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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CFCl2 (dichlorofluoromethyl radical)
2A' CS
1910171554
InChI=1S/CCl2F/c2-1(3)4 INChIKey=
BLYP/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1674 |
0.4599 |
0.0000 |
|
0.1884 |
0.4195 |
0.1674 |
F2 |
-0.7442 |
1.4496 |
0.0000 |
|
0.5940 |
1.3223 |
-0.7442 |
Cl3 |
0.1674 |
-0.4649 |
1.5088 |
|
1.1858 |
-1.0423 |
0.1674 |
Cl4 |
0.1674 |
-0.4649 |
-1.5088 |
|
-1.5668 |
0.1942 |
0.1674 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Cl4 |
C1 |
|
1.3456 |
1.7696 |
1.7696 |
F2 |
1.3456 |
| 2.6024 |
2.6024 |
Cl3 |
1.7696 |
2.6024 |
| 3.0176 |
Cl4 |
1.7696 |
2.6024 |
3.0176 |
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Maximum atom distance is 3.0176Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
112.603 |
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F2 |
C1 |
Cl4 |
112.603 |
Cl3 |
C1 |
Cl4 |
116.991 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.