Microwave Spectrum and Molecular Structure of trans-Acrolein

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Abstract
The rs structure of trans‐acrolein has been determined from the microwave spectra of eleven isotopic species: CH2=CH–CHO, 13CH2=CH–CHO, CH2=13CH–CHO, CH2=CH–13CHO, CH2=CH–CH18O, CHD=CH–CHO, CDH=CH–CHO, CH2=CD=CHO, CH2=CH–CDO, CHD=CD‐CHO, and CDH‐CD‐CHO. In the structural parameters listed below the subscripts t and c on the H atoms of the CH2 group designate the trans and cis positions, respectively, with respect to the aldehyde group. rs(CHt) = 1.086±0.005, rs(CHc) = 1.086±0.005, rs(CH) = 1.084±0.003, rs(CHald) = 1.108±0.003, rs(C=C) = 1.345±0.003, rs(C–C) = 1.470±0.003, rs(C=O) = 1.219±0.005 Å, ≰CCHt = 121°27′±10′, ≰CCHc = 119°58′±10′, ≰C=CH = 122°50′±10′, ≰CCC = 119°50′±10′, ≰CCHald = 115°6′±10′, ≰CCO = 123°16′±20′. For the normal species, transitions were observed in torsional vibrational levels up to v = 9, but no spectrum was observed for the cis (or gauche) conformer.