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.