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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 CFCl (chlorofluoromethylene)
1A' CS
1910171554
InChI=1S/CClF/c2-1-3 INChIKey=KYKAJFCTULSVSH-UHFFFAOYSA-N
B1B95/6-31G
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.9627 |
0.0000 |
|
-0.6299 |
-0.7281 |
0.0000 |
F2 |
1.3367 |
0.7916 |
0.0000 |
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-1.5288 |
0.2759 |
0.0000 |
Cl3 |
-0.7077 |
-0.7589 |
0.0000 |
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1.0317 |
0.1109 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
C1 |
|
1.3476 |
1.8614 |
F2 |
1.3476 |
| 2.5658 |
Cl3 |
1.8614 |
2.5658 |
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Maximum atom distance is 2.5658Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
105.050 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.