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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
B1B95/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5423 |
0.5460 |
-0.1321 |
|
0.5320 |
0.5641 |
-0.0919 |
| H2 |
0.7189 |
1.4957 |
0.3577 |
|
0.6890 |
1.4808 |
0.4632 |
| F3 |
1.5139 |
-0.3396 |
0.0272 |
|
1.5201 |
-0.3117 |
0.0094 |
| Cl4 |
-1.0352 |
-0.1009 |
0.0112 |
|
-1.0330 |
-0.1212 |
0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
| C1 |
|
1.0831 |
1.3242 |
1.7110 |
| H2 |
1.0831 |
| 2.0272 |
2.3971 |
| F3 |
1.3242 |
2.0272 |
| 2.5602 |
| Cl4 |
1.7110 |
2.3971 |
2.5602 |
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Maximum atom distance is 2.5602Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
114.426 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
114.356 |
|
H2 |
C1 |
Cl4 |
116.358 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.