Accuracy

propyne     30 Propyne

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    #  Species Formula
    20 Ethyl, cationC2H5
    21 Ethyl radicalC2H5
    22 Ethane (Geo)C2H6
    23 Carbon, trimerC3
    24 Cyclopropenyl, cationC3H3
    25 Propynyl, cationC3H3
    26 AlleneC3H4
    27 Allene (Geo)C3H4
    28 Cyclopropene (Geo)C3H4
    29 CyclopropeneC3H4
    30 Propyne C3H4
    31 Propyne (Geo)C3H4
    32 Allyl, cationC3H5
    33 Cyclopropyl, cationC3H5
    34 Propenyl, cationC3H5
    35 AllylC3H5
    36 Cyclopropane (Geo)C3H6
    37 CyclopropaneC3H6
    38 PropeneC3H6
    39 Propene (Geo)C3H6
    40 i-Propyl radicalC3H7


ΔHf: 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.
  

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