PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

propynyl, cation     82 Propynyl, cation

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    #  Species Formula
    72 Lithium acetylideHLiC2
    73 LiCH=CH2H3LiC2
    74 Ethyl lithiumH5LiC2
    75 Ethyl lithium (Geo)H5LiC2
    76 Dimethylberyllium (Geo)H6BeC2
    77 DimethylberylliumH6BeC2
    78 C2B4H6C2H6B4
    79 C2B4H6 (Geo)C2H6B4
    80 Carbon, trimerC3
    81 Cyclopropenyl, cationC3H3
    82 Propynyl, cation C3H3
    83 AlleneC3H4
    84 Allene (Geo)C3H4
    85 Cyclopropene (Geo)C3H4
    86 CyclopropeneC3H4
    87 PropyneC3H4
    88 Propyne (Geo)C3H4
    89 Allyl, cationC3H5
    90 Cyclopropyl, cationC3H5
    91 Propenyl, cationC3H5
    92 AllylC3H5


ΔHf: 281.0 kcal/mol,     REF: H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
  
 CHARGE=1 PM7
Propynyl, cation
 H=281 HR=HHKS1986
 XX     1.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.23514095 +1   90.0000000 +0    0.0000000 +0     2     1     0
  H     1.05729173 +1   90.0000000 +0  180.0000000 +0     2     1     3
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     3     2     1
  C     1.34866672 +1   90.0000000 +0  180.0000000 +0     3     5     2
  H     1.10662493 +1  121.8670920 +1   30.0727487 +1     6     3     5
  H     1.10661413 +1  121.8746951 +1 -149.9124016 +1     6     3     5