PM7 Accuracy

1,4-pentadiene    149 1,4-Pentadiene

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    #  Species Formula
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   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-Pentadiene C5H8
   150 1,cis-3-PentadieneC5H8
   151 1,trans-3-PentadieneC5H8
   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


DHf: 25.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
1,4-Pentadiene
 HR=C&P1970 H=25.3
  C     0.00200550  1  -0.01250694  1  -0.04415683  1
  C     1.31958202  1  -0.08135548  1  -0.23013600  1
  C     2.21830909  1   1.11508056  1  -0.18320193  1
  C     3.20285991  1   1.09140359  1  -1.31075892  1
  C     4.48796055  1   1.41012426  1  -1.16344743  1
  H    -0.53603380  1   0.90329493  1   0.13963506  1
  H    -0.64466830  1  -0.87565897  1  -0.06218686  1
  H     1.82915969  1  -1.02653360  1  -0.41740885  1
  H     2.73203940  1   1.14508214  1   0.80417083  1
  H     1.63559344  1   2.06256615  1  -0.23000845  1
  H     2.78431463  1   0.80432720  1  -2.27562776  1
  H     5.19550688  1   1.41150934  1  -1.97784418  1
  H     4.93665142  1   1.69422766  1  -0.22499057  1