Accuracy

c2b4h6     78 C2B4H6

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    #  Species Formula
    68 Ethyl radicalC2H5
    69 Ethane (Geo)C2H6
    70 EthaneC2H6
    71 Lithium acetylide (Geo)HLiC2
    72 Lithium acetylideHLiC2
    73 LiCH=CH2H3LiC2
    74 Ethyl lithiumH5LiC2
    75 Ethyl lithium (Geo)H5LiC2
    76 Dimethylberyllium (Geo)H6BeC2
    77 DimethylberylliumH6BeC2
    78 C2B4H6 C2H6B4
    79 C2B4H6 (Geo)C2H6B4
    80 Carbon, trimerC3
    81 Cyclopropenyl, cationC3H3
    82 Propynyl, cationC3H3
    83 AlleneC3H4
    84 Allene (Geo)C3H4
    85 Cyclopropene (Geo)C3H4
    86 CyclopropeneC3H4
    87 PropyneC3H4
    88 Propyne (Geo)C3H4


ΔHf: 29.4 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: 1.5 Debye,     REF: R. A. Beaudet, R. L. Poynter, J. Chem. Phys., 53, 1899 (1970).
  
 PM7
C2B4H6
 D=1.50 DR=BP1970 H=29.4 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.49752098 +1    0.0000000 +0    0.0000000 +0     1     0     0
  B     1.72323885 +1   65.5158509 +1    0.0000000 +0     1     2     0
  B     1.69715414 +1   94.8184716 +1   54.9313097 +1     1     2     3
  B     1.72349676 +1   65.5069005 +1 -107.0908677 +1     2     1     3
  B     1.69680917 +1   94.8281582 +1   54.9276048 +1     2     1     5
  H     1.07617245 +1  130.6021449 +1  177.5807896 +1     1     2     4
  H     1.07621662 +1  130.5870226 +1  177.6006605 +1     2     1     6
  H     1.18277382 +1  135.7829914 +1 -120.3803427 +1     3     1     2
  H     1.18887876 +1  134.9165246 +1  179.2419760 +1     4     1     2
  H     1.18272203 +1  135.7858302 +1 -120.3827186 +1     5     2     1
  H     1.18890885 +1  134.9299214 +1  179.2550839 +1     6     2     1