|
2,2,3,3-Tetrafluoropropionyl chloride, MP2/aug-cc-pVTZ opt structure.
Approximate equilibrium bond lengths are given in parentheses.
C
C,1,B1
F,1,B2,2,A1
F,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
F,2,B5,1,A4,3,D3,0
F,2,B6,1,A5,3,D4,0
C,1,B7,2,A6,6,D5,0
O,8,B8,1,A7,2,D6,0
Cl,8,B9,1,A8,2,D7,0
Variables: ~re
B1=1.53322991 (1.5306)
B2=1.34812474 (1.3419)
B3=1.34748376 (1.3413)
B4=1.08978683
B5=1.34813848 (1.3419)
B6=1.35104372 (1.3448)
B7=1.54373014 (1.5407)
B8=1.19113882 (1.1830)
B9=1.74833295 (1.7451)
A1=108.58203915
A2=107.1888945
A3=109.95650177
A4=110.06973739
A5=108.45673864
A6=113.45228435
A7=122.9340345
A8=113.00106281
D1=116.97326098
D2=-64.61396612
D3=56.52719599
D4=175.273309
D5=-67.34750095
D6=-96.66572383
D7=82.36652765
|
|
|