Accuracy

2,4-dimethyl 3-pentanone    797 2,4-Dimethyl 3-pentanone

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    #  Species Formula
   787 o-CresolC7H8O
   788 p-CresolC7H8O
   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-pentanone C7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   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


ΔHf: -74.4 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
2,4-Dimethyl 3-pentanone
 H=-74.4 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52998743 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52282235 +1  108.0912880 +1    0.0000000 +0     2     1     0
  C     1.52241011 +1  117.5826009 +1 -118.3421752 +1     3     2     1
  C     1.52963351 +1  108.1650187 +1  118.0878867 +1     4     3     2
  C     1.52957038 +1  108.2659440 +1  120.7535522 +1     4     3     5
  C     1.52934747 +1  111.3017382 +1  118.8381564 +1     2     1     3
  O     1.20400253 +1  121.1624426 +1  179.8665211 +1     3     2     4
  H     1.09955599 +1  111.0491284 +1  -58.1256167 +1     1     2     3
  H     1.09530343 +1  111.6954512 +1  119.9194667 +1     1     2     9
  H     1.09548896 +1  111.2504183 +1  120.4350213 +1     1     2    10
  H     1.11498568 +1  109.1838744 +1  120.6081766 +1     2     1     7
  H     1.11507660 +1  110.7159971 +1  119.6290500 +1     4     3     6
  H     1.09539445 +1  111.7043559 +1  -61.6983227 +1     5     4     3
  H     1.09972947 +1  111.0246621 +1  119.7575354 +1     5     4    14
  H     1.09541459 +1  111.3033180 +1  119.7284429 +1     5     4    15
  H     1.09971389 +1  111.0301277 +1  -58.0282226 +1     6     4     3
  H     1.09534988 +1  111.7052330 +1  119.8557429 +1     6     4    17
  H     1.09551955 +1  111.2715133 +1  120.4723661 +1     6     4    18
  H     1.09539382 +1  111.6857889 +1  178.3821348 +1     7     2     1
  H     1.09977333 +1  111.0302583 +1  119.7975033 +1     7     2    20
  H     1.09543549 +1  111.3059768 +1  119.7207941 +1     7     2    21