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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
MP3/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.3414 |
0.1562 |
0.0000 |
|
-0.2656 |
-0.2145 |
0.1562 |
F2 |
-1.2516 |
0.8138 |
0.0000 |
|
0.9738 |
0.7864 |
0.8138 |
O3 |
0.3414 |
-0.6237 |
1.2184 |
|
0.4999 |
-1.1624 |
-0.6237 |
O4 |
0.3414 |
-0.6237 |
-1.2184 |
|
-1.0310 |
0.7334 |
-0.6237 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
O3 |
O4 |
Cl1 |
| 1.7234 |
1.4466 |
1.4466 |
F2 |
1.7234 |
| 2.4674 |
2.4674 |
O3 |
1.4466 |
2.4674 |
| 2.4368 |
O4 |
1.4466 |
2.4674 |
2.4368 |
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Maximum atom distance is 2.4674Å
between atoms F2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
O3 |
101.871 |
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F2 |
Cl1 |
O4 |
101.871 |
O3 |
Cl1 |
O4 |
114.759 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.