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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
PBE1PBE/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5985 |
0.5573 |
-0.1483 |
|
0.5887 |
0.5777 |
-0.1024 |
| H2 |
0.7209 |
1.5148 |
0.4067 |
|
0.6923 |
1.4914 |
0.5254 |
| F3 |
1.5741 |
-0.3497 |
0.0319 |
|
1.5801 |
-0.3230 |
0.0111 |
| Cl4 |
-1.0870 |
-0.1007 |
0.0115 |
|
-1.0850 |
-0.1206 |
-0.0006 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
| C1 |
|
1.1135 |
1.3442 |
1.8165 |
| H2 |
1.1135 |
| 2.0844 |
2.4565 |
| F3 |
1.3442 |
2.0844 |
| 2.6728 |
| Cl4 |
1.8165 |
2.4565 |
2.6728 |
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Maximum atom distance is 2.6728Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
114.660 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
115.698 |
|
H2 |
C1 |
Cl4 |
111.693 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.