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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 CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)
1Ag C2H
1910171554
InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8 INChIKey=DDMOUSALMHHKOS-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2541 |
0.7446 |
0.0000 |
|
0.6201 |
-0.4842 |
0.0000 |
| C2 |
0.2541 |
-0.7446 |
0.0000 |
|
-0.6201 |
0.4842 |
0.0000 |
| Cl3 |
-2.0884 |
0.8577 |
0.0000 |
|
2.2173 |
0.4250 |
0.0000 |
| Cl4 |
2.0884 |
-0.8577 |
0.0000 |
|
-2.2173 |
-0.4250 |
0.0000 |
| F5 |
0.2541 |
1.3984 |
1.1317 |
|
0.5526 |
-1.3095 |
1.1317 |
| F6 |
0.2541 |
1.3984 |
-1.1317 |
|
0.5526 |
-1.3095 |
-1.1317 |
| F7 |
-0.2541 |
-1.3984 |
1.1317 |
|
-0.5526 |
1.3095 |
1.1317 |
| F8 |
-0.2541 |
-1.3984 |
-1.1317 |
|
-0.5526 |
1.3095 |
-1.1317 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5736 |
1.8378 |
2.8381 |
1.4023 |
1.4023 |
2.4235 |
2.4235 |
| C2 |
1.5736 |
| 2.8381 |
1.8378 |
2.4235 |
2.4235 |
1.4023 |
1.4023 |
| Cl3 |
1.8378 |
2.8381 |
| 4.5154 |
2.6572 |
2.6572 |
3.1202 |
3.1202 |
| Cl4 |
2.8381 |
1.8378 |
4.5154 |
| 3.1202 |
3.1202 |
2.6572 |
2.6572 |
| F5 |
1.4023 |
2.4235 |
2.6572 |
3.1202 |
| 2.2635 |
2.8426 |
3.6337 |
| F6 |
1.4023 |
2.4235 |
2.6572 |
3.1202 |
2.2635 |
| 3.6337 |
2.8426 |
| F7 |
2.4235 |
1.4023 |
3.1202 |
2.6572 |
2.8426 |
3.6337 |
| 2.2635 |
| F8 |
2.4235 |
1.4023 |
3.1202 |
2.6572 |
3.6337 |
2.8426 |
2.2635 |
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Maximum atom distance is 4.5154Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
112.366 |
|
C1 |
C2 |
F7 |
108.920 |
|
C1 |
C2 |
F8 |
108.920 |
|
C2 |
C1 |
Cl3 |
112.366 |
|
C2 |
C1 |
F5 |
108.920 |
|
C2 |
C1 |
F6 |
108.920 |
|
Cl3 |
C1 |
F5 |
109.450 |
|
Cl3 |
C1 |
F6 |
109.450 |
|
Cl4 |
C2 |
F7 |
109.450 |
|
Cl4 |
C2 |
F8 |
109.450 |
|
F5 |
C1 |
F6 |
107.617 |
|
F7 |
C2 |
F8 |
107.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.