PM7 Accuracy

dinitrophenylmethane   1424 Dinitrophenylmethane

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

   

    #  Species Formula
  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-DinitrotolueneC7H6N2O4
  1424 Dinitrophenylmethane C7H6N2O4
  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
  1434 15-Crown-5C10H20O5


DHf: 8.3 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
Dinitrophenylmethane
 H=8.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39375053  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39273414  1  120.0631245  1    0.0000000  0     2     1     0
  C     1.39653563  1  119.7479513  1   -0.0082874  1     3     2     1
  C     1.39689647  1  120.2920750  1    0.1303418  1     4     3     2
  C     1.39221941  1  119.6862922  1   -0.0755517  1     5     4     3
  C     1.49774054  1  120.6467210  1 -179.9231637  1     4     3     5
  N     1.52169696  1  108.9881543  1  -64.4740081  1     7     4     3
  O     1.21188674  1  115.8601964  1 -106.9745752  1     8     7     4
  O     1.21006847  1  117.4785890  1  178.1667282  1     8     7     9
  N     1.51856570  1  112.2031967  1  120.7950323  1     7     4     8
  O     1.21042073  1  117.3731911  1   22.6285836  1    11     7     4
  O     1.21302345  1  116.3661219  1  177.3669908  1    11     7    12
  H     1.08986628  1  119.9832599  1  179.9112331  1     1     2     3
  H     1.08984899  1  120.0904597  1 -179.9290252  1     2     1     3
  H     1.09332623  1  119.8135017  1 -179.9872475  1     3     2     4
  H     1.08974824  1  120.7115766  1  179.9952653  1     5     4     6
  H     1.08906212  1  119.9339894  1  179.9664692  1     6     5     4
  H     1.13212818  1  112.1842940  1  119.8405581  1     7     4    11