PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

5-nonanone    866 5-Nonanone

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   856 3(-1-Methylethyl)-phenolC9H12O
   857 4-(-1-Methylethyl)-phenolC9H12O
   858 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   859 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   860 cis Octahydro-2H-inden-2-oneC9H14O
   861 trans Octahydro-2H-inden-2-oneC9H14O
   862 CyclononanoneC9H16O
   863 2,6-Dimethyl-4-heptanoneC9H18O
   864 2-NonanoneC9H18O
   865 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   866 5-Nonanone C9H18O
   867 Di-tert-butyl ketoneC9H18O
   868 1-NonanolC9H20O
   869 Amyl-t-butyl etherC9H20O
   870 Butyl 1,1-dimethylpropyl etherC9H20O
   871 4-Phenyl-3-buten-2-oneC10H10O
   872 2-AdamantoneC10H14O
   873 2-Isopropyl-4-methylphenolC10H14O
   874 2-Isopropyl-5-methylphenolC10H14O
   875 2-Isopropyl-6-methylphenolC10H14O
   876 2-Methyl-5-isopropylphenolC10H14O


ΔHf: -82.4 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
5-Nonanone
 H=-82.44 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20430285 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50998664 +1  122.0981536 +1    0.0000000 +0     2     1     0
  C     1.53128165 +1  110.8844367 +1   -0.1659535 +1     3     2     1
  C     1.53304296 +1  111.0642592 +1  179.9423321 +1     4     3     2
  C     1.52860088 +1  110.6178050 +1  179.9826171 +1     5     4     3
  C     1.51002497 +1  122.0895217 +1 -179.9633315 +1     2     1     3
  C     1.53124979 +1  110.8969039 +1   -0.1783349 +1     7     2     1
  C     1.53301457 +1  111.0665809 +1 -179.8851358 +1     8     7     2
  C     1.52858092 +1  110.6241290 +1 -179.9078780 +1     9     8     7
  H     1.10798831 +1  109.8050599 +1  122.1385694 +1     3     2     4
  H     1.10812026 +1  109.7798192 +1  115.8141178 +1     3     2    11
  H     1.10808934 +1  109.9411637 +1  122.5850072 +1     4     3     5
  H     1.10819627 +1  109.9410371 +1  114.8832842 +1     4     3    13
  H     1.10614544 +1  110.1456065 +1  121.8105465 +1     5     4     6
  H     1.10623551 +1  110.1367309 +1  116.4680291 +1     5     4    15
  H     1.09604243 +1  111.4375549 +1  -60.1264555 +1     6     5     4
  H     1.09606921 +1  111.4465743 +1  119.9944286 +1     6     5    17
  H     1.09534695 +1  111.3017832 +1  120.0018061 +1     6     5    18
  H     1.10798844 +1  109.7937553 +1  122.1212820 +1     7     2     8
  H     1.10811545 +1  109.7919114 +1  115.8158413 +1     7     2    20
  H     1.10811980 +1  109.9488359 +1  122.5982268 +1     8     7     9
  H     1.10818942 +1  109.9294018 +1  114.8774230 +1     8     7    22
  H     1.10615408 +1  110.1460751 +1 -121.8044156 +1     9     8    10
  H     1.10623619 +1  110.1342030 +1 -116.4616425 +1     9     8    24
  H     1.09606935 +1  111.4462877 +1  -59.9191227 +1    10     9     8
  H     1.09604853 +1  111.4368259 +1  119.9919167 +1    10     9    26
  H     1.09532578 +1  111.3106538 +1  119.9937442 +1    10     9    27