Molecule Types Asymmetric Tops Samples <Prev Next>

IR spectra of cis- and trans- 1,2-dichloroethene

The files given here simulate the IR spectra of bands below 1000 cm−1 of cis- (cisdichloroethene.pgo) and trans-(transdichloroethene.pgo) 1,2-dichloroethene. The files were produced as part of the development of the fitting methods described in “Automatic and semi-automatic assignment and fitting of spectra with PGOPHER”, Colin M Western and Brant E Billinghurst, Physical Chemistry Chemical Physics, and the experimental spectra and a full set of files used in the analysis can be found in "High resolution spectra of cis- and trans- 1,2-dichloroethene",  Colin M Western and Brant E Billinghurst, University of Bristol Research Data Repository, doi:10.5523/bris.16lvnq33mt9ea24wclci640zhu. See also Automatic Fitting of the nu5 band of cis 1,2-Dichloroethene and Older Method for Automatic Fitting - the nu11 band of cis 1,2-Dichloroethene.

The files given here contain are merged to contain several bands from both the 35Cl2 and 35Cl37Cl isotopologues, so calculating the spectra is relatively slow. For this reason AutoReplot is turned off, and the simulate button must be pressed to see a spectrum. The intensities are only qualitative. Some hot bands and perturbations are included, and both files are fairly typical of how IR spectra of moderately sized molecules can be simulated.