Accuracy

2-isopropyl-4-methylphenol    871 2-Isopropyl-4-methylphenol

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    #  Species Formula
   861 2,6-Dimethyl-4-heptanoneC9H18O
   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-methylphenol C10H14O
   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


ΔHf: -47.4 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-Isopropyl-4-methylphenol
 H=-47.42 HR=NIST
  C    -0.00555866 +1   0.00686556 +1   0.03609260 +1
  C     1.32814951 +1  -0.04688242 +1  -0.37787191 +1
  C     1.94323151 +1   1.15744038 +1  -0.73681381 +1
  C     1.26339755 +1   2.38138426 +1  -0.70419796 +1
  C    -0.06061749 +1   2.40120715 +1  -0.29255300 +1
  C    -0.69957757 +1   1.21448600 +1   0.08543906 +1
  C     2.03053865 +1  -1.37547503 +1  -0.41309889 +1
  C     2.52563521 +1  -1.70604396 +1  -1.82796797 +1
  C     3.17499582 +1  -1.41208243 +1   0.60853107 +1
  H     1.29894260 +1  -2.17845023 +1  -0.12399307 +1
  O     3.23647270 +1   1.25901773 +1  -1.14350279 +1
  H    -0.51164584 +1  -0.91363469 +1   0.32511878 +1
  C    -2.11928991 +1   1.25791163 +1   0.54025604 +1
  H     1.78382652 +1   3.28892904 +1  -1.00082337 +1
  H     3.35907142 +1  -1.07274280 +1  -2.14942408 +1
  H     1.71982548 +1  -1.57393274 +1  -2.56173057 +1
  H     2.86649435 +1  -2.74562384 +1  -1.89123989 +1
  H     2.79255711 +1  -1.24022918 +1   1.62321397 +1
  H     3.93493439 +1  -0.64589514 +1   0.42408147 +1
  H     3.67822675 +1  -2.38507207 +1   0.60387757 +1
  H    -2.23011449 +1   1.88462122 +1   1.43756860 +1
  H    -2.77346551 +1   1.67817900 +1  -0.23735200 +1
  H    -2.51720245 +1   0.26669317 +1   0.79284058 +1
  H     3.68824093 +1   0.37685536 +1  -1.18087155 +1
  H    -0.60726105 +1   3.34215737 +1  -0.26301415 +1