MW: 104.15 g/mol
IUPAC Name: styrene
How to use
Select the frequency from the pull-down menu at the bottom of the animation.
Adjust the angle and size of the animation depending on the vibration modes by dragging and zooming.
Drag the spectrum to zoom in or move the display range. Peak width and position can be adjusted with the slide bars.
You can load a measurement data and compare it with the calculation results.
Select "Load IR" or "Load Raman".
Supported data formats are .spc, .jdx, .txt, and .csv.
- 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 7501, Styrene. https://pubchem.ncbi.nlm.nih.gov/compound/Styrene. Accessed Apr. 13, 2022.