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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. |
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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. |
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-------------------------------------------------------------- |
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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. |
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CF3CF2I_zm.html |
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Last modified: 28 June 2009 |
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