%nprocshared=8 %mem=20000MB %chk=cyc_TA_syn_cis.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=butanone) b97d3 Trans annular syn-CIS cyclic carbonate product 0 1 C 0.80462 0.43471 -0.31333 C -0.26429 1.50550 0.10420 C 0.41020 -1.00034 -0.71764 C -1.75349 1.45534 -0.26909 C -2.64645 0.48253 0.51070 H -2.11822 2.46089 0.04591 H -1.92320 1.39112 -1.36491 C -0.47715 -1.76143 0.28922 O 1.60871 -1.72827 -0.86041 H -0.10782 -1.00538 -1.70628 C -1.91065 -1.84960 -0.15362 H -0.33216 -1.47123 1.35131 H -0.15563 -2.82551 0.22904 C -2.82832 -0.88346 -0.08026 H -3.66902 0.92119 0.46400 H -2.37329 0.43824 1.58637 H -2.23713 -2.80240 -0.56553 H -3.82472 -1.12736 -0.44314 O 1.60919 0.36341 0.80845 H 1.39144 0.84680 -1.16597 O -0.06306 1.67375 1.45713 H 0.10064 2.45413 -0.35509 H 2.02962 -1.44959 -1.71532 C 1.05208 1.04312 1.80405 O 1.53399 1.10101 2.92498