|
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
B97D3/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2421 |
0.7492 |
0.0000 |
|
0.5646 |
-0.5487 |
0.0000 |
| C2 |
0.2421 |
-0.7492 |
0.0000 |
|
-0.5646 |
0.5487 |
0.0000 |
| Cl3 |
-2.0250 |
0.8454 |
0.0000 |
|
2.1852 |
0.2008 |
0.0000 |
| Cl4 |
2.0250 |
-0.8454 |
0.0000 |
|
-2.1852 |
-0.2008 |
0.0000 |
| F5 |
0.2421 |
1.3741 |
1.0990 |
|
0.4292 |
-1.3276 |
1.0990 |
| F6 |
0.2421 |
1.3741 |
-1.0990 |
|
0.4292 |
-1.3276 |
-1.0990 |
| F7 |
-0.2421 |
-1.3741 |
1.0990 |
|
-0.4292 |
1.3276 |
1.0990 |
| F8 |
-0.2421 |
-1.3741 |
-1.0990 |
|
-0.4292 |
1.3276 |
-1.0990 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5746 |
1.7855 |
2.7718 |
1.3539 |
1.3539 |
2.3908 |
2.3908 |
| C2 |
1.5746 |
| 2.7718 |
1.7855 |
2.3908 |
2.3908 |
1.3539 |
1.3539 |
| Cl3 |
1.7855 |
2.7718 |
| 4.3888 |
2.5744 |
2.5744 |
3.0517 |
3.0517 |
| Cl4 |
2.7718 |
1.7855 |
4.3888 |
| 3.0517 |
3.0517 |
2.5744 |
2.5744 |
| F5 |
1.3539 |
2.3908 |
2.5744 |
3.0517 |
| 2.1981 |
2.7905 |
3.5523 |
| F6 |
1.3539 |
2.3908 |
2.5744 |
3.0517 |
2.1981 |
| 3.5523 |
2.7905 |
| F7 |
2.3908 |
1.3539 |
3.0517 |
2.5744 |
2.7905 |
3.5523 |
| 2.1981 |
| F8 |
2.3908 |
1.3539 |
3.0517 |
2.5744 |
3.5523 |
2.7905 |
2.1981 |
|
Maximum atom distance is 4.3888Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.582 |
|
C1 |
C2 |
F7 |
109.476 |
|
C1 |
C2 |
F8 |
109.476 |
|
C2 |
C1 |
Cl3 |
110.582 |
|
C2 |
C1 |
F5 |
109.476 |
|
C2 |
C1 |
F6 |
109.476 |
|
Cl3 |
C1 |
F5 |
109.173 |
|
Cl3 |
C1 |
F6 |
109.173 |
|
Cl4 |
C2 |
F7 |
109.173 |
|
Cl4 |
C2 |
F8 |
109.173 |
|
F5 |
C1 |
F6 |
108.935 |
|
F7 |
C2 |
F8 |
108.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.