Accuracy

3,3-dimethyl-2-pentanone    799 3,3-Dimethyl-2-pentanone

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    #  Species Formula
   789 2-Methyl-5-hexen-3-yn-2-olC7H10O
   790 2-NorbornanoneC7H10O
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanone C7H14O
   800 4-HeptanoneC7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 AcetophenoneC8H8O


ΔHf: -72.6 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
3,3-Dimethyl-2-pentanone
 H=-72.6 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52678127 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54414616 +1  114.2782831 +1    0.0000000 +0     2     1     0
  C     1.53412600 +1  107.6673888 +1  178.3824723 +1     3     2     1
  C     1.50240143 +1  118.8447536 +1  167.5935815 +1     4     3     2
  C     1.53107931 +1  110.8629861 +1  119.6634109 +1     3     2     4
  C     1.53329096 +1  110.9091745 +1  123.4355473 +1     3     2     6
  O     1.20591647 +1  120.8796165 +1  179.7363849 +1     4     3     5
  H     1.09522802 +1  111.7995428 +1  -60.6673580 +1     1     2     3
  H     1.09488608 +1  111.9289282 +1  121.0548140 +1     1     2     9
  H     1.09699660 +1  110.6496403 +1  119.5436463 +1     1     2    10
  H     1.11063715 +1  109.5437676 +1  122.6467030 +1     2     1     3
  H     1.10862730 +1  109.6770559 +1  114.5497332 +1     2     1    12
  H     1.09890792 +1  110.5947703 +1  -79.1791821 +1     5     4     3
  H     1.09531405 +1  112.5983686 +1  120.7245295 +1     5     4    14
  H     1.10101062 +1  110.8587150 +1  120.8511625 +1     5     4    15
  H     1.09492690 +1  112.1510819 +1  177.5929236 +1     6     3     2
  H     1.09576344 +1  111.5894346 +1  121.6376863 +1     6     3    17
  H     1.09762996 +1  110.8769333 +1  119.2473427 +1     6     3    18
  H     1.09710873 +1  111.3828110 +1   57.6498362 +1     7     3     2
  H     1.09485668 +1  112.1774280 +1  120.9947242 +1     7     3    20
  H     1.09685486 +1  110.9321434 +1  119.5822231 +1     7     3    21