Free database of IR, NMR, Raman, UV, and mass spectra of hundreds of thousands of spectra originally compiled by BioRad-Sadtler and now owned and supplemented by Wiley. Searchable by name, CAS-RN, InChI key. Sign up for free account to view full size spectra and details. You can box-zoom and overlay your own spectrum for comparison.
CAS has added experimental spectra for over 700,000 compounds in the Registry database. IR, MS and NMR spectra are from Wiley spectral databases and the Japanese SDBS database, plus ~75,000 experimental 13C and 1H NMR spectra from BioRad-Sadtler. In addition, there are millions of predicted proton and 13C NMR spectra from ACD Labs.
Updated daily. Requires users to register with a utexas.edu email account. Provides integrated access to the Chemical Abstracts suite of databases with millions of bibliographic records covering the worldwide chemical literature, including patents; as well as over 100 million substance records, with chemical structures, names, synonyms, and associated property data; plus millions of searchable organic reactions. Search by topic, author, chemical identification terms (names, formulas, Registry Numbers), and chemical structures.
Reaxys includes extensive spectral data for organic and inorganic compounds excerpted from the journal literature. It does not contain graphical spectra diagrams.
Database of millions of organic, inorganic and organometallic compounds and millions of organic reactions drawn from the chemical literature, searchable by structure, substructure, reaction scheme, identification information and property data values.
Contains IR spectra (via interactive applet) for various compounds. The directory can be searched by registry number, molecular formula, chemical name or synonyms in different languages as well as by physical and chemical characteristics and combinations of those data. May also be searched by substructure. The data are submitted from various uncritical sources.
Records in the CCD contain basic physical and spectral data (but not diagrams) and selected literature references for over 500,000 chemical substances and their derivatives. UV maxima and solvent are searchable via the property field search, but other peaks are not searchable. (ChemnetBase)
Updated semi-annually. Database of over 500,000 organic, inorganic, and organometallic compounds and natural products, with structures, chemical, spectral, and physical data, and selected literature references.
HITRAN is an acronym for high-resolution transmission molecular absorption database. HITRAN is a compilation of spectroscopic parameters that a variety of computer codes use to predict and simulate the transmission and emission of light in the atmosphere. The database is a long-running project started by the Air Force Cambridge Research Laboratories (AFCRL) in the late 1960s in response to the need for detailed knowledge of the infrared properties of the atmosphere. (Harvard-Smithsonian Center for Astrophysics)
"Curated database of high-resolution tandem mass spectra that are arranged into spectral trees. MS/MS and multi-stage MSn spectra were acquired at various collision energies, precursor m/z, and isolation widths using Collision-induced dissociation (CID) and Higher-energy collisional dissociation (HCD)."
The ASD "contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions and energy levels of most of the known chemical elements. ASD contains data on spectral lines with wavelengths from about 20 pm (picometers) to 60 m (meters). For many lines, ASD includes radiative transition probabilities. The energy level data include the ground states and ionization energies for all spectra."
"Three databases of diatomic, triatomic, and hydrocarbon molecules were originally published as spectral tables in the Journal of Physical and Chemical Reference Data. Each covers primarily the microwave region with some data for the radio frequency region. Rotational spectral lines for 121 diatomic molecules, 55 triatomic molecules, and 91 hydrocarbons have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given for each transition."
Version 4.1 provides "access to the energies of many photoelectron and Auger-electron spectral lines. Resulting from a critical evaluation of the published literature, the database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines. A highly interactive program allows the user to search by element, line type, line energy, and many other variables. Users can easily identify unknown measured lines by matching to previous measurements."
Database of over 40K organic structures and their NMR spectra. It allows for spectrum prediction as well as for searching spectra, structures and other properties. It features peer-reviewed submission of datasets by users. (Univ. of Koeln)