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

3-ethyl phenol    819 3-Ethyl phenol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   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 phenolC8H10O
   818 3,5-Dimethyl phenolC8H10O
   819 3-Ethyl phenol C8H10O
   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
   828 Bicyclo[3.2.1]octan-8-oneC8H12O
   829 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O


ΔHf: -34.9 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-Ethyl phenol
 H=-34.94 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53124411 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.49892833 +1  109.7028677 +1    0.0000000 +0     2     1     0
  C     1.39217241 +1  119.8670573 +1  -90.0031468 +1     3     2     1
  C     1.39790255 +1  118.2934773 +1  179.2189440 +1     4     3     2
  C     1.39546943 +1  122.6506949 +1    0.0227563 +1     5     4     3
  C     1.39407644 +1  117.9055617 +1   -0.0671919 +1     6     5     4
  C     1.39159167 +1  120.6780663 +1    0.1028340 +1     7     6     5
  O     1.35939328 +1  115.0231960 +1 -179.9860539 +1     5     4     6
  H     1.09652232 +1  111.3262962 +1  -59.4669446 +1     1     2     3
  H     1.09700488 +1  111.2528559 +1  119.5528177 +1     1     2    10
  H     1.09504169 +1  111.2843877 +1  120.1775921 +1     1     2    11
  H     1.10885353 +1  110.0344138 +1  122.3263302 +1     2     1     3
  H     1.10931079 +1  109.9553658 +1  115.4579147 +1     2     1    13
  H     1.08594935 +1  121.8129372 +1 -179.8422256 +1     4     3     5
  H     1.08271358 +1  121.2832749 +1 -179.9531640 +1     6     5     7
  H     1.08997652 +1  119.5229903 +1  179.9463530 +1     7     6     8
  H     1.08620534 +1  119.9281366 +1 -179.9062542 +1     8     7     6
  H     0.98676345 +1  112.2281334 +1 -179.9140517 +1     9     5     4