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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
B3LYPultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0944 |
|
1.0944 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.2332 |
|
-0.2332 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.0870 |
1.8337 |
|
1.8337 |
1.0870 |
0.0000 |
| F4 |
0.0000 |
-1.0870 |
1.8337 |
|
1.8337 |
-1.0870 |
0.0000 |
| Cl5 |
0.0000 |
1.4780 |
-1.1227 |
|
-1.1227 |
1.4780 |
0.0000 |
| Cl6 |
0.0000 |
-1.4780 |
-1.1227 |
|
-1.1227 |
-1.4780 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
Cl5 |
Cl6 |
| C1 |
|
1.3276 |
1.3145 |
1.3145 |
2.6646 |
2.6646 |
| C2 |
1.3276 |
| 2.3353 |
2.3353 |
1.7250 |
1.7250 |
| F3 |
1.3145 |
2.3353 |
| 2.1739 |
2.9821 |
3.9140 |
| F4 |
1.3145 |
2.3353 |
2.1739 |
| 3.9140 |
2.9821 |
| Cl5 |
2.6646 |
1.7250 |
2.9821 |
3.9140 |
| 2.9560 |
| Cl6 |
2.6646 |
1.7250 |
3.9140 |
2.9821 |
2.9560 |
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Maximum atom distance is 3.9140Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl5 |
121.041 |
|
C1 |
C2 |
Cl6 |
121.041 |
|
C2 |
C1 |
F3 |
124.220 |
|
C2 |
C1 |
F4 |
124.220 |
|
F3 |
C1 |
F4 |
111.559 |
|
Cl5 |
C2 |
Cl6 |
117.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.