PM7 Accuracy

1,2-butadiene    111 1,2-Butadiene

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    #  Species Formula
   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-Butadiene C4H6
   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
   121 1,3-Butadiene (Geo)C4H6


DHf: 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.: 9.1 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 PM7
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