PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

but1ener    125 1-Butene (Geo)

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    #  Species Formula
   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
   123 Cyclobutyl, cationC4H7
   124 1-ButeneC4H8
   125 1-Butene (Geo) C4H8
   126 cis-2-ButeneC4H8
   127 Cyclobutane (Geo)C4H8
   128 CyclobutaneC4H8
   129 Isobutene (Geo)C4H8
   130 IsobuteneC4H8
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10


REF: A. Almenningen, I. M. Anfinsen, A. Haaland, Acta Chem. Scand., 24, 43 (1970).
  
 SYMMETRY PM7
1-Butene
 <C2-C3> GR=AAH1970 <C1-C2> <C-C-C>
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.34700000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50800000 +1  123.8000000 +1    0.0000000 +0     2     1     0
  C     1.52776166 +1  112.0208081 +1  180.0000000 +0     3     2     1
  H     1.07557401 +1  123.7150732 +1    0.0000000 +0     1     2     3
  H     1.07575619 +1  123.1282365 +1  180.0000000 +0     1     2     3
  H     1.08754748 +1  121.1519007 +1  180.0000000 +0     2     1     3
 XX     1.00000000 +0  123.6226009 +1    0.0000000 +0     3     2     1
  H     1.10961598 +1   52.7451577 +1   90.0000000 +0     3     8     2
  H     1.10961598 +0   52.7451577 +0  -90.0000000 +0     3     8     2
  H     1.09596484 +1  111.2208824 +1  180.0000000 +0     4     3     2
 XX     1.00000000 +0  128.3170768 +1    0.0000000 +0     4     3     2
  H     1.09620723 +1   53.7919036 +1   90.0000000 +0     4    12     3
  H     1.09620723 +0   53.7919036 +0  -90.0000000 +0     4    12     3