Accuracy

ic4h10r     75 Isobutane (Geo)

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    #  Species Formula
    65 cis-2-ButeneC4H8
    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 IsobutaneC4H10
    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 


  
 SYMMETRY
Isobutane
 GR=CCCBDB < > <C-C> gwt=0.333
 
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.11974050 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53300000 +1  108.5727330 +1    0.0000000 +0     2     1     0
  C     1.52500000 +0  108.5727330 +0  120.0000000 +0     2     1     3
  C     1.52500000 +0  108.5727330 +0 -120.0000000 +0     2     1     3
  H     1.09604641 +1  111.5813146 +1  180.0000000 +0     3     2     1
  H     1.09565637 +1  111.4661304 +1  -60.0321811 +1     3     2     1
  H     1.09565637 +0  111.4661304 +0   60.0112163 +1     3     2     1
  H     1.09604641 +0  111.5813146 +0 -179.9632861 +1     4     2     1
  H     1.09565637 +0  111.4661304 +0  -59.9814013 +1     4     2     1
  H     1.09565637 +0  111.4661304 +0   60.0612594 +1     4     2     1
  H     1.09604641 +0  111.5813146 +0  179.9634742 +1     5     2     1
  H     1.09565637 +0  111.4661304 +0  -60.0601973 +1     5     2     1
  H     1.09565637 +0  111.4661304 +0   59.9824762 +1     5     2     1
 
   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