PM7 Accuracy

(e)-1,3,5-hexatriene    176 (E)-1,3,5-Hexatriene

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

   

    #  Species Formula
   166 n-PentaneC5H12
   167 Neopentane (Geo)C5H12
   168 NeopentaneC5H12
   169 Lithium cyclopentadienide (Geo)H5LiC5
   170 Cyclopentadienylberyllium hydrideH6BeC5
   171 C6H5 radicalC6H5
   172 BenzeneC6H6
   173 Benzene (Geo)C6H6
   174 FulveneC6H6
   175 Fulvene (Geo)C6H6
   176 (E)-1,3,5-Hexatriene C6H8
   177 (Z)-1,3,5-HexatrieneC6H8
   178 1,3-CyclohexadieneC6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10


DHf: 40.1 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
(E)-1,3,5-Hexatriene
 H=40.1 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.07888293  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.33700697  1  123.8080033  1    0.0000000  0     2     1     0
  C     1.45625996  1  122.6765886  1   -0.0098384  1     3     2     1
  C     1.34432927  1  122.5069961  1  179.9900755  1     4     3     2
  C     1.45639494  1  122.4214671  1  179.9893493  1     5     4     3
  C     1.33684093  1  122.7175103  1  179.9960779  1     6     5     4
  H     1.07896200  1  112.8896462  1  179.9978505  1     2     1     3
  H     1.09258804  1  121.0988902  1 -179.9970204  1     3     2     4
  H     1.09165559  1  116.0483940  1  179.9963861  1     4     3     5
  H     1.09161996  1  121.3792956  1 -179.9979998  1     5     4     6
  H     1.09254930  1  116.0304000  1  179.9968865  1     6     5     7
  H     1.07874800  1  123.9315972  1   -0.0039919  1     7     6     5
  H     1.07909008  1  123.2024381  1  179.9993352  1     7     6    13