Accuracy

m-tert-butylphenol    881 m-tert-Butylphenol

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

    

    #  Species Formula
   871 2-Isopropyl-4-methylphenolC10H14O
   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-Butylphenol C10H14O
   882 o-sec-ButylphenolC10H14O
   883 o-tert-ButylphenolC10H14O
   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


ΔHf: -44.3 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
m-tert-Butylphenol
 H=-44.26 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39443770 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39326777 +1  117.4791579 +1    0.0000000 +0     2     1     0
  C     1.39954619 +1  122.8706320 +1   -0.1148844 +1     3     2     1
  C     1.39049622 +1  118.8368583 +1    0.0038227 +1     4     3     2
  C     1.38968714 +1  120.7201213 +1    0.1072541 +1     1     2     3
  C     1.51753539 +1  122.1201078 +1  179.9335414 +1     5     4     3
  C     1.53964205 +1  108.5049316 +1 -118.2907357 +1     7     5     4
  C     1.53956822 +1  108.7632154 +1 -119.9542737 +1     7     5     8
  C     1.53763846 +1  112.7260789 +1 -120.0518750 +1     7     5     9
  O     1.36026765 +1  122.3499540 +1 -179.9805236 +1     3     2     4
  H     1.08992178 +1  119.4687927 +1  179.9776097 +1     1     2     6
  H     1.08217125 +1  121.0239465 +1  179.8234189 +1     2     1     3
  H     1.08698801 +1  118.5513144 +1 -179.8838226 +1     4     3     5
  H     1.08712196 +1  119.2873620 +1 -179.9125770 +1     6     1     2
  H     1.09599726 +1  111.0254715 +1   59.3942642 +1     8     7     5
  H     1.09462573 +1  111.8666598 +1 -119.9748584 +1     8     7    16
  H     1.09477853 +1  111.1244796 +1 -120.1071754 +1     8     7    17
  H     1.09644665 +1  110.8563736 +1  -54.7899522 +1     9     7     5
  H     1.09475996 +1  111.7998108 +1  119.6251925 +1     9     7    19
  H     1.09418587 +1  111.4359251 +1  120.2652500 +1     9     7    20
  H     1.09581827 +1  111.5747104 +1  -60.1317357 +1    10     7     5
  H     1.09563098 +1  111.5560591 +1  120.9812962 +1    10     7    22
  H     1.09572311 +1  110.8597476 +1  119.5834335 +1    10     7    23
  H     0.98637853 +1  112.1843338 +1   -0.0107093 +1    11     3     2