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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2381 |
0.7457 |
0.0000 |
|
0.6046 |
-0.4973 |
0.0000 |
| C2 |
0.2381 |
-0.7457 |
0.0000 |
|
-0.6046 |
0.4973 |
0.0000 |
| Cl3 |
-2.0260 |
0.8351 |
0.0000 |
|
2.1550 |
0.3974 |
0.0000 |
| Cl4 |
2.0260 |
-0.8351 |
0.0000 |
|
-2.1550 |
-0.3974 |
0.0000 |
| F5 |
0.2381 |
1.3630 |
1.0875 |
|
0.5393 |
-1.2742 |
1.0875 |
| F6 |
0.2381 |
1.3630 |
-1.0875 |
|
0.5393 |
-1.2742 |
-1.0875 |
| F7 |
-0.2381 |
-1.3630 |
1.0875 |
|
-0.5393 |
1.2742 |
1.0875 |
| F8 |
-0.2381 |
-1.3630 |
-1.0875 |
|
-0.5393 |
1.2742 |
-1.0875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5656 |
1.7901 |
2.7613 |
1.3381 |
1.3381 |
2.3726 |
2.3726 |
| C2 |
1.5656 |
| 2.7613 |
1.7901 |
2.3726 |
2.3726 |
1.3381 |
1.3381 |
| Cl3 |
1.7901 |
2.7613 |
| 4.3826 |
2.5666 |
2.5666 |
3.0349 |
3.0349 |
| Cl4 |
2.7613 |
1.7901 |
4.3826 |
| 3.0349 |
3.0349 |
2.5666 |
2.5666 |
| F5 |
1.3381 |
2.3726 |
2.5666 |
3.0349 |
| 2.1750 |
2.7672 |
3.5197 |
| F6 |
1.3381 |
2.3726 |
2.5666 |
3.0349 |
2.1750 |
| 3.5197 |
2.7672 |
| F7 |
2.3726 |
1.3381 |
3.0349 |
2.5666 |
2.7672 |
3.5197 |
| 2.1750 |
| F8 |
2.3726 |
1.3381 |
3.0349 |
2.5666 |
3.5197 |
2.7672 |
2.1750 |
|
Maximum atom distance is 4.3826Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.572 |
|
C1 |
C2 |
F7 |
109.340 |
|
C1 |
C2 |
F8 |
109.340 |
|
C2 |
C1 |
Cl3 |
110.572 |
|
C2 |
C1 |
F5 |
109.340 |
|
C2 |
C1 |
F6 |
109.340 |
|
Cl3 |
C1 |
F5 |
109.416 |
|
Cl3 |
C1 |
F6 |
109.416 |
|
Cl4 |
C2 |
F7 |
109.416 |
|
Cl4 |
C2 |
F8 |
109.416 |
|
F5 |
C1 |
F6 |
108.727 |
|
F7 |
C2 |
F8 |
108.727 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.