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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 CHFCl (Chlorofluoromethyl radical)
1A C1
1910171554
InChI=1S/CHClF/c2-1-3/h1H INChIKey=FICFQLDYKDCJHQ-UHFFFAOYSA-N
CCD/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5470 |
0.5488 |
-0.1330 |
|
0.5366 |
0.5671 |
-0.0923 |
H2 |
0.7308 |
1.4930 |
0.3621 |
|
0.7008 |
1.4779 |
0.4679 |
F3 |
1.5212 |
-0.3415 |
0.0271 |
|
1.5275 |
-0.3134 |
0.0093 |
Cl4 |
-1.0414 |
-0.1007 |
0.0113 |
|
-1.0393 |
-0.1212 |
0.0001 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Cl4 |
C1 |
|
1.0818 |
1.3294 |
1.7222 |
H2 |
1.0818 |
| 2.0254 |
2.4091 |
F3 |
1.3294 |
2.0254 |
| 2.5740 |
Cl4 |
1.7222 |
2.4091 |
2.5740 |
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Maximum atom distance is 2.5740Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Cl4 |
114.406 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
113.884 |
|
H2 |
C1 |
Cl4 |
116.589 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.