%nprocshared=8 %mem=20000MB %chk=epoxide_isomer.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=butanone) b97d3 isomerized epoxide (4,5 respect to double bond) 0 1 C -1.42520700 0.20457300 0.38051800 C -0.93535200 -1.19005200 -0.01990700 C -0.77026300 1.41538000 -0.30091800 H -1.30171500 0.30043200 1.47385000 H -1.75169500 -1.92196000 0.00204000 C 0.41918300 -1.72659500 0.18715500 C 1.56880400 -0.93551000 0.82818300 O -0.04647100 -1.36844500 -1.13899600 H 0.49242700 -2.80834400 0.32481400 C 0.58627400 1.89141900 0.27888600 H -1.49683800 2.22851200 -0.18064600 H -0.67618700 1.21928900 -1.37538200 C 1.80199300 1.26555500 -0.35904100 H 0.64380100 2.97852400 0.14666400 H 0.58798100 1.71168300 1.36464400 C 2.24155700 0.02433100 -0.11663600 H 1.17593200 -0.39805500 1.70270100 H 2.30063000 -1.66031000 1.20365200 H 2.32832900 1.86963400 -1.10098300 H 3.10223400 -0.35435600 -0.66978700 O -2.83352300 0.31101600 0.05290500 H -3.28687200 -0.40022300 0.52772300