Accuracy

o-tert-butylphenol    883 o-tert-Butylphenol

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

    

    #  Species Formula
   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
   883 o-tert-Butylphenol C10H14O
   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
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O


ΔHf: -47.6 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-tert-Butylphenol
 H=-47.59 HR=NIST
  C     0.05562411 +1   0.10015560 +1  -0.68281221 +1
  C     1.29854206 +1  -0.02492584 +1  -0.06704727 +1
  C     1.81511742 +1   1.13623268 +1   0.54004355 +1
  C     1.14370440 +1   2.35845109 +1   0.53815137 +1
  C    -0.09702726 +1   2.44023559 +1  -0.08976729 +1
  C    -0.63814289 +1   1.31336102 +1  -0.69718323 +1
  C     2.06700311 +1  -1.32815314 +1  -0.03655657 +1
  C     2.25736232 +1  -1.76529320 +1   1.42750528 +1
  C     1.33140563 +1  -2.46235784 +1  -0.77692390 +1
  C     3.43267985 +1  -1.13045926 +1  -0.71938828 +1
  O     3.02850981 +1   1.02319454 +1   1.14938605 +1
  H    -0.40410446 +1  -0.75960681 +1  -1.17109020 +1
  H    -1.60636149 +1   1.37120615 +1  -1.18834568 +1
  H     1.57786812 +1   3.22931241 +1   1.01608467 +1
  H     1.29371555 +1  -1.87620654 +1   1.93466946 +1
  H     2.84462005 +1  -1.03277264 +1   1.99467043 +1
  H     2.78564075 +1  -2.72143511 +1   1.48941832 +1
  H     1.18618773 +1  -2.22369112 +1  -1.83519036 +1
  H     0.35414961 +1  -2.66894526 +1  -0.32889030 +1
  H     1.91041483 +1  -3.39174250 +1  -0.73150590 +1
  H     4.05255108 +1  -0.40221863 +1  -0.18219121 +1
  H     3.31323173 +1  -0.76606570 +1  -1.74437163 +1
  H     3.99520514 +1  -2.06822567 +1  -0.75645421 +1
  H     3.32375753 +1   1.87752107 +1   1.54577412 +1
  H    -0.63759718 +1   3.38482371 +1  -0.10227402 +1