|
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 CFCl (chlorofluoromethylene)
1A' CS
1910171554
InChI=1S/CClF/c2-1-3 INChIKey=KYKAJFCTULSVSH-UHFFFAOYSA-N
HF/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8848 |
0.0000 |
|
0.5931 |
0.6566 |
0.0000 |
F2 |
1.2577 |
0.7637 |
0.0000 |
|
1.4452 |
-0.2763 |
0.0000 |
Cl3 |
-0.6658 |
-0.7166 |
0.0000 |
|
-0.9744 |
-0.0854 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
C1 |
|
1.2635 |
1.7343 |
F2 |
1.2635 |
| 2.4272 |
Cl3 |
1.7343 |
2.4272 |
|
Maximum atom distance is 2.4272Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
107.078 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.