Accuracy

2-isopropyl-5-methylphenol    872 2-Isopropyl-5-methylphenol

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    #  Species Formula
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenol C10H14O
   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-ButylphenolC10H14O


ΔHf: -44.1 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-Isopropyl-5-methylphenol
 H=-44.12 HR=NIST
  C    -0.01170404 +1  -0.00182774 +1   0.02532883 +1
  C     1.35010397 +1   0.00258713 +1   0.34036046 +1
  C     2.04509207 +1   1.20768120 +1   0.27719458 +1
  C     1.43641496 +1   2.41911139 +1  -0.08837576 +1
  C     0.08108938 +1   2.37958032 +1  -0.40343000 +1
  C    -0.64069782 +1   1.18611093 +1  -0.34644877 +1
  C     2.51076543 +1   4.05062233 +1  -1.61616524 +1
  C     1.52104753 +1   4.83268511 +1   0.57559447 +1
  H    -1.69811346 +1   1.18886001 +1  -0.59447273 +1
  H     3.04750643 +1   3.24067612 +1  -2.12462372 +1
  O     3.37327970 +1   1.27585262 +1   0.56888564 +1
  C    -0.77108083 +1  -1.28353050 +1   0.09046497 +1
  H     1.84996827 +1  -0.91455361 +1   0.62712120 +1
  C     2.24011942 +1   3.68659285 +1  -0.14914754 +1
  H    -0.42826685 +1   3.29724766 +1  -0.69982475 +1
  H     1.58101675 +1   4.22500007 +1  -2.16608203 +1
  H     3.12241611 +1   4.95523619 +1  -1.69233044 +1
  H     0.61925328 +1   5.15125500 +1   0.04381286 +1
  H     1.22277028 +1   4.52913351 +1   1.58588951 +1
  H     2.17313890 +1   5.70741856 +1   0.66967826 +1
  H    -0.70428238 +1  -1.73501776 +1   1.09139721 +1
  H    -0.37168514 +1  -2.01789145 +1  -0.62511219 +1
  H    -1.83798867 +1  -1.15943790 +1  -0.13628978 +1
  H     3.22845838 +1   3.52640135 +1   0.36037608 +1
  H     3.73932802 +1   0.39816116 +1   0.83110229 +1