Accuracy

4-octanone    839 4-Octanone

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    #  Species Formula
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   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-Octanone C8H16O
   840 OctanalC8H16O
   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


ΔHf: -83.5 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
4-Octanone
 H=-83.49 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20455550 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50953996 +1  122.1000011 +1    0.0000000 +0     2     1     0
  C     1.53222351 +1  110.9855859 +1    0.1945155 +1     3     2     1
  C     1.52656213 +1  111.1212768 +1 -179.9851883 +1     4     3     2
  C     1.51000704 +1  122.0684006 +1  179.9859395 +1     2     1     3
  C     1.53132012 +1  110.9165277 +1   -0.0132251 +1     6     2     1
  C     1.53300765 +1  111.0697148 +1 -179.8981253 +1     7     6     2
  C     1.52853552 +1  110.6346384 +1  179.9992635 +1     8     7     6
  H     1.10791081 +1  109.8951266 +1  122.1668575 +1     3     2     4
  H     1.10811266 +1  109.8309024 +1  115.7887475 +1     3     2    10
  H     1.10858730 +1  109.8258328 +1  122.6082239 +1     4     3     5
  H     1.10862969 +1  109.8367789 +1  114.8265688 +1     4     3    12
  H     1.09542176 +1  111.6655049 +1  -60.1840379 +1     5     4     3
  H     1.09542830 +1  111.6531291 +1  120.6112707 +1     5     4    14
  H     1.09663017 +1  111.0010267 +1  119.6784113 +1     5     4    15
  H     1.10798418 +1  109.7996142 +1  122.1412398 +1     6     2     7
  H     1.10816975 +1  109.7679311 +1  115.7877222 +1     6     2    17
  H     1.10815662 +1  109.9339219 +1  122.6052250 +1     7     6     8
  H     1.10819711 +1  109.9210008 +1  114.8719189 +1     7     6    19
  H     1.10617296 +1  110.1341548 +1  121.7907274 +1     8     7     9
  H     1.10625627 +1  110.1384728 +1  116.4545623 +1     8     7    21
  H     1.09607244 +1  111.4479201 +1  -59.9058971 +1     9     8     7
  H     1.09604733 +1  111.4422351 +1  119.9971996 +1     9     8    23
  H     1.09533414 +1  111.3085945 +1  119.9954205 +1     9     8    24