Back to Features of PM6

Individual Molecules (Home)

37 Diborane(4)

(Previous)     (Back)     (Next)
     

  #           Species Formula
  27 Boron, 4S(u) - 2s(0)2p(3)B
  28 Boron, atomB
  29 BH (Geo)HB
  30 Borane(1)HB
  31 BH2 (Geo)H2B
  32 Borane(2)H2B
  33 BoraneH3B
  34 Boron dimer (Geo)B2
  35 Boron dimerB2
  36 B2H4 (C2v) (Geo)H4B2
  37 Diborane(4) H4B2
  38 Diborane (Geo)H6B2
  39 DiboraneH6B2
  40 B4H10 (Geo)H10B4
  41 Tetraborane(10)H10B4
  42 B5H9 (Geo)H9B5
  43 Pentaborane(9)H9B5
  44 B5H11 (Geo)H11B5
  45 Pentaborane(11)H11B5
  46 B6H10 (Geo)H10B6
  47 Hexaborane(10)H10B6



DHf: 45.7 kcal/mol,     REF: L. A. Curtiss, J. A. Pople, J. Chem. Phys., 90, 4314 (1989).

  

Diborane(4)
 H=45.7 HR=CP1989
  B         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  B         1.57379760 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  H         1.18384023 +1  120.5954556 +1    0.0000000 +0    2    1    0       0.0000
  H         1.18321489 +1  120.1756049 +1   90.2416659 +1    1    2    3       0.0000
  H         1.18381448 +1  120.6098165 +1  -89.9398205 +1    1    2    3       0.0000
  H         1.18324488 +1  120.1765630 +1   90.2596096 +1    2    1    5       0.0000