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

1-phenylethenol    809 1-Phenylethenol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   799 2,4-Dimethyl 3-pentanoneC7H14O
   800 2-Methyl cis-cyclohexanolC7H14O
   801 3,3-Dimethyl-2-pentanoneC7H14O
   802 4-HeptanoneC7H14O
   803 HeptanalC7H14O
   804 t-Butyl ethyl ketoneC7H14O
   805 n-HeptanolC7H16O
   806 t-Butyl isopropyl etherC7H16O
   807 BenzofuranC8H6O
   808 1,3-Dihydro isobenzofuranC8H8O
   809 1-Phenylethenol C8H8O
   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 phenolC8H10O


ΔHf: -11.0 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
1-Phenylethenol
 H=-11.0 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39394968 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39248977 +1  120.1201156 +1    0.0000000 +0     2     1     0
  C     1.39969990 +1  120.0767832 +1   -0.0011333 +1     3     2     1
  C     1.39873651 +1  119.5991924 +1   -0.0050512 +1     4     3     2
  C     1.39248216 +1  120.1265325 +1   -0.0098875 +1     5     4     3
  C     1.46670265 +1  120.1565224 +1  179.9997159 +1     4     3     5
  C     1.33872858 +1  128.5644557 +1 -179.9874592 +1     7     4     3
  O     1.36728065 +1  110.0356182 +1 -179.9958174 +1     7     4     8
  H     1.08836124 +1  120.0273395 +1  179.9810816 +1     1     2     3
  H     1.08851461 +1  120.0067093 +1 -179.9872810 +1     2     1     3
  H     1.09214192 +1  119.8996717 +1  179.9961472 +1     3     2     4
  H     1.08942977 +1  120.2225566 +1 -179.9976809 +1     5     4     6
  H     1.08821685 +1  119.8554694 +1 -179.9965758 +1     6     5     4
  H     1.07457353 +1  123.8689543 +1    0.0052095 +1     8     7     4
  H     1.07430183 +1  124.0537625 +1  179.9985171 +1     8     7    15
  H     0.98658851 +1  112.1720439 +1 -179.9987342 +1     9     7     4