PM7 Accuracy

trans-2-butene    132 trans-2-Butene

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    #  Species Formula
   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-Butene C4H8
   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
   142 t-Butyl lithiumH9LiC4


DHf: -3.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
trans-2-Butene
 HR=C&P1970 H=-3.0
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33638077  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.48929408  1  123.1496892  1    0.0000000  0     2     1     0
  H     1.09762862  1  112.9982542  1    0.0000000  0     3     2     1
 XX     1.00000000  0  127.1465573  1  180.0000000  0     3     2     1
  H     1.10007009  1   53.5768669  1   90.0000000  0     3     5     2
  H     1.10007009  0   53.5768669  0  -90.0000000  0     3     5     2
  H     1.08884599  1  121.9673722  1  180.0000000  0     2     1     3
  H     1.08883282  1  121.9805596  1    0.0000000  0     1     2     3
  C     1.48929408  0  123.1496892  0  180.0000000  0     1     2     3
  H     1.09762862  0  112.9982542  0    0.0000000  0    10     1     2
 XX     1.00000000  0  127.1465573  0  180.0000000  0    10     1     2
  H     1.10007009  0   53.5768669  0   90.0000000  0    10    12     1
  H     1.10007009  0   53.5768669  0  -90.0000000  0    10    12     1
 
   9  1   10
   9  2   10
  13  1   14
  13  2   14