PM7 Accuracy

2,4-dinitrotoluene   1423 2,4-Dinitrotoluene

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    #  Species Formula
  1413 Aspartic acidC4H7NO4
  1414 Glutamic acidC5H9NO4
  1415 4-NitrocatecholC6H5NO4
  1416 p-Nitrobenzoic acidC7H5NO4
  1417 Dinitrogen tetroxideN2O4
  1418 Dinitrogen tetroxide (Geo)N2O4
  1419 DinitromethaneCH2N2O4
  1420 m-DinitrobenzeneC6H4N2O4
  1421 o-DinitrobenzeneC6H4N2O4
  1422 p-DinitrobenzeneC6H4N2O4
  1423 2,4-Dinitrotoluene C7H6N2O4
  1424 DinitrophenylmethaneC7H6N2O4
  1425 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4
  1426 N,N'-Bis(o-methoxyphenyl) terephthalamideC22H20N2O4
  1427 N,N'-Bis(p-methoxyphenyl) terephthalamideC22H20N2O4
  1428 MethyldinitramineCH3N3O4
  1429 LiHCO3.2H2OH5LiCO5
  1430 LiHCO3.2H2O (Geo)H5LiCO5
  1431 Tartronic acidC3H4O5
  1432 1,3,5,7,9-pentaoxecaneC5H10O5
  1433 3,5,7,9,11-Pentaoxa-tridecaneC8H18O5


DHf: 7.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2,4-Dinitrotoluene
 H=7.93 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40420992  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40401918  1  120.8448388  1    0.0000000  0     2     1     0
  C     1.38921332  1  119.3573648  1   -0.0199808  1     3     2     1
  C     1.40250210  1  120.9633454  1   -0.0483397  1     4     3     2
  C     1.38312868  1  118.9704630  1    0.0364254  1     5     4     3
  C     1.48221074  1  125.7790102  1 -179.8678481  1     1     2     3
  N     1.45861581  1  123.5097408  1 -179.7504637  1     2     1     3
  N     1.45607863  1  119.7214811  1  179.9891342  1     4     3     5
  O     1.22081513  1  117.2275930  1 -179.6340224  1     8     2     1
  O     1.21821694  1  119.9452981  1 -179.8599093  1     8     2    10
  O     1.21983213  1  117.7520633  1 -179.8466333  1     9     4     3
  O     1.21826079  1  118.0672384  1  179.9967164  1     9     4    12
  H     1.10597615  1  120.4048904  1 -179.9997302  1     3     2     4
  H     1.09739046  1  120.0888019  1 -179.9840697  1     5     4     6
  H     1.09243151  1  119.4032532  1 -179.9749560  1     6     5     4
  H     1.10344581  1  111.4350874  1  121.9558382  1     7     1     2
  H     1.10360698  1  111.3453371  1  119.3430868  1     7     1    17
  H     1.10316227  1  115.4707721  1  120.3347503  1     7     1    18