The links below will take you to sites where you can search for the structures and spectra of organic molecules. Please note that these sites contain information on how to acknowledge or cite their data when it is used in a presentation, publication, or report.

If you use a spectrum from one of these databases to compare with your experimental spectrum, do not choose one that was determined in the gas phase (unless your spectrum was also determined in the gas phase).

NIST WebBook National Institute of Standards and Technology
This site contains IR (gas phase mostly), Mass Spectra and a few UV-visible spectra. The database is searchable by name, full or partial molecular formula, and molecular weight. DO NOT use this database to compare IR's with your liquid-phase samples!
Spectral Data Base System (SDBS) Sponsored by the Agency of Industrial Science and Technology, Japan
Here you can find IR, MS, 13C- and 1H-NMR. It is searchable by name, full or partial molecular formula, and molecular weight. You can also enter spectral frequencies to search. Be sure you choose IR's only as "liquid film" (some are taken in CCl4 solvent). Spectra can be saved as gif files. You can print spectra in a browser.
KnowItAll The database contains IR, NMR, MS, and UV-Vis, with extensive search capabilities. When looking at an IR spectrum, in the "Display as" box, choose "% Transmittance". IR from many sources are collected in the database. Be careful to choose a spectrum taken in the liquid phase (or "neat") - do not choose one from the vapor phase.

No need to register to search for and predict NMR (mostly 13C). Click the "Search" tab; enter a molecule name or formula (case sensitive) in "Search by Molecule/Spectrum Properties" box; choose the appropriate format (name/formula) in the drop-down menu; then click "Search".

By right-clicking, you can save the spectrum as a jpeg graphic.


A current version of Java must be installed on your computer. Enter a molecule name in the Simple Search box; click "Search"; scroll down the page until you see the heaading "Spectra" and click the arrow to expand the list (not all molecules have spectra). Scroll to see the various user-contributed spectra (UV-vis, IR, NMR, MS); click on the spectrum icon to open the spectrum in Java. [The "Download" button is useful only if you have a JCamp spectra viewer application.]

To integrate the 1H-NMR spectrum, right-click on the spectrum, choose "View" and check "Integrate".

A simple way to copy a spectrum: Right-click on the spectrum and select "View" and check "Window". The spectrum will open in a new window. Press Alt PrintScreen to copy the contents of the open browser window. Paste into Word or a graphics program, if you want to crop the graphic (which will include all of the window). [The site blog illustrates a "Print" button on the spectrum, but it does not show with the spectra.]

If you click the line "Associated Data Sources...." and then the "Spectral Data" tab, there might be a link to NMRShiftDB (see table row above).

Sigma-Aldrich Enter the molecule name in the search box at the upper right. The resulting hit list might contain many examples of the molecule (different purities, isotopic composition, etc.) and its derivatives. In the middle column, click on the linked number for your choice. On the resulting page, look in the first column under "Useful Links & Tools". If there are spectra for your compound, you will see hyperlinks (FT-IR, FT-NMR with 13C on top and 1H on bottom; don't choose FT-IR Raman).