PM7 Accuracy

1-phenylethenol    810 1-Phenylethenol

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

   

    #  Species Formula
   800 2,4-Dimethyl 3-pentanoneC7H14O
   801 2-Methyl cis-cyclohexanolC7H14O
   802 3,3-Dimethyl-2-pentanoneC7H14O
   803 4-HeptanoneC7H14O
   804 HeptanalC7H14O
   805 t-Butyl ethyl ketoneC7H14O
   806 n-HeptanolC7H16O
   807 t-Butyl isopropyl etherC7H16O
   808 BenzofuranC8H6O
   809 1,3-Dihydro isobenzofuranC8H8O
   810 1-Phenylethenol C8H8O
   811 2,3-Dihydro-benzofuranC8H8O
   812 AcetophenoneC8H8O
   813 2,3-Dimethyl phenolC8H10O
   814 2,4-Dimethyl phenolC8H10O
   815 2,5-Dimethyl phenolC8H10O
   816 2,6-Dimethyl phenolC8H10O
   817 2-Ethyl phenolC8H10O
   818 3,4-Dimethyl phenolC8H10O
   819 3,5-Dimethyl phenolC8H10O
   820 3-Ethyl phenolC8H10O


DHf: -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