Accuracy

isobutyl     73 Isobutyl

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    #  Species Formula
    63 1-ButeneC4H8
    64 1-Butene (Geo)C4H8
    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 Isobutyl C4H9
    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


ΔHf: 4.5 kcal/mol,     REF: J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
  
 OPEN(1,1) SYMMETRY
Isobutyl
 H=4.5 HR=FDRH1969
 
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     0.49999580 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.47467242 +1   91.1205444 +1    0.0000000 +0     2     1     0
  C     1.47467242 +0   91.1205444 +0  120.0000000 +0     2     1     3
  C     1.47467242 +0   91.1205444 +0 -120.0000000 +0     2     1     3
 XX     1.00000000 +0  129.9190353 +1    0.0000000 +0     3     2     1
 XX     1.00000000 +0  129.9190353 +0    0.0000000 +0     4     2     1
 XX     1.00000000 +0  129.9190353 +0    0.0000000 +0     5     2     1
  H     1.10147825 +1  110.4295512 +1  180.0000000 +0     3     2     1
  H     1.09855521 +1   53.4914214 +1   90.0000000 +0     3     6     2
  H     1.09855521 +0   53.4914214 +0  -90.0000000 +0     3     6     2
  H     1.10147825 +0  110.4295512 +0  180.0000000 +0     4     2     1
  H     1.09855521 +0   53.4914214 +0   90.0000000 +0     4     7     2
  H     1.09855521 +0   53.4914214 +0  -90.0000000 +0     4     7     2
  H     1.10147825 +0  110.4295512 +0  180.0000000 +0     5     2     1
  H     1.09855521 +0   53.4914214 +0   90.0000000 +0     5     8     2
  H     1.09855521 +0   53.4914214 +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