MW: 194.19 g/mol
IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
A number of vibration modes is restricted. Please visit our demo page
to see unrestricted view.
To watch other vibration modes of this molecule, please login and purchase the license
- IR and Raman spectra and its vibrational mode are calculated by Firefly QC package , which is partially based on the GAMESS (US)  source code.
- The B3LYP functional with 6-311+G(d,p) basis set is used.
Horizontal axis of the spectra are corrected by wavenumber-linear scaling (WLS) .
The scaling falctor of WLS is sWLS = α - 10-5 β ν.
Parameters of the compound are refferd to PubChem .
 Alex A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html
 M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.Comput.Chem. 14, 1347-1363 (1993)
 H.Yoshida, K.Takeda, J.Okayama, A.Ehara and H.Matsuura, J. Phys. Chem. A 106, 3580 (2002)
 National Center for Biotechnology Information. PubChem Compound Summary for CID 2519, Caffeine. https://pubchem.ncbi.nlm.nih.gov/compound/Caffeine. Accessed Apr. 18, 2022.