PM7 Accuracy

acrylamine    929 Acrylamine

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

   

    #  Species Formula
   919 Lithium oxynitride (Geo)LiNO
   920 NCOCNO
   921 Hydrogen isocyanate (Geo)HCNO
   922 Hydrogen isocyanateHCNO
   923 FormamideCH3NO
   924 Formamide (Geo)CH3NO
   925 AcetaldoximeC2H5NO
   926 AcetamideC2H5NO
   927 IsoxazoleC3H3NO
   928 OxaloneC3H3NO
   929 Acrylamine C3H5NO
   930 MethoxyacetonitrileC3H5NO
   931 DimethylformamideC3H7NO
   932 N-Methyl acetamideC3H7NO
   933 PropanamideC3H7NO
   934 DimethylaminomethanolC3H9NO
   935 3-Methyl isoxazoleC4H5NO
   936 5-Methyl isoxazoleC4H5NO
   937 2-PyrrolidinoneC4H7NO
   938 4,5-Dihydro-2-methyl oxazoleC4H7NO
   939 MethacrylamideC4H7NO


DHf: -31.1 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
Acrylamine
 H=-31.12 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.21581059  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.48156585  1  124.2943961  1    0.0000000  0     2     1     0
  C     1.33372829  1  119.8138303  1   -0.0539021  1     3     2     1
  N     1.38618820  1  118.7798230  1  179.9985870  1     2     1     3
  H     1.08627830  1  117.1586726  1  179.9985436  1     3     2     4
  H     1.08739565  1  122.7315552  1   -0.0002372  1     4     3     2
  H     1.08109439  1  123.6332405  1  179.9993065  1     4     3     7
  H     0.99206197  1  123.5211420  1  179.9961690  1     5     2     1
  H     1.00046113  1  119.4946852  1 -179.9954226  1     5     2     9