Accuracy

isobutane     76 Isobutane

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    #  Species Formula
    66 Cyclobutane (Geo)C4H8
    67 CyclobutaneC4H8
    68 Isobutene (Geo)C4H8
    69 IsobuteneC4H8
    70 trans-2-Butene (Geo)C4H8
    71 trans-2-ButeneC4H8
    72 Isobutyl, cationC4H9
    73 IsobutylC4H9
    74 n-Butane (Geo)C4H10
    75 Isobutane (Geo)C4H10
    76 Isobutane C4H10
    77 n-Butane, transC4H10
    78 Cyclopentadienyl, anionC5H5
    79 Cyclopentadiene (Geo)C5H6
    80 CyclopentadieneC5H6
    81 1,2-Dimethyl cyclopropeneC5H8
    82 1,4-PentadieneC5H8
    83 Bicyclo(2.1.0)-pentaneC5H8
    84 1,cis-3-PentadieneC5H8
    85 CyclopenteneC5H8
    86 1,trans-3-PentadieneC5H8


ΔHf: -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
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  2    7    8
   9  1   12   15
   9  2   12   15
  10  1   11   13   14   16   17
  10  2   11   13   14   16   17