CF3CF2I  MP2/6-311+G(d) opt structure.
Empirically corrected C-C and CF bond lengths
are given in parentheses.

 I
 C,1,B1
 F,2,B2,1,A1
 F,2,B2,1,A1,3,D1,0
 C,2,B4,1,A3,3,D2,0
 F,5,B5,2,A4,1,D3,0
 F,5,B5,2,A4,1,D4,0
 F,5,B7,2,A6,1,D5,0
      Variables:
 B1=2.15870611
 B2=1.34260762  (1.3353)
 B4=1.54608489  (1.5371)
 B5=1.33064518  (1.3238)
 B7=1.33412942  (1.3272)
 A1=110.08011473
 A3=112.46069095
 A4=110.63029696
 A6=108.78756917
 D1=-119.39143401
 D2=120.304283
 D3=-60.64917148
 D4=60.64917148
 D5=180.
 
 --------------------------------------------------------------
 
CF3CF2I  MP2/6-311+G(2d) opt structure.
Empirically corrected C-C and CF bond lengths
are given in parentheses.

 I
 C,1,B1
 F,2,B2,1,A1
 F,2,B2,1,A1,3,D1,0
 C,2,B4,1,A3,3,D2,0
 F,5,B5,2,A4,1,D3,0
 F,5,B5,2,A4,1,D4,0
 F,5,B7,2,A6,1,D5,0
      Variables:
 B1=2.13212115
 B2=1.34426743  (1.3353)
 B4=1.53767581  (1.5371)
 B5=1.33134869  (1.3238)
 B7=1.33418192  (1.3272)
 A1=110.23450808
 A3=112.72767285
 A4=110.4614034
 A6=108.9631389
 D1=-119.66792208
 D2=120.16603896
 D3=-60.54438419
 D4=60.54438419
 D5=180.
 
 --------------------------------------------------------------
 
CF3CF2I  MP2/6-311+G(3d) opt structure.
Empirically corrected C-C and CF bond lengths
are given in parentheses.

 I
 C,1,B1
 F,2,B2,1,A1
 F,2,B2,1,A1,3,D1,0
 C,2,B4,1,A3,3,D2,0
 F,5,B5,2,A4,1,D3,0
 F,5,B5,2,A4,1,D4,0
 F,5,B7,2,A6,1,D5,0
      Variables:
 B1=2.14800092
 B2=1.34384085  (1.3353)
 B4=1.5419648    (1.5371)
 B5=1.33166281  (1.3238)
 B7=1.33491111  (1.3272)
 A1=110.02924738
 A3=112.42409722
 A4=110.47101561
 A6=108.9530433
 D1=-119.54124032
 D2=120.22937984
 D3=-60.54238157
 D4=60.54238157
 D5=180.
 
  CF3CF2I_zm.html
  Last modified: 28 June 2009