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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 CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)
1A C1
1910171554
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 INChIKey=AJDIZQLSFPQPEY-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5707 |
0.1530 |
0.3162 |
|
-0.5690 |
0.1573 |
0.3171 |
| C2 |
-0.7134 |
-0.5323 |
-0.2333 |
|
0.7098 |
-0.5371 |
-0.2332 |
| F3 |
0.4551 |
0.2546 |
1.6460 |
|
-0.4494 |
0.2630 |
1.6463 |
| Cl4 |
1.9675 |
-0.8685 |
-0.0666 |
|
-1.9725 |
-0.8577 |
-0.0584 |
| Cl5 |
0.7594 |
1.7602 |
-0.3892 |
|
-0.7506 |
1.7630 |
-0.3936 |
| Cl6 |
-2.1607 |
0.3700 |
0.2360 |
|
2.1634 |
0.3588 |
0.2291 |
| F7 |
-0.6437 |
-0.6208 |
-1.5596 |
|
0.6362 |
-0.6299 |
-1.5590 |
| F8 |
-0.7857 |
-1.7643 |
0.2734 |
|
0.7766 |
-1.7676 |
0.2777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5557 |
1.3387 |
1.7723 |
1.7653 |
2.7412 |
2.3647 |
2.3490 |
| C2 |
1.5557 |
| 2.3486 |
2.7070 |
2.7292 |
1.7690 |
1.3311 |
1.3341 |
| F3 |
1.3387 |
2.3486 |
| 2.5460 |
2.5498 |
2.9739 |
3.4999 |
2.7385 |
| Cl4 |
1.7723 |
2.7070 |
2.5460 |
| 2.9109 |
4.3207 |
3.0181 |
2.9152 |
| Cl5 |
1.7653 |
2.7292 |
2.5498 |
2.9109 |
| 3.2940 |
3.0012 |
3.9049 |
| Cl6 |
2.7412 |
1.7690 |
2.9739 |
4.3207 |
3.2940 |
| 2.5509 |
2.5392 |
| F7 |
2.3647 |
1.3311 |
3.4999 |
3.0181 |
3.0012 |
2.5509 |
| 2.1651 |
| F8 |
2.3490 |
1.3341 |
2.7385 |
2.9152 |
3.9049 |
2.5392 |
2.1651 |
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Maximum atom distance is 4.3207Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.913 |
|
C1 |
C2 |
F7 |
109.754 |
|
C1 |
C2 |
F8 |
108.508 |
|
C2 |
C1 |
F3 |
108.238 |
|
C2 |
C1 |
Cl4 |
108.685 |
|
C2 |
C1 |
Cl5 |
110.376 |
|
F3 |
C1 |
Cl4 |
109.046 |
|
F3 |
C1 |
Cl5 |
109.700 |
|
Cl4 |
C1 |
Cl5 |
110.742 |
|
Cl6 |
C2 |
F7 |
109.942 |
|
Cl6 |
C2 |
F8 |
109.019 |
|
F7 |
C2 |
F8 |
108.656 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.