PM7 Accuracy

acetaldoxime    925 Acetaldoxime

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

   

    #  Species Formula
   915 1,1'-DiadamantylketoneC21H30O
   916 Nitric oxide, cationNO
   917 Nitric oxideNO
   918 Nitrogen oxide (Geo)NO
   919 Lithium oxynitride (Geo)LiNO
   920 NCOCNO
   921 Hydrogen isocyanate (Geo)HCNO
   922 Hydrogen isocyanateHCNO
   923 FormamideCH3NO
   924 Formamide (Geo)CH3NO
   925 Acetaldoxime C2H5NO
   926 AcetamideC2H5NO
   927 IsoxazoleC3H3NO
   928 OxaloneC3H3NO
   929 AcrylamineC3H5NO
   930 MethoxyacetonitrileC3H5NO
   931 DimethylformamideC3H7NO
   932 N-Methyl acetamideC3H7NO
   933 PropanamideC3H7NO
   934 DimethylaminomethanolC3H9NO
   935 3-Methyl isoxazoleC4H5NO


DHf: -5.4 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
Acetaldoxime
 H=-5.39 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49332356  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.29082627  1  118.4614670  1    0.0000000  0     2     1     0
  O     1.38715846  1  111.9877235  1 -179.9815732  1     3     2     1
  H     1.10022838  1  110.8383986  1  120.0283510  1     1     2     3
  H     1.10195931  1  112.7606453  1   -0.1147279  1     1     2     3
  H     1.10022356  1  110.8519537  1 -120.2721276  1     1     2     3
  H     1.09647824  1  116.4579100  1  -59.9476416  1     2     1     5
  H     1.00363054  1  102.5417446  1 -179.9863750  1     4     3     2