PM7 Accuracy

p-tert-butyl phenol    888 p-tert-Butyl phenol

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

   

    #  Species Formula
   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-ButylphenolC10H14O
   886 o-tert-ButylphenolC10H14O
   887 p-sec-ButylphenolC10H14O
   888 p-tert-Butyl phenol C10H14O
   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
   896 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   897 DecanolC10H22O
   898 Dipentyl etherC10H22O


DHf: -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