|
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 CHF2Cl (difluorochloromethane)
1A' CS
1910171554
InChI=1S/CHClF2/c2-1(3)4/h1H INChIKey=VOPWNXZWBYDODV-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5942 |
-0.0856 |
0.0000 |
|
0.3955 |
-0.4435 |
-0.0856 |
| H2 |
-1.4909 |
0.5469 |
0.0000 |
|
0.9923 |
-1.1127 |
0.5469 |
| Cl3 |
0.9266 |
0.9673 |
0.0000 |
|
-0.6167 |
0.6916 |
0.9673 |
| F4 |
-0.5942 |
-0.9154 |
1.1339 |
|
1.2418 |
0.3111 |
-0.9154 |
| F5 |
-0.5942 |
-0.9154 |
-1.1339 |
|
-0.4508 |
-1.1981 |
-0.9154 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.0973 |
1.8497 |
1.4051 |
1.4051 |
| H2 |
1.0973 |
| 2.4538 |
2.0562 |
2.0562 |
| Cl3 |
1.8497 |
2.4538 |
| 2.6727 |
2.6727 |
| F4 |
1.4051 |
2.0562 |
2.6727 |
| 2.2677 |
| F5 |
1.4051 |
2.0562 |
2.6727 |
2.2677 |
|
Maximum atom distance is 2.6727Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
109.643 |
|
F3 |
C1 |
Cl5 |
109.643 |
|
F4 |
C1 |
Cl5 |
107.602 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.109 |
|
H2 |
C1 |
F4 |
109.902 |
|
H2 |
C1 |
Cl5 |
109.902 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.