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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
B1B95/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1854 |
0.5422 |
0.0000 |
|
-0.2631 |
0.4741 |
-0.1854 |
| H2 |
-1.0796 |
1.1530 |
0.0000 |
|
-0.5596 |
1.0081 |
-1.0796 |
| F3 |
0.9438 |
1.3387 |
0.0000 |
|
-0.6497 |
1.1705 |
0.9438 |
| Cl4 |
-0.1854 |
-0.4840 |
1.5124 |
|
1.5572 |
0.3109 |
-0.1854 |
| Cl5 |
-0.1854 |
-0.4840 |
-1.5124 |
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-1.0875 |
-1.1571 |
-0.1854 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0830 |
1.3818 |
1.8277 |
1.8277 |
| H2 |
1.0830 |
| 2.0319 |
2.4014 |
2.4014 |
| F3 |
1.3818 |
2.0319 |
| 2.6238 |
2.6238 |
| Cl4 |
1.8277 |
2.4014 |
2.6238 |
| 3.0248 |
| Cl5 |
1.8277 |
2.4014 |
2.6238 |
3.0248 |
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Maximum atom distance is 3.0248Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
108.882 |
|
F3 |
C1 |
Cl5 |
108.882 |
|
Cl4 |
C1 |
Cl5 |
111.686 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.470 |
|
H2 |
C1 |
Cl4 |
108.462 |
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H2 |
C1 |
Cl5 |
108.462 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.