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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CF2CCl2 (difluorodichloroethylene)
1A1 C2V
1910171554
InChI=1S/C2Cl2F2/c3-1(4)2(5)6 INChIKey=QDGONURINHVBEW-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVDZ
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
1.1004 |
C2 |
0.0000 |
0.0000 |
-0.2379 |
F3 |
0.0000 |
1.0905 |
1.8381 |
F4 |
0.0000 |
-1.0905 |
1.8381 |
Cl5 |
0.0000 |
1.4847 |
-1.1253 |
Cl6 |
0.0000 |
-1.4847 |
-1.1253 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 |
|
1.3383 |
1.3166 |
1.3166 |
2.6755 |
2.6755 |
C2 |
1.3383 |
| 2.3450 |
2.3450 |
1.7297 |
1.7297 |
F3 |
1.3166 |
2.3450 |
| 2.1810 |
2.9896 |
3.9261 |
F4 |
1.3166 |
2.3450 |
2.1810 |
| 3.9261 |
2.9896 |
Cl5 |
2.6755 |
1.7297 |
2.9896 |
3.9261 |
| 2.9694 |
Cl6 |
2.6755 |
1.7297 |
3.9261 |
2.9896 |
2.9694 |
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Maximum atom distance is 3.9261Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl5 |
120.867 |
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C1 |
C2 |
Cl6 |
120.867 |
C2 |
C1 |
F3 |
124.077 |
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C2 |
C1 |
F4 |
124.077 |
F3 |
C1 |
F4 |
111.846 |
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Cl5 |
C2 |
Cl6 |
118.266 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.