PM7 Accuracy

diacetylene    106 Diacetylene

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    #  Species Formula
    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 Diacetylene C4H2
   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
   116 BicyclobutaneC4H6


DHf: 113.0 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.
I.P.: 10.2 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Diacetylene
 I=10.17 IR=LLNBS82 H=113.0 HR=SWS1969
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.21371241  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.36109820  1  180.0000000  0    0.0000000  0     2     1     0
  C     1.21371241  1  180.0000000  0    0.0000000  0     3     2     1
  H     1.02992789  1  180.0000000  0    0.0000000  0     4     3     2
  H     1.02992789  1  179.9900000  0    0.0000000  0     1     2     3