Accuracy

1,2-butadiene     51 1,2-Butadiene

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    #  Species Formula
    41 PropaneC3H8
    42 Propane (Geo)C3H8
    43 Carbon, tetramerC4
    44 Diacetylene (Geo)C4H2
    45 DiacetyleneC4H2
    46 CH2=C=C=CH2 (Geo)C4H4
    47 CH2=C=C=CH2C4H4
    48 Vinylacetylene (Geo)C4H4
    49 VinylacetyleneC4H4
    50 1-ButyneC4H6
    51 1,2-Butadiene C4H6
    52 2-ButyneC4H6
    53 1,3-ButadieneC4H6
    54 Bicyclobutane (Geo)C4H6
    55 BicyclobutaneC4H6
    56 2-Butyne (Geo)C4H6
    57 CyclobuteneC4H6
    58 Methyl cyclopropeneC4H6
    59 MethylenecyclopropaneC4H6
    60 1,3-Butadiene (Geo)C4H6
    61 2-Butenyl, cationC4H7


ΔHf: 38.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.2 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.
  
 SYMMETRY
1,2-Butadiene
 H=38.8 HR=C&P1970 I=9.15 IR=LLNBS82
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.30084879 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  C     1.30586704 +1   90.0000000 +0  180.0000000 +0     2     3     1
  C     1.49048374 +1  122.8383291 +1    0.0000000 +0     4     2     3
  H     1.08172374 +1  123.5827677 +1   90.0000000 +0     1     2     3
  H     1.08172374 +0  123.5827677 +0  -90.0000000 +0     1     2     3
  H     1.09140901 +1  121.4284437 +1  180.0000000 +0     4     2     3
  H     1.09847092 +1  112.6944457 +1    0.0000000 +0     5     4     2
 XX     1.00000000 +0  127.1319924 +1  180.0000000 +0     5     4     2
  H     1.10018550 +1   53.7063049 +1   90.0000000 +0     5    10     4
  H     1.10018550 +0   53.7063049 +0  -90.0000000 +0     5    10     4
 
   6  1    7
   6  2    7
  11  1   12
  11  2   12