Accuracy

1,trans-3-pentadiene    151 1,trans-3-Pentadiene

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

    

    #  Species Formula
   141 n-Butyl lithiumH9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   150 1,cis-3-PentadieneC5H8
   151 1,trans-3-Pentadiene C5H8
   152 Bicyclo(2.1.0)-pentaneC5H8
   153 CyclopenteneC5H8
   154 IsopreneC5H8
   155 Methylene cyclobutaneC5H8
   156 Spiropentane (Geo)C5H8
   157 SpiropentaneC5H8
   158 Cyclopentyl, cationC5H9
   159 2-Methyl-2-buteneC5H10
   160 cis-2-PenteneC5H10
   161 cis-DimethylcyclopropaneC5H10


ΔHf: 18.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
1,trans-3-Pentadiene
 HR=C&P1970 H=18.1
  C    -0.01491493 +1  -0.01570804 +1   0.02838090 +1
  C     1.32027474 +1  -0.01650906 +1   0.02548239 +1
  C     2.13445514 +1   1.19541000 +1   0.03302188 +1
  C     1.88319481 +1   2.25237079 +1  -0.74904399 +1
  C     2.72001006 +1   3.48254311 +1  -0.74834238 +1
  H    -0.60725582 +1  -0.91701026 +1   0.03231400 +1
  H    -0.61447059 +1   0.88088034 +1   0.03673269 +1
  H     1.89019427 +1  -0.94894937 +1   0.03077710 +1
  H     2.98161189 +1   1.17604259 +1   0.71920720 +1
  H     1.04294942 +1   2.26541393 +1  -1.44254921 +1
  H     3.56930922 +1   3.42482706 +1  -0.05513337 +1
  H     3.13166930 +1   3.68245393 +1  -1.74886780 +1
  H     2.12545031 +1   4.36302758 +1  -0.46008447 +1