|
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
CCD/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2402 |
0.7365 |
0.0000 |
|
0.5995 |
-0.4906 |
0.0000 |
| C2 |
0.2402 |
-0.7365 |
0.0000 |
|
-0.5995 |
0.4906 |
0.0000 |
| Cl3 |
-1.9944 |
0.8228 |
0.0000 |
|
2.1232 |
0.3829 |
0.0000 |
| Cl4 |
1.9944 |
-0.8228 |
0.0000 |
|
-2.1232 |
-0.3829 |
0.0000 |
| F5 |
0.2402 |
1.3469 |
1.0821 |
|
0.5243 |
-1.2637 |
1.0821 |
| F6 |
0.2402 |
1.3469 |
-1.0821 |
|
0.5243 |
-1.2637 |
-1.0821 |
| F7 |
-0.2402 |
-1.3469 |
1.0821 |
|
-0.5243 |
1.2637 |
1.0821 |
| F8 |
-0.2402 |
-1.3469 |
-1.0821 |
|
-0.5243 |
1.2637 |
-1.0821 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5493 |
1.7563 |
2.7248 |
1.3321 |
1.3321 |
2.3476 |
2.3476 |
| C2 |
1.5493 |
| 2.7248 |
1.7563 |
2.3476 |
2.3476 |
1.3321 |
1.3321 |
| Cl3 |
1.7563 |
2.7248 |
| 4.3149 |
2.5375 |
2.5375 |
2.9926 |
2.9926 |
| Cl4 |
2.7248 |
1.7563 |
4.3149 |
| 2.9926 |
2.9926 |
2.5375 |
2.5375 |
| F5 |
1.3321 |
2.3476 |
2.5375 |
2.9926 |
| 2.1642 |
2.7363 |
3.4887 |
| F6 |
1.3321 |
2.3476 |
2.5375 |
2.9926 |
2.1642 |
| 3.4887 |
2.7363 |
| F7 |
2.3476 |
1.3321 |
2.9926 |
2.5375 |
2.7363 |
3.4887 |
| 2.1642 |
| F8 |
2.3476 |
1.3321 |
2.9926 |
2.5375 |
3.4887 |
2.7363 |
2.1642 |
|
Maximum atom distance is 4.3149Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.882 |
|
C1 |
C2 |
F7 |
108.896 |
|
C1 |
C2 |
F8 |
108.896 |
|
C2 |
C1 |
Cl3 |
110.882 |
|
C2 |
C1 |
F5 |
108.896 |
|
C2 |
C1 |
F6 |
108.896 |
|
Cl3 |
C1 |
F5 |
109.736 |
|
Cl3 |
C1 |
F6 |
109.736 |
|
Cl4 |
C2 |
F7 |
109.736 |
|
Cl4 |
C2 |
F8 |
109.736 |
|
F5 |
C1 |
F6 |
108.654 |
|
F7 |
C2 |
F8 |
108.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.