|
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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1767 |
0.5257 |
0.0000 |
|
-0.2515 |
0.4617 |
-0.1767 |
| H2 |
-1.0845 |
1.1252 |
0.0000 |
|
-0.5382 |
0.9881 |
-1.0845 |
| F3 |
0.9058 |
1.3104 |
0.0000 |
|
-0.6268 |
1.1507 |
0.9058 |
| Cl4 |
-0.1767 |
-0.4727 |
1.4536 |
|
1.5026 |
0.2802 |
-0.1767 |
| Cl5 |
-0.1767 |
-0.4727 |
-1.4536 |
|
-1.0504 |
-1.1105 |
-0.1767 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0878 |
1.3369 |
1.7635 |
1.7635 |
| H2 |
1.0878 |
| 1.9988 |
2.3431 |
2.3431 |
| F3 |
1.3369 |
1.9988 |
| 2.5425 |
2.5425 |
| Cl4 |
1.7635 |
2.3431 |
2.5425 |
| 2.9072 |
| Cl5 |
1.7635 |
2.3431 |
2.5425 |
2.9072 |
|
Maximum atom distance is 2.9072Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
109.408 |
|
F3 |
C1 |
Cl5 |
109.408 |
|
Cl4 |
C1 |
Cl5 |
111.031 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.625 |
|
H2 |
C1 |
Cl4 |
108.179 |
|
H2 |
C1 |
Cl5 |
108.179 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.