Accuracy

c4b2h6    144 C4B2H6

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    #  Species Formula
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   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 C4B2H6 C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   150 1,cis-3-PentadieneC5H8
   151 1,trans-3-PentadieneC5H8
   152 Bicyclo(2.1.0)-pentaneC5H8
   153 CyclopenteneC5H8
   154 IsopreneC5H8


ΔHf: 70.8 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dipole: 2.3 Debye,     REF: J. P. Pasinski, R. A. Beaudet, J. Chem. Phys., 61, 683 (1974).
  
 PM7
C4B2H6
 D=2.26 DR=PB1974 H=70.8 HR=PW91D
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  B     2.41309639 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.60054327 +1   41.1484495 +1    0.0000000 +0     1     2     0
  C     1.59416701 +1   73.8782862 +1 -111.2805738 +1     2     1     3
  C     1.52596094 +1  106.1098784 +1   -0.1393418 +1     4     2     1
  C     1.53594037 +1   60.1899495 +1   74.3288930 +1     5     4     2
  H     1.16481611 +1  144.5449015 +1 -103.0454323 +1     1     2     3
  H     1.16486336 +1  144.4066692 +1 -145.9126226 +1     2     1     4
  H     1.07072141 +1  126.7673749 +1 -147.8656756 +1     3     1     2
  H     1.06930963 +1  128.8183003 +1 -163.5905897 +1     4     2     5
  H     1.06916707 +1  123.0864090 +1  120.8994456 +1     5     4     6
  H     1.06260127 +1  131.0745298 +1  119.8102375 +1     6     5     4