CHF2CHFCl 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
 F,3,B6,2,A5,1,D4,0
 F,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.76186175   (1.7586)
 B2=1.52014068   (1.5181)
 B3=1.36202573   (1.3555)
 B4=1.08732946
 B5=1.08889244
 B6=1.35354521   (1.3472)
 B7=1.35601957   (1.3496)
 A1=109.52254424
 A2=109.70988501
 A3=108.78592073
 A4=112.4060801
 A5=109.11473602
 A6=108.18797511
 D1=-118.57183101
 D2=121.52736409
 D3=-58.3740728
 D4=63.6482083
 D5=-179.22303468
 
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 CHF2CHFCl 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
 F,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.75566069   (1.7524)
 B2=1.52221636   (1.5201)
 B3=1.08745191
 B4=1.36601879   (1.3594)
 B5=1.35542545   (1.3491)
 B6=1.34851562   (1.3423)
 B7=1.09014974
 A1=111.45028889
 A2=108.17877678
 A3=110.2509919
 A4=108.92549971
 A5=110.87029583
 A6=110.45047541
 D1=-121.22220037
 D2=119.56683615
 D3=-66.09240163
 D4=53.42158876
 D5=174.05305209
 
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CHF2CHFCl 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
 F,3,B7,2,A6,1,D5,0
      Variables:
 B1=1.76538829   (1.7621)
 B2=1.52170394   (1.5196)
 B3=1.08745662
 B4=1.35691603   (1.3505)
 B5=1.08913354
 B6=1.3486595     (1.3424)
 B7=1.35870299   (1.3523)
 A1=109.24715529
 A2=108.11872871
 A3=110.19366629
 A4=111.66808094
 A5=110.36642138
 A6=108.0901782
 D1=-120.11796127
 D2=120.55259437
 D3=-54.70052462
 D4=67.27351009
 D5=-174.69573972
 
 
  CH2FCHFCl_zm.html
  Last modified: 17 Dec 2009