Accuracy

2-octanone    836 2-Octanone

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    #  Species Formula
   826 Bicyclo[3.2.1]octan-8-oneC8H12O
   827 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   828 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   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-Octanone C8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   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


ΔHf: -82.5 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
2-Octanone
 H=-82.47 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20467268 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50265289 +1  121.4610073 +1    0.0000000 +0     2     1     0
  C     1.50867966 +1  122.3392319 +1 -179.9735881 +1     2     1     3
  C     1.53118485 +1  110.9976308 +1   -0.0339633 +1     4     2     1
  C     1.53231522 +1  110.9939862 +1 -179.9163202 +1     5     4     2
  C     1.53406497 +1  110.4432792 +1 -179.9774059 +1     6     5     4
  C     1.53445503 +1  110.8296145 +1 -179.9033324 +1     7     6     5
  C     1.52855011 +1  110.8306011 +1 -179.9620479 +1     8     7     6
  H     1.09678120 +1  111.6337399 +1  120.2243731 +1     3     2     1
  H     1.09687803 +1  111.5680540 +1  120.7162786 +1     3     2    10
  H     1.10121650 +1  111.0385002 +1  119.5840462 +1     3     2    11
  H     1.10823637 +1  109.7668649 +1  122.2361329 +1     4     2     5
  H     1.10842808 +1  109.7424025 +1  115.6114307 +1     4     2    13
  H     1.10830575 +1  109.8965283 +1  122.5967385 +1     5     4     6
  H     1.10835606 +1  109.8865448 +1  114.8958306 +1     5     4    15
  H     1.10572573 +1  110.1832213 +1  121.7491703 +1     6     5     7
  H     1.10583540 +1  110.1809707 +1  116.5616991 +1     6     5    17
  H     1.10619162 +1  110.0727598 +1  121.9625511 +1     7     6     8
  H     1.10628555 +1  110.0515791 +1  116.1677844 +1     7     6    19
  H     1.10612966 +1  110.0086690 +1  121.9181686 +1     8     7     9
  H     1.10622695 +1  110.0124084 +1  116.2201382 +1     8     7    21
  H     1.09577325 +1  111.4411688 +1  -59.9455573 +1     9     8     7
  H     1.09576068 +1  111.4344189 +1  120.1031423 +1     9     8    23
  H     1.09548486 +1  111.2596194 +1  119.9420286 +1     9     8    24