|
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
B3PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.7306 |
-0.8031 |
0.0000 |
|
-1.0794 |
-0.1166 |
0.0000 |
| O2 |
0.0000 |
0.8843 |
0.0000 |
|
0.5864 |
0.6619 |
0.0000 |
| F3 |
1.3799 |
0.7309 |
0.0000 |
|
1.5175 |
-0.3681 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
F3 |
| Cl1 |
| 1.8387 |
2.6090 |
| O2 |
1.8387 |
|
1.3884 |
| F3 |
2.6090 |
1.3884 |
|
Maximum atom distance is 2.6090Å
between atoms Cl1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
O2 |
F3 |
107.065 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.