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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
PBEPBE/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2374 |
0.7462 |
0.0000 |
|
0.5994 |
-0.5038 |
0.0000 |
| C2 |
0.2374 |
-0.7462 |
0.0000 |
|
-0.5994 |
0.5038 |
0.0000 |
| Cl3 |
-2.0229 |
0.8203 |
0.0000 |
|
2.1482 |
0.3879 |
0.0000 |
| Cl4 |
2.0229 |
-0.8203 |
0.0000 |
|
-2.1482 |
-0.3879 |
0.0000 |
| F5 |
0.2374 |
1.3685 |
1.0946 |
|
0.5308 |
-1.2835 |
1.0946 |
| F6 |
0.2374 |
1.3685 |
-1.0946 |
|
0.5308 |
-1.2835 |
-1.0946 |
| F7 |
-0.2374 |
-1.3685 |
1.0946 |
|
-0.5308 |
1.2835 |
1.0946 |
| F8 |
-0.2374 |
-1.3685 |
-1.0946 |
|
-0.5308 |
1.2835 |
-1.0946 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5660 |
1.7871 |
2.7500 |
1.3457 |
1.3457 |
2.3811 |
2.3811 |
| C2 |
1.5660 |
| 2.7500 |
1.7871 |
2.3811 |
2.3811 |
1.3457 |
1.3457 |
| Cl3 |
1.7871 |
2.7500 |
| 4.3658 |
2.5705 |
2.5705 |
3.0294 |
3.0294 |
| Cl4 |
2.7500 |
1.7871 |
4.3658 |
| 3.0294 |
3.0294 |
2.5705 |
2.5705 |
| F5 |
1.3457 |
2.3811 |
2.5705 |
3.0294 |
| 2.1892 |
2.7778 |
3.5368 |
| F6 |
1.3457 |
2.3811 |
2.5705 |
3.0294 |
2.1892 |
| 3.5368 |
2.7778 |
| F7 |
2.3811 |
1.3457 |
3.0294 |
2.5705 |
2.7778 |
3.5368 |
| 2.1892 |
| F8 |
2.3811 |
1.3457 |
3.0294 |
2.5705 |
3.5368 |
2.7778 |
2.1892 |
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Maximum atom distance is 4.3658Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.026 |
|
C1 |
C2 |
F7 |
109.497 |
|
C1 |
C2 |
F8 |
109.497 |
|
C2 |
C1 |
Cl3 |
110.026 |
|
C2 |
C1 |
F5 |
109.497 |
|
C2 |
C1 |
F6 |
109.497 |
|
Cl3 |
C1 |
F5 |
109.468 |
|
Cl3 |
C1 |
F6 |
109.468 |
|
Cl4 |
C2 |
F7 |
109.468 |
|
Cl4 |
C2 |
F8 |
109.468 |
|
F5 |
C1 |
F6 |
108.865 |
|
F7 |
C2 |
F8 |
108.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.