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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
B2PLYP/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.3566 |
0.1513 |
0.0000 |
|
0.1824 |
0.0000 |
0.3417 |
F2 |
-1.3075 |
0.8781 |
0.0000 |
|
-1.5690 |
0.0000 |
-0.1378 |
O3 |
0.3566 |
-0.6548 |
1.2547 |
|
0.6887 |
1.2547 |
-0.2856 |
O4 |
0.3566 |
-0.6548 |
-1.2547 |
|
0.6887 |
-1.2547 |
-0.2856 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
O3 |
O4 |
Cl1 |
| 1.8158 |
1.4914 |
1.4914 |
F2 |
1.8158 |
| 2.5871 |
2.5871 |
O3 |
1.4914 |
2.5871 |
| 2.5095 |
O4 |
1.4914 |
2.5871 |
2.5095 |
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Maximum atom distance is 2.5871Å
between atoms F2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
O3 |
102.494 |
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F2 |
Cl1 |
O4 |
102.494 |
O3 |
Cl1 |
O4 |
114.563 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.