PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

3,4-dimethyl phenol    817 3,4-Dimethyl phenol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   807 BenzofuranC8H6O
   808 1,3-Dihydro isobenzofuranC8H8O
   809 1-PhenylethenolC8H8O
   810 2,3-Dihydro-benzofuranC8H8O
   811 AcetophenoneC8H8O
   812 2,3-Dimethyl phenolC8H10O
   813 2,4-Dimethyl phenolC8H10O
   814 2,5-Dimethyl phenolC8H10O
   815 2,6-Dimethyl phenolC8H10O
   816 2-Ethyl phenolC8H10O
   817 3,4-Dimethyl phenol C8H10O
   818 3,5-Dimethyl phenolC8H10O
   819 3-Ethyl phenolC8H10O
   820 4-Ethyl phenolC8H10O
   821 Benzyl alcoholC8H10O
   822 EthoxybenzeneC8H10O
   823 PhenetoleC8H10O
   824 1-MethylnorcamphorC8H12O
   825 Bicyclo[2.2.2]octanoneC8H12O
   826 Bicyclo[3.2.1]octan-2-oneC8H12O
   827 Bicyclo[3.2.1]octan-3-oneC8H12O


ΔHf: -37.4 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
3,4-Dimethyl phenol
 H=-37.44 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.49268049 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40081728 +1  117.0636899 +1    0.0000000 +0     2     1     0
  C     1.39099278 +1  119.0431598 +1 -179.9924450 +1     3     2     1
  C     1.39911937 +1  122.2665941 +1    0.0016276 +1     4     3     2
  C     1.38640952 +1  117.8077669 +1    0.0159638 +1     5     4     3
  C     1.39879078 +1  123.1329514 +1 -179.9693102 +1     2     1     3
  C     1.49282776 +1  123.2631892 +1   -0.0045065 +1     7     2     1
  O     1.36037461 +1  122.4726529 +1  179.9959787 +1     4     3     5
  H     1.10027274 +1  111.1057523 +1  -59.3444133 +1     1     2     3
  H     1.10032750 +1  111.0695198 +1  119.5007410 +1     1     2    10
  H     1.09813750 +1  113.4474433 +1  120.2127631 +1     1     2    11
  H     1.08393318 +1  120.1339700 +1 -179.9931850 +1     3     2     4
  H     1.08583443 +1  120.1675409 +1 -179.9922285 +1     5     4     6
  H     1.09053748 +1  119.3344020 +1 -179.9975103 +1     6     5     4
  H     1.09995909 +1  111.1356316 +1  119.7095588 +1     8     7     2
  H     1.10001413 +1  111.1550854 +1  119.6816397 +1     8     7    16
  H     1.09764364 +1  113.4130393 +1  120.1148516 +1     8     7    17
  H     0.98639816 +1  112.0952498 +1   -0.0039911 +1     9     4     3