Accuracy

diborane(4)     33 Diborane(4)

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    #  Species Formula
    23 Boron, cationB
    24 Boron, atomB
    25 BH (Geo)HB
    26 Borane(1)HB
    27 BH2 (Geo)H2B
    28 Borane(2)H2B
    29 BoraneH3B
    30 Boron dimer (Geo)B2
    31 Boron dimerB2
    32 B2H4 (C2v) (Geo)H4B2
    33 Diborane(4) H4B2
    34 Diborane (Geo)H6B2
    35 DiboraneH6B2
    36 B4H10 (Geo)H10B4
    37 Tetraborane(10)H10B4
    38 B5H9 (Geo)H9B5
    39 Pentaborane(9)H9B5
    40 B5H11 (Geo)H11B5
    41 Pentaborane(11)H11B5
    42 B6H10 (Geo)H10B6
    43 Hexaborane(10)H10B6


ΔHf: 45.7 kcal/mol,     REF: L. A. Curtiss, J. A. Pople, J. Chem. Phys., 90, 4314 (1989).
  
 PM7
Diborane(4)
 H=45.7 HR=CP1989
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  B     1.52541143 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.17834065 +1  122.3781787 +1    0.0000000 +0     2     1     0
  H     1.17843919 +1  122.0613909 +1   90.0879261 +1     1     2     3
  H     1.17830458 +1  122.3921922 +1  -89.9109368 +1     1     2     3
  H     1.17846538 +1  122.0580618 +1   90.1083396 +1     2     1     5