Accuracy

(z)-1,3,5-hexatriene    176 (Z)-1,3,5-Hexatriene

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

    

    #  Species Formula
   166 Neopentane (Geo)C5H12
   167 NeopentaneC5H12
   168 Lithium cyclopentadienide (Geo)H5LiC5
   169 Cyclopentadienylberyllium hydrideH6BeC5
   170 C6H5 radicalC6H5
   171 BenzeneC6H6
   172 Benzene (Geo)C6H6
   173 FulveneC6H6
   174 Fulvene (Geo)C6H6
   175 (E)-1,3,5-HexatrieneC6H8
   176 (Z)-1,3,5-Hexatriene C6H8
   177 1,3-CyclohexadieneC6H8
   178 1,4-CyclohexadieneC6H8
   179 1,2-DimethylcyclobuteneC6H10
   180 1,5-HexadieneC6H10
   181 1-Methyl cyclopenteneC6H10
   182 3-Methyl cyclopenteneC6H10
   183 4-Methyl cyclopenteneC6H10
   184 BicyclopropylC6H10
   185 Cyclohexene (Geo)C6H10
   186 CyclohexeneC6H10


ΔHf: 41.1 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
(Z)-1,3,5-Hexatriene
 H=41.1 HR=NIST
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.07869628 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.33748318 +1  123.8247125 +1    0.0000000 +0     2     1     0
  C     1.45532955 +1  122.3225930 +1    0.0016216 +1     3     2     1
  C     1.34464423 +1  125.3998716 +1 -179.9539478 +1     4     3     2
  C     1.45567948 +1  125.3891294 +1   -0.0022063 +1     5     4     3
  C     1.33714665 +1  122.5802214 +1 -179.9991932 +1     6     5     4
  H     1.07884460 +1  112.8368756 +1 -179.9903832 +1     2     1     3
  H     1.09196651 +1  120.8841618 +1  179.9953614 +1     3     2     4
  H     1.09461023 +1  115.1733575 +1 -179.9972256 +1     4     3     5
  H     1.09472116 +1  119.5590202 +1  179.9959205 +1     5     4     6
  H     1.09218641 +1  116.4284248 +1  179.9997435 +1     6     5     7
  H     1.07855756 +1  123.9612347 +1   -0.0032755 +1     7     6     5
  H     1.07897756 +1  123.2099420 +1  179.9973017 +1     7     6    13