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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
CCSD(T)/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.1019 |
|
1.1019 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.2378 |
|
-0.2378 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.0902 |
1.8377 |
|
1.8377 |
1.0902 |
0.0000 |
F4 |
0.0000 |
-1.0902 |
1.8377 |
|
1.8377 |
-1.0902 |
0.0000 |
Cl5 |
0.0000 |
1.4788 |
-1.1254 |
|
-1.1254 |
1.4788 |
0.0000 |
Cl6 |
0.0000 |
-1.4788 |
-1.1254 |
|
-1.1254 |
-1.4788 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
C1 |
|
1.3397 |
1.3153 |
1.3153 |
2.6736 |
2.6736 |
C2 |
1.3397 |
| 2.3444 |
2.3444 |
1.7247 |
1.7247 |
F3 |
1.3153 |
2.3444 |
| 2.1804 |
2.9885 |
3.9217 |
F4 |
1.3153 |
2.3444 |
2.1804 |
| 3.9217 |
2.9885 |
Cl5 |
2.6736 |
1.7247 |
2.9885 |
3.9217 |
| 2.9576 |
Cl6 |
2.6736 |
1.7247 |
3.9217 |
2.9885 |
2.9576 |
|
Maximum atom distance is 3.9217Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl5 |
120.974 |
|
C1 |
C2 |
Cl6 |
120.974 |
C2 |
C1 |
F3 |
124.016 |
|
C2 |
C1 |
F4 |
124.016 |
F3 |
C1 |
F4 |
111.969 |
|
Cl5 |
C2 |
Cl6 |
118.052 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.