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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 ClOF3 (Chlorine trifluoride oxide)
1A' CS
1910171554
InChI=1S/ClF3O/c2-1(3,4)5 INChIKey=QPKQQPNQDSQNHS-UHFFFAOYSA-N
CCSD(T)/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.2987 |
0.0503 |
0.0000 |
|
0.0333 |
0.0377 |
0.2987 |
O2 |
0.2496 |
-1.4036 |
0.0000 |
|
-0.9294 |
-1.0519 |
0.2496 |
F3 |
-1.2851 |
0.6542 |
0.0000 |
|
0.4331 |
0.4902 |
-1.2851 |
F4 |
0.2496 |
0.2492 |
1.7640 |
|
1.4870 |
-0.9813 |
0.2496 |
F5 |
0.2496 |
0.2492 |
-1.7640 |
|
-1.1569 |
1.3548 |
0.2496 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
F3 |
F4 |
F5 |
Cl1 |
| 1.4548 |
1.6949 |
1.7759 |
1.7759 |
O2 |
1.4548 |
| 2.5670 |
2.4174 |
2.4174 |
F3 |
1.6949 |
2.5670 |
| 2.3729 |
2.3729 |
F4 |
1.7759 |
2.4174 |
2.3729 |
| 3.5281 |
F5 |
1.7759 |
2.4174 |
2.3729 |
3.5281 |
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Maximum atom distance is 3.5281Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Cl1 |
F3 |
108.937 |
|
O2 |
Cl1 |
F4 |
96.373 |
O2 |
Cl1 |
F5 |
96.373 |
|
F3 |
Cl1 |
F4 |
86.231 |
F3 |
Cl1 |
F5 |
86.231 |
|
F4 |
Cl1 |
F5 |
166.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.