• Browse By Topic

  • Videos and Demos

    • IR, UV/VIS, and NMR spectra predictions

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 5 min
      • Printer Friendly Bookmark
        • Average rating 3 from 2 users
        • Please Login to rate
  • Chem3D predicts spectra via multiple computational chemistry packages. Those packages include MOPAC, GAMESS, Jaguar, and Gaussian. Chem3D can be used to predict the follwing spectra:

    • 1H-NMR and 13C-NMR
    • IR spectra
    • UV spectra
    • VIS spectra

    The computational chemistry packages that include spectra predictions are:

    • MOPAC:
      • IR spectra
    • GAMESS:
      • 1H-NMR spectra
      • UV/Vis Spectra
      • 13C-NMR spectra
      • IR/Raman spectra
    • Jaguar:
      • IR spectra
    • Gaussian:
      • NMR spectra
      • IR/Raman spectra
      • UV/Vis spectra
    ChemDraw predicts 1H-NMR and 13C-NMR, as demonstrated in our separate video clip on ChemNMR.

    Also please refer to our detailed article on spectrum prediction techniques, which applies to both ChemDraw and Chem3D.

    Click here to update your profile.

    • Watch Full Video

      To watch the full video, choose from the available formats below, and simply click on the corresponding link. You must have the appropriate player to play the file. For more info on video players, here. You may also download the video file, depending on your OS & browser, by right clicking or alt-clicking and choosing save link as.

      • Download or stream in your favourite player

      • File Size

  • Next Steps