Accuracy

1,2-diiodoethane   6021 1,2-Diiodoethane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  6011 Lithium iodide, dimerLi2I2
  6012 Beryllium diiodide (Geo)BeI2
  6013 Beryllium diiodideBeI2
  6014 Diiodomethane (Geo)CH2I2
  6015 DiiodomethaneCH2I2
  6016 DiiodoacetyleneC2I2
  6017 E-1,2-DiiodoetheneC2H2I2
  6018 E-1,2-Diiodoethylene (Geo)C2H2I2
  6019 Z-1,2-DiiodoetheneC2H2I2
  6020 Z-1,2-Diiodoethylene (Geo)C2H2I2
  6021 1,2-Diiodoethane C2H4I2
  6022 1,2-DiiodopropaneC3H6I2
  6023 1,3-DiiodopropaneC3H6I2
  6024 1,2-DiiodobutaneC4H8I2
  6025 1,4-DiiodobutaneC4H8I2
  6026 1,2-DiiodobenzeneC6H4I2
  6027 1,2-Diiodobenzene (Geo)C6H4I2
  6028 Li(II)2I2N4 (SAJVAA) (Geo)C12H32Li2N4I2
  6029 Li(II)2I2N4 (SAJVAA)C12H32Li2N4I2
  6030 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  6031 1,2 DiiodotetrafluoroethaneC2F4I2


ΔHf: 17.5 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
1,2-Diiodoethane
 H=17.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  H     1.10368583 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.10366636 +1  108.1908245 +1    0.0000000 +0     1     2     0
  C     1.51026866 +1  112.8236432 +1 -125.4095250 +1     1     2     3
  I     2.17210271 +1  105.7194228 +1 -121.5753639 +1     1     2     4
  H     1.10334013 +1  112.7567242 +1 -179.7471486 +1     4     1     2
  H     1.10360558 +1  112.7050584 +1  122.8661125 +1     4     1     6
  I     2.17320609 +1  111.0100272 +1  118.4733632 +1     4     1     7