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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
M06-2X/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5469 |
0.5499 |
-0.1339 |
|
-0.5567 |
0.5482 |
-0.0949 |
| H2 |
0.7218 |
1.4953 |
0.3648 |
|
-0.7497 |
1.4513 |
0.4710 |
| F3 |
1.5133 |
-0.3423 |
0.0275 |
|
-1.5067 |
-0.3709 |
-0.0019 |
| Cl4 |
-1.0366 |
-0.1009 |
0.0112 |
|
1.0383 |
-0.0825 |
0.0068 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
| C1 |
|
1.0831 |
1.3251 |
1.7182 |
| H2 |
1.0831 |
| 2.0290 |
2.4010 |
| F3 |
1.3251 |
2.0290 |
| 2.5613 |
| Cl4 |
1.7182 |
2.4010 |
2.5613 |
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Maximum atom distance is 2.5613Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
114.005 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
114.452 |
|
H2 |
C1 |
Cl4 |
116.138 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.