gt-1-F-3-I-Propane.  MP2/6-311+G(d,p) optimized structure.  
Empirically corrected C-C, CF, and CH bond lengths are
given in parentheses:

 C
 C,1,B1
 C,2,B2,1,A1
 H,2,B3,1,A2,3,D1,0
 H,2,B4,1,A3,3,D2,0
 H,1,B5,2,A4,3,D3,0
 F,1,B6,2,A5,3,D4,0
 H,1,B7,2,A6,3,D5,0
 I,3,B8,2,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
      Variables:
 B1=1.5171153  (1.5099)
 B2=1.5219443  (1.5144)
 B3=1.0941278  (1.091)
 B4=1.09589683  (1.093)
 B5=1.09317104  (1.092)
 B6=1.39677356  (1.3874)
 B7=1.0944814  (1.093)
 B8=2.16030897
 B9=1.09138303  (1.089)
 B10=1.08926563  (1.086)
 A1=111.18105031
 A2=109.16842344
 A3=108.1928141
 A4=111.06968483
 A5=109.6537432
 A6=111.58539371
 A7=111.89623734
 A8=111.51226921
 A9=111.53738023
 D1=-121.91529138
 D2=121.27566293
 D3=-179.431394
 D4=61.80185307
 D5=-56.96406911
 D6=179.20542596
 D7=60.7323344
 D8=-62.10404328

 --------------------------------------------------------------
gt-1-F-3-I-Propane.  MP2/6-311+G(2d,p) optimized structure.  
Empirically corrected C-C, CF, and CH bond lengths are
given in parentheses:
 
      Variables:
 B1=1.51219566  (1.5099)
 B2=1.51661628  (1.5144)
 B3=1.09270209  (1.091)
 B4=1.09436359  (1.093)
 B5=1.09130005  (1.092)
 B6=1.40017208  (1.3874)
 B7=1.09281137  (1.093)
 B8=2.1400322
 B9=1.08933106  (1.089)
 B10=1.08730346  (1.086)
 A1=111.06840582
 A2=109.22941607
 A3=108.21041518
 A4=111.30458271
 A5=109.60660527
 A6=111.73753491
 A7=112.32050723
 A8=111.51384022
 A9=111.4155221
 D1=-122.08441987
 D2=121.41231453
 D3=-179.26193715
 D4=61.99300925
 D5=-56.6279802
 D6=179.41864159
 D7=60.62911812
 D8=-61.61254185
 ------------------------------------------------------------
gt-1-F-3-I-Propane.  MP2/6-311+G(3d,3p) optimized structure.  
Empirically corrected C-C, CF, and CH bond lengths are
given in parentheses:
 
      Variables:
 B1=1.51336779  (1.5099)
 B2=1.51741359  (1.5144)
 B3=1.08947386  (1.091)
 B4=1.09109771  (1.093)
 B5=1.08801751  (1.092)
 B6=1.40093456  (1.3874)
 B7=1.08959277  (1.093)
 B8=2.1531124
 B9=1.0855569    (1.089)
 B10=1.083557    (1.086)
 A1=110.86303555
 A2=109.42227217
 A3=108.42949418
 A4=111.33988104
 A5=109.59708341
 A6=111.65961468
 A7=111.85414765
 A8=111.82657048
 A9=111.77455181
 D1=-121.80975124
 D2=121.19140348
 D3=-179.27728516
 D4=61.98868334
 D5=-56.63137407
 D6=179.49083737
 D7=61.40017259
 D8=-62.188441
 
  CH2FCH2CH2I_GT_zm.html
  Last modified: 22 May 2009