PM7 Accuracy

propyne     87 Propyne

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    #  Species Formula
    77 DimethylberylliumH6BeC2
    78 C2B4H6C2H6B4
    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 Propyne C3H4
    88 Propyne (Geo)C3H4
    89 Allyl, cationC3H5
    90 Cyclopropyl, cationC3H5
    91 Propenyl, cationC3H5
    92 AllylC3H5
    93 Cyclopropane (Geo)C3H6
    94 CyclopropaneC3H6
    95 PropeneC3H6
    96 Propene (Geo)C3H6
    97 i-Propyl radicalC3H7


DHf: 44.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.4 eV,     REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 PM7
Propyne
 D=0.78 HR=C&P1970 I=10.37 H=44.39,0.21 IR=TBBB1970 DR=NLM1967
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.21024341  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.02646841  1  179.9970084  1    0.0000000  0     1     2     0
  C     1.42989857  1  179.9981066  1  124.6612136  1     2     1     3
  H     1.10568669  1  111.8039418  1  148.9605594  1     4     2     1
  H     1.10569598  1  111.8046561  1  119.9986726  1     4     2     5
  H     1.10566279  1  111.8012068  1  119.9983929  1     4     2     6