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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
MP2/CEP-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2461 |
0.7479 |
0.0000 |
|
0.6308 |
-0.4712 |
0.0000 |
C2 |
0.2461 |
-0.7479 |
0.0000 |
|
-0.6308 |
0.4712 |
0.0000 |
Cl3 |
-2.0101 |
0.8344 |
0.0000 |
|
0.1519 |
-2.1711 |
0.0000 |
Cl4 |
2.0101 |
-0.8344 |
0.0000 |
|
-0.1519 |
2.1711 |
0.0000 |
F5 |
0.2461 |
1.3706 |
1.0976 |
|
1.3778 |
-0.2024 |
1.0976 |
F6 |
0.2461 |
1.3706 |
-1.0976 |
|
1.3778 |
-0.2024 |
-1.0976 |
F7 |
-0.2461 |
-1.3706 |
1.0976 |
|
-1.3778 |
0.2024 |
1.0976 |
F8 |
-0.2461 |
-1.3706 |
-1.0976 |
|
-1.3778 |
0.2024 |
-1.0976 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5748 |
1.7661 |
2.7558 |
1.3546 |
1.3546 |
2.3860 |
2.3860 |
C2 |
1.5748 |
| 2.7558 |
1.7661 |
2.3860 |
2.3860 |
1.3546 |
1.3546 |
Cl3 |
1.7661 |
2.7558 |
| 4.3528 |
2.5658 |
2.5658 |
3.0296 |
3.0296 |
Cl4 |
2.7558 |
1.7661 |
4.3528 |
| 3.0296 |
3.0296 |
2.5658 |
2.5658 |
F5 |
1.3546 |
2.3860 |
2.5658 |
3.0296 |
| 2.1953 |
2.7851 |
3.5463 |
F6 |
1.3546 |
2.3860 |
2.5658 |
3.0296 |
2.1953 |
| 3.5463 |
2.7851 |
F7 |
2.3860 |
1.3546 |
3.0296 |
2.5658 |
2.7851 |
3.5463 |
| 2.1953 |
F8 |
2.3860 |
1.3546 |
3.0296 |
2.5658 |
3.5463 |
2.7851 |
2.1953 |
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Maximum atom distance is 4.3528Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
111.021 |
|
C1 |
C2 |
F7 |
108.849 |
C1 |
C2 |
F8 |
108.849 |
|
C2 |
C1 |
Cl3 |
111.021 |
C2 |
C1 |
F5 |
108.849 |
|
C2 |
C1 |
F6 |
108.849 |
Cl3 |
C1 |
F5 |
109.906 |
|
Cl3 |
C1 |
F6 |
109.906 |
Cl4 |
C2 |
F7 |
109.906 |
|
Cl4 |
C2 |
F8 |
109.906 |
F5 |
C1 |
F6 |
108.253 |
|
F7 |
C2 |
F8 |
108.253 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.