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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 ClO2F (Chloryl fluoride)
1A' CS
1910171554
InChI=1S/ClFO2/c2-1(3)4 INChIKey=YVRLYFHVJLYEHM-UHFFFAOYSA-N
M06-2X/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.3866 |
0.2939 |
0.0000 |
|
0.1350 |
0.0000 |
0.4664 |
F2 |
-1.4174 |
0.7760 |
0.0000 |
|
-1.6006 |
0.0000 |
-0.2224 |
O3 |
0.3866 |
-0.7487 |
1.4283 |
|
0.7568 |
1.4283 |
-0.3705 |
O4 |
0.3866 |
-0.7487 |
-1.4283 |
|
0.7568 |
-1.4283 |
-0.3705 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
O3 |
O4 |
Cl1 |
| 1.8673 |
1.7684 |
1.7684 |
F2 |
1.8673 |
| 2.7603 |
2.7603 |
O3 |
1.7684 |
2.7603 |
| 2.8566 |
O4 |
1.7684 |
2.7603 |
2.8566 |
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Maximum atom distance is 2.8566Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
O3 |
98.757 |
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F2 |
Cl1 |
O4 |
98.757 |
O3 |
Cl1 |
O4 |
107.745 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.