PM7 Accuracy

2,4,6-trinitroanisole   1462 2,4,6-Trinitroanisole

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1452 Li(I)O6(+) (LOLNOP01) (Geo)H30LiC12O6
  1453 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1454 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1455 Li(I)O4 (FECWIT)H10LiC6NO6
  1456 Trinitromethane (Geo)HCN3O6
  1457 TrinitromethaneHCN3O6
  1458 1,1,1-TrinitroethaneC2H3N3O6
  1459 2,4,6-TrinitrotolueneC7H5N3O6
  1460 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1461 ASP-ASPC8H11N2O7
  1462 2,4,6-Trinitroanisole C7H5N3O7
  1463 2,4,6-TrinitrophenetoleC8H7N3O7
  1464 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1465 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1466 TetraethylpyromellitateC18H22O8
  1467 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1468 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1469 Beryllium (EDTA)H12BeC10N2O8
  1470 TetranitromethaneCN4O8
  1471 Glycerol trinitrateC3H5N3O9
  1472 Pentaerythritol tetranitrateC5H8N4O12


DHf: -5.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
2,4,6-Trinitroanisole
 H=-5.8,0.8 HR=C&P1970
  C    -0.01822486  1   0.00257410  1   0.05506912  1
  C     1.39280610  1   0.02720579  1   0.10247510  1
  C     2.04356870  1   1.27338464  1  -0.15363909  1
  C     1.31688394  1   2.43835098  1  -0.35268363  1
  C    -0.08250031  1   2.38546307  1  -0.32563170  1
  C    -0.75006290  1   1.17871092  1  -0.12724085  1
  O     2.25240278  1  -0.92985771  1   0.41476792  1
  N     3.49895541  1   1.35966653  1  -0.19491792  1
  H     1.83419112  1   3.40249813  1  -0.52445656  1
  N    -0.84946527  1   3.60659444  1  -0.51761962  1
  H    -1.85644770  1   1.15267173  1  -0.11912809  1
  N    -0.80509065  1  -1.21682161  1   0.14754052  1
  O    -0.47968224  1  -2.16060752  1  -0.55046376  1
  O    -1.76708629  1  -1.20960397  1   0.89226347  1
  O     3.99073475  1   2.43466255  1   0.10475053  1
  O     4.13457065  1   0.38401967  1  -0.53831800  1
  O    -2.06442337  1   3.52248153  1  -0.48500944  1
  O    -0.23268448  1   4.64030372  1  -0.70109493  1
  C     1.83678201  1  -2.21545983  1   0.87383905  1
  H     1.08479071  1  -2.15641670  1   1.66351719  1
  H     1.51001618  1  -2.83341625  1   0.02535549  1
  H     2.79058782  1  -2.60274001  1   1.27447156  1