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Spectra
TRY THIS FIRST NIST Chemistry WebBook
Contains IR spectra for over 8700 compounds; mass spectra for
over 12,600 compounds; UV/Vis spectra for over 400 compounds;
electronic and vibrational spectra for over 4,100 compounds;
constants of diatomic molecules (spectroscopic data) for over 600
compounds.
Two spectral databases from Knovel
HNMR Spectra of Physiologically Active Compounds
Mass Spectra of Physiologically Active Compounds
SDBS, Spectral Databases for Organic Compounds