CH2FCHFCl Conformer I   MP2/aug-cc-pVTZ ropt structure; ~re bond lengths are given in parentheses.
 
 Cl
 C,1,B1
 C,2,B2,1,A1
 F,2,B3,1,A2,3,D1,0
 H,2,B4,1,A3,3,D2,0
 H,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 F,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.77381086   (1.7706)
 B2=1.50737505   (1.5059)
 B3=1.36442438   (1.3579)
 B4=1.08679428
 B5=1.08894012
 B6=1.08802562
 B7=1.38355876   (1.3766)
 A1=108.12074414
 A2=109.37675978
 A3=108.02691481
 A4=109.55490308
 A5=109.9020533
 A6=108.72126365
 D1=-119.77618702
 D2=122.36804882
 D3=-66.03092538
 D4=55.74357057
 D5=174.88113914
 
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 CH2FCHFCl Conformer II   MP2/aug-cc-pVTZ ropt structure; ~re bond lengths are given in parentheses.
 
 Cl
 C,1,B1
 C,2,B2,1,A1
 H,2,B3,1,A2,3,D1,0
 F,2,B4,1,A3,3,D2,0
 F,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.76645513  (1.7632)
 B2=1.51171266  (1.5101)
 B3=1.08684487
 B4=1.37043227  (1.3638)
 B5=1.38001229  (1.3732)
 B6=1.08841034
 B7=1.08962323
 A1=111.13885025
 A2=107.3062
 A3=109.41774164
 A4=109.19465087
 A5=110.07259254
 A6=108.79958573
 D1=-123.30828525
 D2=118.50944509
 D3=-66.43078915
 D4=53.63785639
 D5=174.93289536
 
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CH2FCHFCl Conformer III   MP2/aug-cc-pVTZ ropt structure; ~re bond lengths are given in parentheses.
 
 Cl
 C,1,B1
 C,2,B2,1,A1
 H,2,B3,1,A2,3,D1,0
 F,2,B4,1,A3,3,D2,0
 H,3,B5,2,A4,1,D3,0
 F,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.76959494  (1.7663)
 B2=1.50791008  (1.5064)
 B3=1.08881629
 B4=1.3669171    (1.3603)
 B5=1.08920074
 B6=1.37659065  (1.3698)
 B7=1.09046277
 A1=111.33353146
 A2=107.27857483
 A3=109.14089424
 A4=109.46594713
 A5=110.82627804
 A6=108.55854816
 D1=-120.94347186
 D2=121.67958823
 D3=-62.7190222
 D4=57.64958586
 D5=176.6524208
 
 
  CH2FCHFCl_zm.html
  Last modified: 17 Dec 2009