Accuracy

diacetylene     45 Diacetylene

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    #  Species Formula
    35 AllylC3H5
    36 Cyclopropane (Geo)C3H6
    37 CyclopropaneC3H6
    38 PropeneC3H6
    39 Propene (Geo)C3H6
    40 i-Propyl radicalC3H7
    41 PropaneC3H8
    42 Propane (Geo)C3H8
    43 Carbon, tetramerC4
    44 Diacetylene (Geo)C4H2
    45 Diacetylene C4H2
    46 CH2=C=C=CH2 (Geo)C4H4
    47 CH2=C=C=CH2C4H4
    48 Vinylacetylene (Geo)C4H4
    49 VinylacetyleneC4H4
    50 1-ButyneC4H6
    51 1,2-ButadieneC4H6
    52 2-ButyneC4H6
    53 1,3-ButadieneC4H6
    54 Bicyclobutane (Geo)C4H6
    55 BicyclobutaneC4H6


ΔHf: 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.
  

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