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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
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1899 |
0.5465 |
0.0000 |
|
-0.2687 |
0.4759 |
-0.1899 |
| H2 |
-1.0779 |
1.1750 |
0.0000 |
|
-0.5776 |
1.0233 |
-1.0779 |
| F3 |
0.9639 |
1.3484 |
0.0000 |
|
-0.6628 |
1.1742 |
0.9639 |
| Cl4 |
-0.1899 |
-0.4879 |
1.5347 |
|
1.5763 |
0.3295 |
-0.1899 |
| Cl5 |
-0.1899 |
-0.4879 |
-1.5347 |
|
-1.0966 |
-1.1793 |
-0.1899 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0879 |
1.4051 |
1.8508 |
1.8508 |
| H2 |
1.0879 |
| 2.0492 |
2.4309 |
2.4309 |
| F3 |
1.4051 |
2.0492 |
| 2.6568 |
2.6568 |
| Cl4 |
1.8508 |
2.4309 |
2.6568 |
| 3.0693 |
| Cl5 |
1.8508 |
2.4309 |
2.6568 |
3.0693 |
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Maximum atom distance is 3.0693Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
108.601 |
|
F3 |
C1 |
Cl5 |
108.601 |
|
Cl4 |
C1 |
Cl5 |
112.036 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.912 |
|
H2 |
C1 |
Cl4 |
108.838 |
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H2 |
C1 |
Cl5 |
108.838 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.