|
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 ClO2F (Chloryl fluoride)
1A' CS
1910171554
InChI=1S/ClFO2/c2-1(3)4 INChIKey=YVRLYFHVJLYEHM-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.3475 |
0.1450 |
0.0000 |
|
-0.2755 |
-0.2117 |
0.1450 |
F2 |
-1.2741 |
0.8407 |
0.0000 |
|
1.0102 |
0.7764 |
0.8407 |
O3 |
0.3475 |
-0.6270 |
1.2432 |
|
0.4821 |
-1.1975 |
-0.6270 |
O4 |
0.3475 |
-0.6270 |
-1.2432 |
|
-1.0331 |
0.7740 |
-0.6270 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
O3 |
O4 |
Cl1 |
| 1.7645 |
1.4634 |
1.4634 |
F2 |
1.7645 |
| 2.5158 |
2.5158 |
O3 |
1.4634 |
2.5158 |
| 2.4864 |
O4 |
1.4634 |
2.5158 |
2.4864 |
|
Maximum atom distance is 2.5158Å
between atoms F2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
O3 |
102.005 |
|
F2 |
Cl1 |
O4 |
102.005 |
O3 |
Cl1 |
O4 |
116.320 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.