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

diiodoacetylene   6017 Diiodoacetylene

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    #  Species Formula
  6007 Sb(III)C2IN (GIVSIN) (Geo)C7H15NSbI
  6008 SbIS2 (AFOFAD) (Geo)C2H4S2SbI
  6009 Iodine (Geo)I2
  6010 Iodine dimerI2
  6011 Lithium iodide dimer (Geo)Li2I2
  6012 Lithium iodide, dimerLi2I2
  6013 Beryllium diiodide (Geo)BeI2
  6014 Beryllium diiodideBeI2
  6015 Diiodomethane (Geo)CH2I2
  6016 DiiodomethaneCH2I2
  6017 Diiodoacetylene C2I2
  6018 E-1,2-DiiodoetheneC2H2I2
  6019 E-1,2-Diiodoethylene (Geo)C2H2I2
  6020 Z-1,2-DiiodoetheneC2H2I2
  6021 Z-1,2-Diiodoethylene (Geo)C2H2I2
  6022 1,2-DiiodoethaneC2H4I2
  6023 1,2-DiiodopropaneC3H6I2
  6024 1,3-DiiodopropaneC3H6I2
  6025 1,2-DiiodobutaneC4H8I2
  6026 1,4-DiiodobutaneC4H8I2
  6027 1,2-DiiodobenzeneC6H4I2


I.P.: 9.0 eV,     REF: E. Heilbronner, V. Hornung, E. Kloster-Jensen, Helv. Chim. Acta, 53, 331 (1970).
  
 SYMMETRY PM7
Diiodoacetylene
 I=9.03 IR=HHK1970 S=74.83 CP=16.80
 XX     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.20898563 +1   90.0000000 +0    0.0000000 +0     2     1     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     3     2     1
  I     1.99706596 +1   90.0000000 +0  180.0000000 +0     3     4     1
  I     1.99706596 +0   90.0000000 +0  180.0000000 +0     2     1     4