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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHFCl2 (fluorodichloromethane)
1A' CS
1910171554
InChI=1S/CHCl2F/c2-1(3)4/h1H INChIKey=UMNKXPULIDJLSU-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1755 |
0.5221 |
0.0000 |
|
0.0000 |
0.3743 |
-0.4041 |
| H2 |
-1.0802 |
1.1210 |
0.0000 |
|
0.0000 |
0.4670 |
-1.4851 |
| F3 |
0.9002 |
1.3196 |
0.0000 |
|
0.0000 |
1.5896 |
0.1584 |
| Cl4 |
-0.1755 |
-0.4744 |
1.4627 |
|
1.4627 |
-0.5006 |
0.0731 |
| Cl5 |
-0.1755 |
-0.4744 |
-1.4627 |
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-1.4627 |
-0.5006 |
0.0731 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0849 |
1.3391 |
1.7699 |
1.7699 |
| H2 |
1.0849 |
| 1.9903 |
2.3459 |
2.3459 |
| F3 |
1.3391 |
1.9903 |
| 2.5525 |
2.5525 |
| Cl4 |
1.7699 |
2.3459 |
2.5525 |
| 2.9254 |
| Cl5 |
1.7699 |
2.3459 |
2.5525 |
2.9254 |
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Maximum atom distance is 2.9254Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
109.592 |
|
F3 |
C1 |
Cl5 |
109.592 |
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Cl4 |
C1 |
Cl5 |
111.466 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.941 |
|
H2 |
C1 |
Cl4 |
108.109 |
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H2 |
C1 |
Cl5 |
108.109 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.