Accuracy

c4h2r    105 Diacetylene (Geo)

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    #  Species Formula
    95 PropeneC3H6
    96 Propene (Geo)C3H6
    97 i-Propyl radicalC3H7
    98 PropaneC3H8
    99 Propane (Geo)C3H8
   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 VinylacetyleneC4H4
   111 1,2-ButadieneC4H6
   112 1,3-ButadieneC4H6
   113 1-ButyneC4H6
   114 2-ButyneC4H6
   115 Bicyclobutane (Geo)C4H6


REF: J. H. Callomon, B. P. Stoicheff, Can. J. Phys., 35, 373 (1957).
  
 SYMMETRY PM7
Diacetylene
 GR=CS1957 <C1-C2> <C2-C3> <C-H> GWT=0.5
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20500000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  C     1.37600000 +1   90.0000000 +0  180.0000000 +0     2     3     1
 XX     1.00000000 +0   90.0000000 +0  180.0000000 +0     4     2     3
  C     1.20500000 +0   90.0000000 +0  180.0000000 +0     4     5     2
 XX     1.00000000 +0   90.0000000 +0  180.0000000 +0     6     4     5
  H     1.04600000 +1   90.0000000 +0  180.0000000 +0     6     7     4
 XX     1.00000000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  H     1.04600000 +0   90.0000000 +0  180.0000000 +0     1     9     2
 
   2  1    6
   8  1   10