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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
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