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


ΔHf: 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
 
   2  1    4
   3  2    4
   5  1    8
   5  2    8
   6  1    9
   6  2    9
   7  1   10
   7  2   10