PM7 Accuracy

isobutane    137 Isobutane

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    #  Species Formula
   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 Isobutane C4H10
   138 n-Butane, transC4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   141 n-Butyl lithiumH9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6


DHf: -32.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.4 eV,     REF: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
  
 SYMMETRY PM7
Isobutane
 HR=C&P1970 I=11.4 H=-32.41,0.13 IR=MS1972
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.11735005  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53373834  1  108.7203598  1    0.0000000  0     2     1     0
  C     1.53373834  0  108.7203598  0  120.0000000  0     2     1     3
  C     1.53373834  0  108.7203598  0 -120.0000000  0     2     1     3
 XX     1.00000000  0  127.9314996  1    0.0000000  0     3     2     1
 XX     1.00000000  0  127.9314996  0    0.0000000  0     4     2     1
 XX     1.00000000  0  127.9314996  0    0.0000000  0     5     2     1
  H     1.09518487  1  111.3977124  1  180.0000000  0     3     2     1
  H     1.09492604  1   53.8080648  1   90.0000000  0     3     6     2
  H     1.09492604  0   53.8080648  0  -90.0000000  0     3     6     2
  H     1.09518487  0  111.3977124  0  180.0000000  0     4     2     1
  H     1.09492604  0   53.8080648  0   90.0000000  0     4     7     2
  H     1.09492604  0   53.8080648  0  -90.0000000  0     4     7     2
  H     1.09518487  0  111.3977124  0  180.0000000  0     5     2     1
  H     1.09492604  0   53.8080648  0   90.0000000  0     5     8     2
  H     1.09492604  0   53.8080648  0  -90.0000000  0     5     8     2
 
   3  1    4    5
   3  2    4    5
   6  1    9   12
   7  1    8   10   11   13   14
   6  2    9   12
   7  2    8   10   11   13   14