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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
HF/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5861 |
0.5558 |
-0.1367 |
|
0.5760 |
0.5747 |
-0.0949 |
| H2 |
0.7203 |
1.5201 |
0.3724 |
|
0.6912 |
1.5028 |
0.4816 |
| F3 |
1.5603 |
-0.3486 |
0.0292 |
|
1.5664 |
-0.3213 |
0.0104 |
| Cl4 |
-1.0753 |
-0.1010 |
0.0108 |
|
-1.0732 |
-0.1211 |
-0.0003 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
| C1 |
|
1.0986 |
1.3397 |
1.7925 |
| H2 |
1.0986 |
| 2.0774 |
2.4460 |
| F3 |
1.3397 |
2.0774 |
| 2.6472 |
| Cl4 |
1.7925 |
2.4460 |
2.6472 |
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Maximum atom distance is 2.6472Å
between atoms F3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
114.608 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
116.505 |
|
H2 |
C1 |
Cl4 |
113.376 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.