shodor Education Foundation, Inc.