PM7 Accuracy

4-methyl-3-isopropylphenol    883 4-Methyl-3-isopropylphenol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O
   879 3-Methyl-2-isopropylphenolC10H14O
   880 3-Methyl-5-isopropylphenolC10H14O
   881 4-Isopropyl-2-methylphenolC10H14O
   882 4-Isopropyl-3-methylphenolC10H14O
   883 4-Methyl-3-isopropylphenol C10H14O
   884 m-tert-ButylphenolC10H14O
   885 o-sec-ButylphenolC10H14O
   886 o-tert-ButylphenolC10H14O
   887 p-sec-ButylphenolC10H14O
   888 p-tert-Butyl phenolC10H14O
   889 1-AdamantolC10H16O
   890 2-AdamantolC10H16O
   891 CamphorC10H16O
   892 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   893 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O


DHf: -44.2 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
4-Methyl-3-isopropylphenol
 H=-44.24 HR=NIST
  C    -0.01505852  1  -0.00219334  1  -0.01710550  1
  C     1.33581938  1  -0.01961241  1   0.36004501  1
  C     2.02643963  1   1.17939561  1   0.50034205  1
  C     1.41976041  1   2.41866315  1   0.27587563  1
  C     0.08542406  1   2.42015776  1  -0.09620770  1
  C    -0.64183981  1   1.22730078  1  -0.24576024  1
  C    -1.14620093  1  -1.61198899  1  -1.58111377  1
  C    -1.82229039  1  -1.50791537  1   0.86921327  1
  C    -2.07080229  1   1.38881429  1  -0.64902455  1
  O     3.33638170  1   1.23011218  1   0.86478730  1
  H    -0.32207935  1  -1.46748049  1  -2.29025214  1
  H    -1.95384930  1  -0.93922917  1  -1.88660944  1
  H     1.98803610  1   3.33637877  1   0.39361764  1
  C    -0.68109256  1  -1.35346946  1  -0.14309722  1
  H     0.07598183  1  -2.14980961  1   0.09971289  1
  H    -1.51291896  1  -2.63750646  1  -1.69679407  1
  H    -2.65772307  1  -0.83146212  1   0.66302146  1
  H    -1.47506588  1  -1.28922971  1   1.88617257  1
  H    -2.21842846  1  -2.52912441  1   0.86218666  1
  H    -2.15183946  1   1.91173598  1  -1.61342000  1
  H    -2.60746916  1   0.43846279  1  -0.75978232  1
  H    -2.62481902  1   1.98027183  1   0.09476411  1
  H     3.71592231  1   0.33167545  1   1.01035302  1
  H    -0.41606889  1   3.37165586  1  -0.27780668  1
  H     1.84125667  1  -0.96267216  1   0.54176051  1