PM7 Accuracy

o-sec-butylphenol    885 o-sec-Butylphenol

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

   

    #  Species Formula
   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-isopropylphenolC10H14O
   884 m-tert-ButylphenolC10H14O
   885 o-sec-Butylphenol C10H14O
   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
   894 Beta-caran-3-olC10H18O
   895 CyclodecanoneC10H18O


DHf: -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