Accuracy

2,4,6-trinitrophenetole   1460 2,4,6-Trinitrophenetole

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

    

    #  Species Formula
  1450 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1451 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1452 Li(I)O4 (FECWIT)H10LiC6NO6
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-TrinitroethaneC2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASPC8H11N2O7
  1459 2,4,6-TrinitroanisoleC7H5N3O7
  1460 2,4,6-Trinitrophenetole C8H7N3O7
  1461 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1462 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1463 TetraethylpyromellitateC18H22O8
  1464 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1465 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1466 Beryllium (EDTA)H12BeC10N2O8
  1467 TetranitromethaneCN4O8
  1468 Glycerol trinitrateC3H5N3O9
  1469 Pentaerythritol tetranitrateC5H8N4O12
  1470 Pentaerythritol tetranitrate (Geo)C5H8N4O12


ΔHf: -20.1 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-Trinitrophenetole
 H=-20.1,1.1 HR=C&P1970
  C     0.03166429 +1  -0.00686407 +1   0.08708129 +1
  C     1.44311020 +1   0.03627112 +1   0.10268179 +1
  C     2.06306855 +1   1.32022280 +1  -0.00244654 +1
  C     1.31604078 +1   2.48744891 +1  -0.02984508 +1
  C    -0.08139184 +1   2.40428205 +1   0.02337423 +1
  C    -0.72316769 +1   1.16856002 +1   0.07953655 +1
  O     2.32929902 +1  -0.93415506 +1   0.22319324 +1
  N     3.51521398 +1   1.43718544 +1  -0.06096501 +1
  H     1.81627849 +1   3.47372063 +1  -0.08453707 +1
  N    -0.86857340 +1   3.62676740 +1   0.00719260 +1
  H    -1.82758423 +1   1.11920967 +1   0.11066387 +1
  N    -0.72972745 +1  -1.24413628 +1   0.02318032 +1
  O    -1.64350150 +1  -1.38459185 +1   0.81459966 +1
  O    -0.43496356 +1  -2.05033896 +1  -0.84068867 +1
  O     4.15031307 +1   0.56550707 +1  -0.61771307 +1
  O     4.00240313 +1   2.43432617 +1   0.44536099 +1
  O    -2.08080078 +1   3.52163248 +1   0.06798140 +1
  O    -0.27000973 +1   4.68479849 +1  -0.06841877 +1
  C     2.03249296 +1  -2.26633710 +1   0.67059796 +1
  H     1.36514840 +1  -2.78097052 +1  -0.04050437 +1
  H     3.05878384 +1  -2.69186887 +1   0.55981043 +1
  C     1.55857578 +1  -2.26930662 +1   2.10353193 +1
  H     2.21650518 +1  -1.67425429 +1   2.75365904 +1
  H     0.53946548 +1  -1.88203135 +1   2.22906239 +1
  H     1.55164642 +1  -3.29317751 +1   2.51063539 +1