%chk=tropone-crest-conf21-large-acetonitrile.chk
%mem=16GB
%nprocshared=22
# opt freq b3lyp/6-311g(d,p) scrf(solvent=acetonitrile)

tropone completo fenile equatoriale

0 1
 C                 -2.52858300    2.21194900    1.77719000
 C                 -1.26240900    1.53532000    2.03265800
 C                 -0.64606000    0.63188200    1.24713800
 C                 -3.05685700    2.50044900    0.57642300
 H                 -3.08791900    2.51820400    2.66055200
 H                 -0.78974700    1.76415700    2.98772300
 H                  0.31604100    0.24945900    1.57763300
 H                 -4.03220100    2.98460900    0.55676500
 C                 -1.27838300    1.34415000   -1.02214000
 O                 -0.54009400    1.54030800   -1.96911200
 C                 -2.43798200    2.31800600   -0.77919800
 H                 -3.22741600    2.00981800   -1.48116400
 H                 -2.09091000    3.28752500   -1.16156000
 C                 -1.11158100    0.10792400   -0.10076600
 C                 -2.43975400   -0.67761600   -0.06460300
 C                 -2.96250900   -1.22085000    1.11455200
 C                 -3.10497000   -0.94603800   -1.27100400
 C                 -4.11969400   -2.00079300    1.09074400
 H                 -2.46394600   -1.02730500    2.05859400
 C                 -4.26517400   -1.72033000   -1.29721200
 H                 -2.70966600   -0.55147000   -2.20481900
 C                 -4.77844600   -2.25171400   -0.11343600
 H                 -4.50774700   -2.41107100    2.01960400
 H                 -4.76393600   -1.91020000   -2.24408400
 H                 -5.68123200   -2.85634100   -0.12975700
 C                 -0.02334600   -0.85894700   -0.69119200
 H                 -0.08423500   -1.79726500   -0.12696600
 H                 -0.31870400   -1.08632700   -1.72258900
 C                  1.39413900   -0.35773100   -0.68179500
 H                  1.57775000    0.54476200   -1.25805400
 C                  2.39697900   -0.97880400   -0.03930600
 H                  2.16207100   -1.88515900    0.52216300
 C                  3.81524800   -0.58932100   -0.00153200
 C                  4.32922900    0.52843600   -0.68626300
 C                  4.71203700   -1.36545600    0.75374700
 C                  5.68053000    0.85253100   -0.61274500
 H                  3.66615400    1.14769300   -1.28312000
 C                  6.06619500   -1.04225600    0.82815400
 H                  4.33604300   -2.23474100    1.28908200
 C                  6.55769300    0.07009100    0.14476400
 H                  6.05354100    1.72029100   -1.15082700
 H                  6.73658500   -1.66040800    1.41978200
 H                  7.61239800    0.32602000    0.19887400