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91 Propyne

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  #           Species Formula
  81 DimethylberylliumC2H6Be
  82 C2B4H6C2H6B4
  83 C2B4H6 (Geo)C2H6B4
  84 Carbon, trimerC3
  85 Cyclopropenyl, cationC3H3
  86 Propynyl, cationC3H3
  87 AlleneC3H4
  88 Allene (Geo)C3H4
  89 Cyclopropene (Geo)C3H4
  90 CyclopropeneC3H4
  91 Propyne C3H4
  92 Propyne (Geo)C3H4
  93 Allyl, cationC3H5
  94 Cyclopropyl, cationC3H5
  95 Propenyl, cationC3H5
  96 AllylC3H5
  97 Cyclopropane (Geo)C3H6
  98 CyclopropaneC3H6
  99 PropeneC3H6
  100 Propene (Geo)C3H6
  101 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.

  
 SYMMETRY
Propyne
 D=0.78 HR=C&P1970 I=10.37 H=44.39,0.21 IR=TBBB1970 DR=NLM1967
 XX         1.00000000 +0    0.0000000 +0    0.0000000 +0 
  C         1.00000000 +0    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.20531903 +1   90.0000000 +0    0.0000000 +0    2    1    0       0.0000
  H         1.03106575 +1   90.0000000 +0  180.0000000 +0    2    1    3       0.0000
 XX         1.00000000 +0   90.0000000 +0    0.0000000 +0    3    2    1
  C         1.43314041 +1   90.0000000 +0  180.0000000 +0    3    5    2       0.0000
  H         1.10449707 +1  111.5661358 +1   60.0000000 +0    6    3    5       0.0000
  H         1.10449707 +0  111.5661358 +0  180.0000000 +0    6    3    5       0.0000
  H         1.10449707 +0  111.5661358 +0  -60.0000000 +0    6    3    5       0.0000