PM7 Accuracy

vinylacetylene    110 Vinylacetylene

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    #  Species Formula
   100 Isopropyl lithiumH7LiC3
   101 Isopropyl lithium (Geo)H7LiC3
   102 Trimethyborane (Geo)H9BC3
   103 TrimethylboraneH9BC3
   104 Carbon, tetramerC4
   105 Diacetylene (Geo)C4H2
   106 DiacetyleneC4H2
   107 CH2=C=C=CH2 (Geo)C4H4
   108 CH2=C=C=CH2C4H4
   109 Vinylacetylene (Geo)C4H4
   110 Vinylacetylene C4H4
   111 1,2-ButadieneC4H6
   112 1,3-ButadieneC4H6
   113 1-ButyneC4H6
   114 2-ButyneC4H6
   115 Bicyclobutane (Geo)C4H6
   116 BicyclobutaneC4H6
   117 2-Butyne (Geo)C4H6
   118 CyclobuteneC4H6
   119 Methyl cyclopropeneC4H6
   120 MethylenecyclopropaneC4H6


DHf: 72.8 kcal/mol,     REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
  
 PM7
Vinylacetylene
 H=72.8 HR=SWS1969
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33749781  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40788554  1  122.8092902  1    0.0000000  0     2     1     0
 XX     1.00000000  0   90.0000000  0  180.0000000  0     3     2     1
  C     1.21195813  1   90.0000000  0  180.0000000  0     3     4     2
 XX     1.00000000  0   90.0000000  0    0.0000000  0     5     3     4
  H     1.02827121  1   90.0000000  0  180.0000000  0     5     6     3
  H     1.08035903  1  123.5920557  1    0.0000000  0     1     2     3
  H     1.07974287  1  123.1682539  1  180.0000000  0     1     2     3
  H     1.09736511  1  121.9332171  1  180.0000000  0     2     1     3