%chk=tropone-crest-conf8bis-large-acetonitrile.chk
%mem=16GB
%nprocshared=44
# opt freq b3lyp/6-311g(d,p) scrf=(solvent=acetonitrile)

tropone completo fenile equatoriale

0 1
 C                  0.01058300    3.02289900    0.17013100
 C                  0.60971100    2.46829000   -1.03964000
 C                  1.23610300    1.28995600   -1.20017900
 C                  0.40345600    2.74503900    1.42183100
 H                 -0.77917600    3.75387800    0.02295800
 H                  0.52622400    3.09444200   -1.92484800
 H                  1.62893800    1.08252200   -2.19238400
 H                 -0.11073700    3.20027200    2.26104200
 C                  1.12394800    0.41000100    1.23685900
 O                  0.65567800   -0.42452300    1.98061200
 C                  1.52786300    1.79031700    1.73314200
 H                  2.44267300    2.10426300    1.21784400
 H                  1.71548800    1.73485300    2.80473800
 C                  1.37077800    0.10887600   -0.26217300
 C                  2.82172300   -0.44373300   -0.28649100
 C                  3.88051000    0.29310100   -0.83151900
 C                  3.11333600   -1.69155900    0.28496900
 C                  5.18081600   -0.21269900   -0.83643900
 H                  3.69795600    1.27146300   -1.25744100
 C                  4.41032200   -2.19706400    0.28056400
 H                  2.32838500   -2.27059000    0.75396000
 C                  5.45115600   -1.46192400   -0.28572400
 H                  5.98059900    0.37660800   -1.27069800
 H                  4.60714300   -3.16608600    0.72524900
 H                  6.46091900   -1.85608400   -0.28976600
 C                  0.37398100   -1.00523900   -0.74643800
 H                  0.71912200   -1.32771300   -1.73546500
 H                  0.45724200   -1.85923300   -0.07591700
 C                 -1.06464100   -0.58268100   -0.83243700
 H                 -1.51920967   -0.24065977    0.09253569
 C                 -1.77557321   -0.58777653   -1.96710785
 H                 -1.29045421   -0.94960323   -2.87136561
 C                 -3.17138256   -0.15850555   -2.15050948
 C                 -3.75208293   -0.27668510   -3.42420695
 C                 -3.96368609    0.36859762   -1.11440149
 C                 -5.06958376    0.11064291   -3.65803897
 H                 -3.15869795   -0.67926632   -4.23872460
 C                 -5.27841156    0.75532114   -1.34676171
 H                 -3.55066851    0.47942096   -0.11865317
 C                 -5.84018978    0.62873401   -2.61948621
 H                 -5.49257496    0.00764622   -4.65115099
 H                 -5.86958684    1.15915729   -0.53222476
 H                 -6.86569601    0.93213253   -2.79649500