C4H5Cl3O2-1

2,2,2-trichloroethylacetate

In the GED study (in press) the molecule is described using a dynamic model. The experimental GED r_e structures corresponding to minima on PES are:

syn-gauche
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14 syn-gauche r_e GED dynamic O -2.498337469732 1.334507207698 0.363276072375 C -2.433908674431 0.125565664807 0.298655538367 C -3.494636016459 -0.796242603123 -0.210119290598 O -1.357671292669 -0.589187893874 0.691583746665 C -0.252354256523 0.164122633977 1.091674851032 C 0.852865105506 0.016237349756 0.056527855378 H -3.081337993254 -1.263216414559 -1.112583205476 H -4.330143914103 -0.167489585461 -0.526089422364 H -3.581952336734 -1.614858871262 0.512966525806 H 0.130901029033 -0.330820595270 1.990958764027 H -0.542671850226 1.220637733925 1.068838545836 Cl 0.318706649271 0.615505500945 -1.510050160805 Cl 1.359280191154 -1.665211974055 -0.080667625293 Cl 2.242856355023 0.939182435046 0.628075802766

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syn-anti
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14 syn-anti r_e GED dynamic O -2.891429253724 1.446301413671 -0.101916526037 C -2.663382615799 0.256380862791 -0.006661119863 C -3.671976332746 -0.843137117961 0.091748890415 O -1.418379268009 -0.240269112076 0.023296515176 C -0.432842745329 0.750003156668 -0.065941256838 C 0.906652028572 0.043186517448 -0.019632953824 H -3.491119430013 -1.511894369945 -0.757906272046 H -4.650572081196 -0.381716156275 -0.058565367725 H -3.404986192789 -1.435823369957 0.974530223915 H -0.480413100623 1.362605938823 0.842878108216 H -0.496617544311 1.207159093572 -1.061149204490 Cl 1.070688388239 -1.077208561866 -1.367464811200 Cl 1.113999254843 -0.806731022680 1.507941453665 Cl 2.159044287582 1.283348778779 -0.102613194939

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