|
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 CHFCl2 (fluorodichloromethane)
1A' CS
1910171554
InChI=1S/CHCl2F/c2-1(3)4/h1H INChIKey=UMNKXPULIDJLSU-UHFFFAOYSA-N
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1961 |
0.5363 |
0.0000 |
|
-0.2626 |
0.4676 |
-0.1961 |
| H2 |
-1.0641 |
1.1997 |
0.0000 |
|
-0.5875 |
1.0460 |
-1.0641 |
| F3 |
0.9900 |
1.3521 |
0.0000 |
|
-0.6621 |
1.1789 |
0.9900 |
| Cl4 |
-0.1961 |
-0.4878 |
1.5396 |
|
1.5813 |
0.3286 |
-0.1961 |
| Cl5 |
-0.1961 |
-0.4878 |
-1.5396 |
|
-1.1035 |
-1.1793 |
-0.1961 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0925 |
1.4396 |
1.8491 |
1.8491 |
| H2 |
1.0925 |
| 2.0597 |
2.4437 |
2.4437 |
| F3 |
1.4396 |
2.0597 |
| 2.6763 |
2.6763 |
| Cl4 |
1.8491 |
2.4437 |
2.6763 |
| 3.0792 |
| Cl5 |
1.8491 |
2.4437 |
2.6763 |
3.0792 |
|
Maximum atom distance is 3.0792Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
108.292 |
|
F3 |
C1 |
Cl5 |
108.292 |
|
Cl4 |
C1 |
Cl5 |
112.740 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
108.087 |
|
H2 |
C1 |
Cl4 |
109.653 |
|
H2 |
C1 |
Cl5 |
109.653 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.