Accuracy

isobutyl phenyl ketone    908 Isobutyl phenyl ketone

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    #  Species Formula
   898 2-tert-Butyl-p-cresolC11H16O
   899 3-Methyl-2-phenylbutane-2-olC11H16O
   900 CycloundecanoneC11H20O
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O
   904 DibenzofuranC12H8O
   905 m-HydroxybiphenylC12H10O
   906 o-HydroxybiphenylC12H10O
   907 p-HydroxybiphenylC12H10O
   908 Isobutyl phenyl ketone C12H16O
   909 2,6-DiisopropylphenolC12H18O
   910 BenzophenoneC13H10O
   911 AnthoneC14H10O
   912 1,1'-DiadamantylketoneC21H30O
   913 Nitric oxide, cationNO
   914 Nitric oxideNO
   915 Nitrogen oxide (Geo)NO
   916 Lithium oxynitride (Geo)LiNO
   917 NCOCNO
   918 Hydrogen isocyanate (Geo)HCNO


ΔHf: -38.4 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
Isobutyl phenyl ketone
 H=-38.41 HR=NIST
  C     0.00346705 +1  -0.00346035 +1   0.01707427 +1
  C     1.26965136 +1   0.27757803 +1  -0.49014500 +1
  C     1.87166341 +1   1.50181571 +1  -0.20919331 +1
  C     1.20301322 +1   2.43811558 +1   0.57834031 +1
  C    -0.06711972 +1   2.15873601 +1   1.07654133 +1
  C    -0.68087573 +1   0.93535101 +1   0.79444922 +1
  C    -0.62134405 +1  -1.32210294 +1  -0.27822624 +1
  C    -0.12536433 +1  -2.46034443 +1   0.57466941 +1
  O    -1.44898482 +1  -1.45658378 +1  -1.14252541 +1
  H     1.78551786 +1  -0.45381553 +1  -1.11054613 +1
  C    -2.04636608 +1   0.63565215 +1   1.30852385 +1
  H     1.67452751 +1   3.39395951 +1   0.80203107 +1
  H     2.85889137 +1   1.72769220 +1  -0.60507347 +1
  C    -1.09656668 +1  -3.65337042 +1   0.57067875 +1
  H     0.05568761 +1  -2.11575689 +1   1.61191523 +1
  H     0.86864926 +1  -2.77768396 +1   0.19488907 +1
  C    -2.38345223 +1  -3.30697500 +1   1.32710749 +1
  H    -1.35993143 +1  -3.89610182 +1  -0.49014185 +1
  H    -2.18274977 +1  -3.01519543 +1   2.36199165 +1
  H    -2.91741141 +1  -2.48298398 +1   0.83690616 +1
  H    -2.73985937 +1   0.41812699 +1   0.47704628 +1
  H    -2.04894432 +1  -0.24673473 +1   1.96599394 +1
  H    -2.48192666 +1   1.46602739 +1   1.87936017 +1
  H    -3.06787286 +1  -4.16222652 +1   1.35241797 +1
  H     0.47913379 +1  -5.16769759 +1   0.65377689 +1
  H    -0.11001650 +1  -4.66042029 +1   2.24284591 +1
  H    -0.58525889 +1   2.89790531 +1   1.68367567 +1
  C    -0.41415375 +1  -4.86747223 +1   1.21137757 +1
  H    -1.08731722 +1  -5.73149391 +1   1.23649734 +1