Accuracy

o-sec-butylphenol    882 o-sec-Butylphenol

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    #  Species Formula
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenolC10H14O
   878 4-Isopropyl-2-methylphenolC10H14O
   879 4-Isopropyl-3-methylphenolC10H14O
   880 4-Methyl-3-isopropylphenolC10H14O
   881 m-tert-ButylphenolC10H14O
   882 o-sec-Butylphenol C10H14O
   883 o-tert-ButylphenolC10H14O
   884 p-sec-ButylphenolC10H14O
   885 p-tert-Butyl phenolC10H14O
   886 1-AdamantolC10H16O
   887 2-AdamantolC10H16O
   888 CamphorC10H16O
   889 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 CyclodecanoneC10H18O


ΔHf: -45.8 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
o-sec-Butylphenol
 H=-45.75 HR=NIST
  C    -0.02072316 +1  -0.01846819 +1   0.06773055 +1
  C     1.21474432 +1   0.01101461 +1   0.71970303 +1
  C     1.68780822 +1   1.25891364 +1   1.14441237 +1
  C     0.97427192 +1   2.44475028 +1   0.92908079 +1
  C    -0.24928991 +1   2.37888682 +1   0.27676470 +1
  C    -0.74815208 +1   1.14790463 +1  -0.15287556 +1
  C     1.96584617 +1  -1.27270109 +1   0.93775942 +1
  C     3.33357908 +1  -1.22973111 +1   0.22399581 +1
  C     3.94496484 +1  -2.62347174 +1   0.09388873 +1
  C     2.09924335 +1  -1.56792128 +1   2.43756063 +1
  O     2.86601070 +1   1.43933551 +1   1.79458234 +1
  H    -0.42591660 +1  -0.97106826 +1  -0.27358289 +1
  H    -1.70725458 +1   1.09965062 +1  -0.66152188 +1
  H     1.39014103 +1   3.38731731 +1   1.27572553 +1
  H     1.38021632 +1  -2.11529413 +1   0.48113135 +1
  H     4.03728026 +1  -0.55930766 +1   0.75151594 +1
  H     3.20249333 +1  -0.78604483 +1  -0.78406342 +1
  H     3.27366282 +1  -3.30929007 +1  -0.43600053 +1
  H     4.16311169 +1  -3.06479261 +1   1.07279867 +1
  H     4.88640457 +1  -2.58953994 +1  -0.46684487 +1
  H     1.11197435 +1  -1.58135369 +1   2.91784783 +1
  H     2.70131269 +1  -0.82280201 +1   2.96752036 +1
  H     2.56256782 +1  -2.54629438 +1   2.60809705 +1
  H     3.34317634 +1   0.58458963 +1   1.96038934 +1
  H    -0.82210527 +1   3.28824105 +1   0.10053113 +1