Accuracy

p-tert-butyl phenol    885 p-tert-Butyl phenol

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

    

    #  Species Formula
   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-ButylphenolC10H14O
   884 p-sec-ButylphenolC10H14O
   885 p-tert-Butyl phenol C10H14O
   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
   894 DecanolC10H22O
   895 Dipentyl etherC10H22O


ΔHf: -44.5 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
p-tert-Butyl phenol
 H=-44.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39413016 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39328279 +1  118.3482004 +1    0.0000000 +0     2     1     0
  C     1.39799779 +1  122.0382515 +1    0.3496018 +1     3     2     1
  C     1.38797655 +1  118.2652969 +1   -0.3610296 +1     4     3     2
  C     1.39596820 +1  121.1863089 +1    0.3894162 +1     1     2     3
  C     1.51607715 +1  121.3041779 +1 -178.5997052 +1     6     1     2
  C     1.54079109 +1  110.7239155 +1 -143.5587147 +1     7     6     1
  C     1.53944364 +1  107.8186663 +1 -119.9168431 +1     7     6     8
  C     1.53961901 +1  111.9488651 +1 -120.1382841 +1     7     6     9
  O     1.36053553 +1  122.6206786 +1  179.8230861 +1     3     2     4
  H     1.08981204 +1  118.4260006 +1 -179.8080951 +1     1     2     6
  H     1.08373282 +1  120.4681939 +1  179.9162061 +1     2     1     3
  H     1.08662796 +1  119.9528910 +1  179.8681091 +1     4     3     5
  H     1.09028547 +1  118.8175243 +1  179.3092760 +1     5     4     3
  H     1.09571128 +1  111.0133694 +1   52.5191600 +1     8     7     6
  H     1.09436835 +1  112.0764035 +1 -120.7063291 +1     8     7    16
  H     1.09514558 +1  111.1722747 +1 -119.5537462 +1     8     7    17
  H     1.09564347 +1  111.1655487 +1  -59.9530685 +1     9     7     6
  H     1.09545152 +1  111.3512051 +1  119.5440388 +1     9     7    19
  H     1.09431700 +1  111.2985104 +1  120.2744865 +1     9     7    20
  H     1.09553948 +1  111.2090661 +1  -53.4053091 +1    10     7     6
  H     1.09480113 +1  111.9083991 +1  120.9987407 +1    10     7    22
  H     1.09548363 +1  111.0861925 +1  119.3344505 +1    10     7    23
  H     0.98631516 +1  112.0947429 +1    0.1496020 +1    11     3     2