|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for ClOF (Chlorine hypofluorite)
1A' CS
1910171554
InChI=1S/ClFO/c1-3-2 INChIKey=OBSJTVYTJSDZEO-UHFFFAOYSA-N
wB97X-D/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.7371 |
-0.6872 |
0.0000 |
|
0.9995 |
0.1290 |
0.0000 |
O2 |
0.0000 |
0.8052 |
0.0000 |
|
-0.4692 |
-0.6544 |
0.0000 |
F3 |
1.3923 |
0.5822 |
0.0000 |
|
-1.4708 |
0.3381 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
F3 |
Cl1 |
| 1.6645 |
2.4791 |
O2 |
1.6645 |
|
1.4101 |
F3 |
2.4791 |
1.4101 |
|
Maximum atom distance is 2.4791Å
between atoms Cl1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
F3 |
107.186 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.