Accuracy

octanal    840 Octanal

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    #  Species Formula
   830 6-Methyl-5-hepten-2-oneC8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 Octanal C8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O


ΔHf: -69.8 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
Octanal
 H=-69.77 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52898033 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53445485 +1  110.8470971 +1    0.0000000 +0     2     1     0
  C     1.53375062 +1  110.7881014 +1  179.9042706 +1     3     2     1
  C     1.53399751 +1  110.6559822 +1  179.9680346 +1     4     3     2
  C     1.53458672 +1  110.6203301 +1  179.9025738 +1     5     4     3
  C     1.52888344 +1  110.6059078 +1  179.9793914 +1     6     5     4
  C     1.50364299 +1  112.1061734 +1  179.8983192 +1     7     6     5
  O     1.20649857 +1  121.4879822 +1 -179.8721485 +1     8     7     6
  H     1.09565629 +1  111.4682237 +1  -59.9836211 +1     1     2     3
  H     1.09565436 +1  111.4575449 +1  120.1591009 +1     1     2    10
  H     1.09568802 +1  111.2050040 +1  119.9115806 +1     1     2    11
  H     1.10631311 +1  109.9360882 +1  121.9849138 +1     2     1     3
  H     1.10637100 +1  109.9235786 +1  116.1228469 +1     2     1    13
  H     1.10595723 +1  109.9035603 +1  122.0057493 +1     3     2     4
  H     1.10606024 +1  109.9060188 +1  116.0460021 +1     3     2    15
  H     1.10601439 +1  109.9339604 +1  121.9663469 +1     4     3     5
  H     1.10608857 +1  109.9253208 +1  116.1631682 +1     4     3    17
  H     1.10627184 +1  109.9113412 +1  121.9603717 +1     5     4     6
  H     1.10636715 +1  109.9165270 +1  116.1378674 +1     5     4    19
  H     1.10718502 +1  109.7027237 +1  122.0282954 +1     6     5     7
  H     1.10720821 +1  109.7048865 +1  116.0366329 +1     6     5    21
  H     1.11112197 +1  110.7188062 +1  122.5180040 +1     7     6     8
  H     1.11124750 +1  110.7140152 +1  115.0326124 +1     7     6    23
  H     1.09703576 +1  117.9972032 +1 -179.9927529 +1     8     7     9