PM7 Accuracy

1,3-butadiene    112 1,3-Butadiene

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    #  Species Formula
   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-Butadiene C4H6
   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
   122 2-Butenyl, cationC4H7


DHf: 26.0 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: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 SYMMETRY PM7
1,3-Butadiene
 I=9.08 HR=C&P1970 H=26.01,0.19 IR=TBBB1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33622700  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.46013811  1  122.6742952  1    0.0000000  0     2     1     0
  C     1.33622700  0  122.6742952  0  180.0000000  0     3     2     1
  H     1.07913518  1  123.3164545  1  180.0000000  0     4     3     2
  H     1.07890403  1  123.9224243  1    0.0000000  0     4     3     2
  H     1.09208062  1  115.9908897  1    0.0000000  0     2     3     4
  H     1.07913518  0  123.3164545  0  180.0000000  0     1     2     3
  H     1.07890403  0  123.9224243  1    0.0000000  0     1     2     3
  H     1.09208062  0  115.9908897  1    0.0000000  0     3     2     1
 
   6  1    7
   6  2    7
  11  1   12
  11  2   12