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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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------------------------------------------------------------- |
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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 |
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CH2FCHFCl_zm.html |
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Last modified: 17 Dec 2009 |
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