Accuracy

benzofuran    805 Benzofuran

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

    

    #  Species Formula
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-HeptanoneC7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 Benzofuran C8H6O
   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


ΔHf: 3.3 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
Benzofuran
 H=3.3 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39199789 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40467844 +1  121.5321152 +1    0.0000000 +0     2     1     0
  C     1.39184770 +1  121.7561264 +1   -0.0001156 +1     3     2     1
  C     1.39103608 +1  118.0504649 +1    0.0006121 +1     4     3     2
  C     1.38603990 +1  115.7978872 +1    0.0017682 +1     1     2     3
  O     1.38236162 +1  125.6926124 +1  179.9995208 +1     6     1     2
  C     1.39116098 +1  105.6277738 +1 -179.9997220 +1     7     6     1
  H     1.06739047 +1  112.1258028 +1  179.9981133 +1     8     7     6
  H     2.19538155 +1  134.5968629 +1  179.9981614 +1     8     7     9
  C     1.06898373 +1   28.9096296 +1   -0.0011535 +1    10     8     7
  H     1.08448919 +1  122.3487323 +1  179.9987705 +1     1     2     6
  H     1.08982425 +1  119.4013120 +1  179.9984948 +1     2     1     3
  H     1.08894266 +1  118.8232639 +1 -179.9994494 +1     3     2     4
  H     1.08679237 +1  121.2254074 +1  179.9995052 +1     4     3     5