Extensive spectra data are found for many compounds covered in SciFinder and Reaxys. However, SDBS (below) is also a good, quick starting place.
SciFinder Scholar: contains over 1.1 million (MS, IR, 13C-NMR, 1H-NMR) spectra based on experimental property data, and more than 55.2 million predicted 13C-NMR and 55.2 million predicted 1H-NMR spectra.
Reaxys: The Reaxys database contains literature references for spectra. Note that Reaxys provides numerical spectral data on chemical compounds as reported in the literature, but not graphical spectra.
Spectra data sources freely available on the web:
NIST (National Institute of Standards and Technology) Chemistry Workbook: Contains IR, MS, and UV/VIS spectra data.
NMRShiftDB: nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.
Sigma-Aldrich Catalog: FT-IR Raman, FT-IR Condensed Phase and FT-NMR spectra for some chemicals in the Sigma Aldrich catalog. If spectra are available, you'll find them under the 'Safety and Documentation' tab.
Spectal Database for Organic Compounds: SDBS: Produced by the Japanese National Institute of Advanced Industrial Science and Technology (AIST), SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum. It is possible to search by compound name, molecular formula, molecular weight, CAS Registry Number, number of atoms, and spectral peaks.
The Basics of NMR: An excellent guide to the basics of NMR spectroscopy, authored by Joseph P. Hornak, a professor of chemistry and imaging science at the Rochester Institute of Technology
Aldrich Spectra Collection: The Aldrich collection is the most comprehensive print spectra collection at the University Libraries. The indexes in each volume include the ability to search by chemical name, molecular formula, and CAS registry number.
Aldrich Library of 13C and 1H FT NMR Spectra, vol. 1-3. Cudahy Ref QC454 .F7P68 1993
Aldrich library of FT-IR Spectra, vol. 1-3. Cudahy Ref QD96 .I5P66 1985b
Aldrich library of infrared spectra. Cudahy Ref QD96 .I5P67 1981
Other Spectra Sources:
Handbook of Organic Compounds : NIR, IR, Raman, and UV-Vis Spectra, vol. 1-3. Cudahy Ref QC462.85 .H36 2001
Encyclopedia of Mass Spectrometry. Cudahy Ref QD96 .M3E63 2003
Handbook of Fourier Transform Raman and Infrared Spectra of Polymers. Cudahy Ref QC463 .P5K86 1998
Handbook of Infrared and Raman Spectra of Inorganic Compounds and Organic Salts, vol. 1-4. Cudahy Ref QC457 .N927 1997
FT-NIR Atlas. Cudahy Ref QC462.85 .B83 1993
Eight Peak Index of Mass Spectra, 4th ed., vol 1-3. QC454 .M3E5 1991
Tables of Spectral Data for Structure Determination of Organic Compounds. Cudahy Ref QC462.85 .T313 1989
Registry of Mass Spectral Data, vol. 1-4. QC454 .M3S74
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