PM7 Accuracy

spiropentane    157 Spiropentane

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

   

    #  Species Formula
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   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 Spiropentane C5H8
   158 Cyclopentyl, cationC5H9
   159 2-Methyl-2-buteneC5H10
   160 cis-2-PenteneC5H10
   161 cis-DimethylcyclopropaneC5H10
   162 CyclopentaneC5H10
   163 trans-2-PenteneC5H10
   164 Neopentyl, anionC5H11
   165 IsopentaneC5H12
   166 n-PentaneC5H12
   167 Neopentane (Geo)C5H12


DHf: 44.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
Spiropentane
 H=44.3 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     1.27660623  1    0.0000000  0    0.0000000  0     1     0     0
  C     0.76018219  1   90.0000000  0    0.0000000  0     2     1     0
 XX     1.00000000  0   90.0000000  0  180.0000000  0     1     2     3
  C     0.76018219  0   90.0000000  0    0.0000000  0     2     1     4
 XX     1.27660623  0   90.0000000  0  180.0000000  0     1     4     2
  C     0.76018219  0   90.0000000  0   90.0000000  0     6     1     4
  C     0.76018219  0   90.0000000  0  -90.0000000  0     6     1     4
 XX     0.62054457  1  150.0384904  1  180.0000000  0     3     2     1
 XX     0.62054457  0  150.0384904  0  180.0000000  0     5     2     1
 XX     0.62054457  0  150.0384904  0  180.0000000  0     7     6     1
 XX     0.62054457  0  150.0384904  0  180.0000000  0     8     6     1
  H     0.89227855  1   90.0000000  0   90.0000000  0     9     3     2
  H     0.89227855  0   90.0000000  0  -90.0000000  0     9     3     2
  H     0.89227855  0   90.0000000  0  -90.0000000  0    10     5     2
  H     0.89227855  0   90.0000000  0   90.0000000  0    10     5     2
  H     0.89227855  0   90.0000000  0   90.0000000  0    11     7     6
  H     0.89227855  0   90.0000000  0  -90.0000000  0    11     7     6
  H     0.89227855  0   90.0000000  0  -90.0000000  0    12     8     6
  H     0.89227855  0   90.0000000  0   90.0000000  0    12     8     6
 
   2  1    6
   3  1    5    7    8
   9  1   10   11   12
   9  2   10   11   12
  13  1   14   15   16   17   18   19   19   20