|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2367 |
0.7480 |
0.0000 |
|
0.6007 |
-0.5048 |
0.0000 |
| C2 |
0.2367 |
-0.7480 |
0.0000 |
|
-0.6007 |
0.5048 |
0.0000 |
| Cl3 |
-2.0129 |
0.8364 |
0.0000 |
|
2.1477 |
0.3722 |
0.0000 |
| Cl4 |
2.0129 |
-0.8364 |
0.0000 |
|
-2.1477 |
-0.3722 |
0.0000 |
| F5 |
0.2367 |
1.3645 |
1.0867 |
|
0.5312 |
-1.2790 |
1.0867 |
| F6 |
0.2367 |
1.3645 |
-1.0867 |
|
0.5312 |
-1.2790 |
-1.0867 |
| F7 |
-0.2367 |
-1.3645 |
1.0867 |
|
-0.5312 |
1.2790 |
1.0867 |
| F8 |
-0.2367 |
-1.3645 |
-1.0867 |
|
-0.5312 |
1.2790 |
-1.0867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5692 |
1.7784 |
2.7516 |
1.3361 |
1.3361 |
2.3757 |
2.3757 |
| C2 |
1.5692 |
| 2.7516 |
1.7784 |
2.3757 |
2.3757 |
1.3361 |
1.3361 |
| Cl3 |
1.7784 |
2.7516 |
| 4.3595 |
2.5535 |
2.5535 |
3.0298 |
3.0298 |
| Cl4 |
2.7516 |
1.7784 |
4.3595 |
| 3.0298 |
3.0298 |
2.5535 |
2.5535 |
| F5 |
1.3361 |
2.3757 |
2.5535 |
3.0298 |
| 2.1734 |
2.7698 |
3.5207 |
| F6 |
1.3361 |
2.3757 |
2.5535 |
3.0298 |
2.1734 |
| 3.5207 |
2.7698 |
| F7 |
2.3757 |
1.3361 |
3.0298 |
2.5535 |
2.7698 |
3.5207 |
| 2.1734 |
| F8 |
2.3757 |
1.3361 |
3.0298 |
2.5535 |
3.5207 |
2.7698 |
2.1734 |
|
Maximum atom distance is 4.3595Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.407 |
|
C1 |
C2 |
F7 |
109.450 |
|
C1 |
C2 |
F8 |
109.450 |
|
C2 |
C1 |
Cl3 |
110.407 |
|
C2 |
C1 |
F5 |
109.450 |
|
C2 |
C1 |
F6 |
109.450 |
|
Cl3 |
C1 |
F5 |
109.329 |
|
Cl3 |
C1 |
F6 |
109.329 |
|
Cl4 |
C2 |
F7 |
109.329 |
|
Cl4 |
C2 |
F8 |
109.329 |
|
F5 |
C1 |
F6 |
108.851 |
|
F7 |
C2 |
F8 |
108.851 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.