Accuracy

3,5-dimethyl phenol    816 3,5-Dimethyl phenol

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

    

    #  Species Formula
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 AcetophenoneC8H8O
   810 2,3-Dimethyl phenolC8H10O
   811 2,4-Dimethyl phenolC8H10O
   812 2,5-Dimethyl phenolC8H10O
   813 2,6-Dimethyl phenolC8H10O
   814 2-Ethyl phenolC8H10O
   815 3,4-Dimethyl phenolC8H10O
   816 3,5-Dimethyl phenol C8H10O
   817 3-Ethyl phenolC8H10O
   818 4-Ethyl phenolC8H10O
   819 Benzyl alcoholC8H10O
   820 EthoxybenzeneC8H10O
   821 PhenetoleC8H10O
   822 1-MethylnorcamphorC8H12O
   823 Bicyclo[2.2.2]octanoneC8H12O
   824 Bicyclo[3.2.1]octan-2-oneC8H12O
   825 Bicyclo[3.2.1]octan-3-oneC8H12O
   826 Bicyclo[3.2.1]octan-8-oneC8H12O


ΔHf: -38.6 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
3,5-Dimethyl phenol
 H=-38.63 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.35913894 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39825593 +1  115.1061291 +1    0.0000000 +0     2     1     0
  C     1.39175313 +1  118.0736284 +1  179.9987295 +1     3     2     1
  C     1.40089258 +1  120.2674084 +1   -0.0104320 +1     4     3     2
  C     1.39410098 +1  120.5339300 +1    0.0130571 +1     5     4     3
  C     1.39380131 +1  122.0555596 +1 -179.9989832 +1     2     1     3
  C     1.49139810 +1  120.3233750 +1  179.9703754 +1     4     3     5
  C     1.49167342 +1  120.5355962 +1  179.9969647 +1     6     5     4
  H     0.98680805 +1  112.1974153 +1  179.9973516 +1     1     2     3
  H     1.08503733 +1  119.8671098 +1  179.9950750 +1     3     2     4
  H     1.08540217 +1  119.4655727 +1  179.9969774 +1     5     4     6
  H     1.08193559 +1  121.2623311 +1   -0.0028306 +1     7     2     1
  H     1.10036357 +1  111.1278945 +1 -119.7548163 +1     8     4     3
  H     1.10028341 +1  111.1863270 +1 -119.3386303 +1     8     4    14
  H     1.09841110 +1  112.7986789 +1 -120.3566909 +1     8     4    15
  H     1.10031154 +1  111.1858481 +1  120.5137587 +1     9     6     5
  H     1.10027944 +1  111.1763982 +1  119.3702178 +1     9     6    17
  H     1.09801301 +1  112.8328132 +1  120.3249974 +1     9     6    18