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

tbut2ener    131 trans-2-Butene (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   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
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   138 n-Butane, transC4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   141 n-Butyl lithiumH9LiC4


REF: A. Almenningen, I. M. Anfinsen, A. Haaland, Acta Chem. Scand., 24, 43 (1970).
  
 SYMMETRY PM7
trans-2-Butene
 <C=C> <C-C> <C-C=C> GR=AAH1970
  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
  H     1.09634758 +1  112.4922735 +1    0.0000000 +0     3     2     1
 XX     1.00000000 +0  126.7800326 +1  180.0000000 +0     3     2     1
  H     1.09800055 +1   53.8132829 +1   90.0000000 +0     3     5     2
  H     1.09800055 +0   53.8132829 +0  -90.0000000 +0     3     5     2
  H     1.08611484 +1  121.8678297 +1  180.0000000 +0     2     1     3
  H     1.08610167 +1  121.8804336 +1    0.0000000 +0     1     2     3
  C     1.50800000 +0  123.8000000 +0  180.0000000 +0     1     2     3
  H     1.09634758 +0  112.4922735 +0    0.0000000 +0    10     1     2
 XX     1.00000000 +0  126.7800326 +0  180.0000000 +0    10     1     2
  H     1.09800055 +0   53.8132829 +0   90.0000000 +0    10    12     1
  H     1.09800055 +0   53.8132829 +0  -90.0000000 +0    10    12     1