|
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 ClF3 (Chlorine trifluoride)
1A1' D3H
1910171554
InChI=1S/ClF3/c2-1(3)4 INChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N
PM6
Point group is D3h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.0000 |
0.0000 |
0.0000 |
F2 |
0.0000 |
1.6683 |
0.0000 |
F3 |
1.4448 |
-0.8341 |
0.0000 |
F4 |
-1.4448 |
-0.8341 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 |
| 1.6683 |
1.6683 |
1.6683 |
F2 |
1.6683 |
| 2.8895 |
2.8895 |
F3 |
1.6683 |
2.8895 |
| 2.8895 |
F4 |
1.6683 |
2.8895 |
2.8895 |
|
Maximum atom distance is 2.8895Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
120.000 |
|
F2 |
Cl1 |
F4 |
120.000 |
F3 |
Cl1 |
F4 |
120.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.