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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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1766 |
0.5242 |
0.0000 |
|
-0.2582 |
0.4562 |
-0.1766 |
| H2 |
-1.0765 |
1.1317 |
0.0000 |
|
-0.5575 |
0.9849 |
-1.0765 |
| F3 |
0.9043 |
1.3048 |
0.0000 |
|
-0.6428 |
1.1355 |
0.9043 |
| Cl4 |
-0.1766 |
-0.4712 |
1.4589 |
|
1.5017 |
0.3087 |
-0.1766 |
| Cl5 |
-0.1766 |
-0.4712 |
-1.4589 |
|
-1.0375 |
-1.1288 |
-0.1766 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0858 |
1.3332 |
1.7661 |
1.7661 |
| H2 |
1.0858 |
| 1.9884 |
2.3469 |
2.3469 |
| F3 |
1.3332 |
1.9884 |
| 2.5398 |
2.5398 |
| Cl4 |
1.7661 |
2.3469 |
2.5398 |
| 2.9178 |
| Cl5 |
1.7661 |
2.3469 |
2.5398 |
2.9178 |
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Maximum atom distance is 2.9178Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
109.267 |
|
F3 |
C1 |
Cl5 |
109.267 |
|
Cl4 |
C1 |
Cl5 |
111.391 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.144 |
|
H2 |
C1 |
Cl4 |
108.380 |
|
H2 |
C1 |
Cl5 |
108.380 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.