|
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 CF2CCl2 (difluorodichloroethylene)
1A1 C2V
1910171554
InChI=1S/C2Cl2F2/c3-1(4)2(5)6 INChIKey=QDGONURINHVBEW-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.0966 |
| C2 |
0.0000 |
0.0000 |
-0.2371 |
| F3 |
0.0000 |
1.0933 |
1.8328 |
| F4 |
0.0000 |
-1.0933 |
1.8328 |
| Cl5 |
0.0000 |
1.4790 |
-1.1220 |
| Cl6 |
0.0000 |
-1.4790 |
-1.1220 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
| C1 |
|
1.3337 |
1.3181 |
1.3181 |
2.6664 |
2.6664 |
| C2 |
1.3337 |
| 2.3409 |
2.3409 |
1.7235 |
1.7235 |
| F3 |
1.3181 |
2.3409 |
| 2.1866 |
2.9799 |
3.9176 |
| F4 |
1.3181 |
2.3409 |
2.1866 |
| 3.9176 |
2.9799 |
| Cl5 |
2.6664 |
1.7235 |
2.9799 |
3.9176 |
| 2.9579 |
| Cl6 |
2.6664 |
1.7235 |
3.9176 |
2.9799 |
2.9579 |
|
Maximum atom distance is 3.9176Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl5 |
120.894 |
|
C1 |
C2 |
Cl6 |
120.894 |
|
C2 |
C1 |
F3 |
123.958 |
|
C2 |
C1 |
F4 |
123.958 |
|
F3 |
C1 |
F4 |
112.085 |
|
Cl5 |
C2 |
Cl6 |
118.212 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.