Accuracy

isobutyl, cation     72 Isobutyl, cation

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
    62 Cyclobutyl, cationC4H7
    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, cation C4H9
    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


ΔHf: 176.0 kcal/mol,     REF: H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
  
 CHARGE=1 SYMMETRY
Isobutyl, cation
 H=176 HR=HHKS1986
 
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.12720100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45163342 +1   90.5374900 +1    0.0000000 +0     2     1     0
  C     1.45163342 +0   90.5374900 +0  120.0000000 +0     2     1     3
  C     1.45163342 +0   90.5374900 +0 -120.0000000 +0     2     1     3
 XX     1.00000000 +0  135.1532192 +1    0.0000000 +0     3     2     1
 XX     1.00000000 +0  135.1532192 +0    0.0000000 +0     4     2     1
 XX     1.00000000 +0  135.1532192 +0    0.0000000 +0     5     2     1
  H     1.12228656 +1  112.0423735 +1  180.0000000 +0     3     2     1
  H     1.11233106 +1   53.2232207 +1   90.0000000 +0     3     6     2
  H     1.11233106 +0   53.2232207 +0  -90.0000000 +0     3     6     2
  H     1.12228656 +0  112.0423735 +0  180.0000000 +0     4     2     1
  H     1.11233106 +0   53.2232207 +0   90.0000000 +0     4     7     2
  H     1.11233106 +0   53.2232207 +0  -90.0000000 +0     4     7     2
  H     1.12228656 +0  112.0423735 +0  180.0000000 +0     5     2     1
  H     1.11233106 +0   53.2232207 +0   90.0000000 +0     5     8     2
  H     1.11233106 +0   53.2232207 +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