Accuracy

cycloundecanone    900 Cycloundecanone

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

    

    #  Species Formula
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 CyclodecanoneC10H18O
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   894 DecanolC10H22O
   895 Dipentyl etherC10H22O
   896 2,4,5-Trimethyl-acetophenoneC11H14O
   897 2,4,6-Trimethyl-acetophenoneC11H14O
   898 2-tert-Butyl-p-cresolC11H16O
   899 3-Methyl-2-phenylbutane-2-olC11H16O
   900 Cycloundecanone C11H20O
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O
   904 DibenzofuranC12H8O
   905 m-HydroxybiphenylC12H10O
   906 o-HydroxybiphenylC12H10O
   907 p-HydroxybiphenylC12H10O
   908 Isobutyl phenyl ketoneC12H16O
   909 2,6-DiisopropylphenolC12H18O
   910 BenzophenoneC13H10O


ΔHf: -77.0 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
Cycloundecanone
 H=-76.96 HR=NIST
  C    -0.03219546 +1   0.10971161 +1   0.00661526 +1
  C     1.49489271 +1   0.05742787 +1  -0.16334065 +1
  C     2.17153857 +1   1.43420794 +1  -0.08873542 +1
  C     1.72943388 +1   2.41409020 +1  -1.18477252 +1
  C     2.06586816 +1   1.90807694 +1  -2.59322067 +1
  C     1.26089824 +1   2.64705078 +1  -3.67472601 +1
  C     0.93966534 +1   1.73614605 +1  -4.87074436 +1
  C    -0.41789417 +1   1.02254397 +1  -4.75819553 +1
  C    -0.46462445 +1  -0.06364005 +1  -3.67336843 +1
  C    -1.03585914 +1   0.46817112 +1  -2.35140750 +1
  C    -0.69292162 +1  -0.47276263 +1  -1.22366192 +1
  O    -0.93145938 +1  -1.65254964 +1  -1.29606908 +1
  H    -0.33542430 +1  -0.47694978 +1   0.89803691 +1
  H    -0.37910827 +1   1.13958011 +1   0.20014889 +1
  H     1.76273206 +1  -0.43883289 +1  -1.11781233 +1
  H     1.92676269 +1  -0.59614260 +1   0.62149187 +1
  H     3.26928416 +1   1.29597489 +1  -0.14348694 +1
  H     1.97606529 +1   1.88644040 +1   0.90293751 +1
  H     2.21216701 +1   3.39596682 +1  -1.01864093 +1
  H     0.64341698 +1   2.60331475 +1  -1.09371610 +1
  H     3.14796152 +1   2.01431672 +1  -2.78688184 +1
  H     1.86394723 +1   0.82084107 +1  -2.65635874 +1
  H     1.83017821 +1   3.53072208 +1  -4.01805817 +1
  H     0.32309791 +1   3.05687577 +1  -3.25762794 +1
  H     0.94011769 +1   2.34413277 +1  -5.79720541 +1
  H     1.74567506 +1   0.99218299 +1  -5.01083818 +1
  H    -0.65171007 +1   0.55850242 +1  -5.73779412 +1
  H    -1.21749524 +1   1.76690674 +1  -4.59054282 +1
  H    -1.08022705 +1  -0.92040703 +1  -4.01483865 +1
  H     0.54629302 +1  -0.48503827 +1  -3.51378584 +1
  H    -2.13796108 +1   0.56230648 +1  -2.42478420 +1
  H    -0.65565968 +1   1.48844175 +1  -2.15467937 +1