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