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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5984 |
0.2264 |
0.2696 |
|
-0.5964 |
0.2306 |
0.2703 |
| C2 |
-0.7292 |
-0.5190 |
-0.1971 |
|
0.7258 |
-0.5237 |
-0.1971 |
| F3 |
0.4923 |
0.3110 |
1.6369 |
|
-0.4863 |
0.3195 |
1.6370 |
| Cl4 |
1.9650 |
-0.8678 |
-0.0858 |
|
-1.9700 |
-0.8573 |
-0.0777 |
| Cl5 |
0.7807 |
1.7017 |
-0.4084 |
|
-0.7724 |
1.7045 |
-0.4125 |
| Cl6 |
-2.1807 |
0.3980 |
0.1947 |
|
2.1833 |
0.3868 |
0.1876 |
| F7 |
-0.6789 |
-0.7244 |
-1.5247 |
|
0.6710 |
-0.7335 |
-1.5239 |
| F8 |
-0.7935 |
-1.7186 |
0.4054 |
|
0.7851 |
-1.7214 |
0.4095 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5924 |
1.3740 |
1.7864 |
1.6339 |
2.7853 |
2.3989 |
2.3955 |
| C2 |
1.5924 |
| 2.3546 |
2.7190 |
2.6937 |
1.7610 |
1.3444 |
1.3439 |
| F3 |
1.3740 |
2.3546 |
| 2.5547 |
2.4901 |
3.0384 |
3.5270 |
2.6998 |
| Cl4 |
1.7864 |
2.7190 |
2.5547 |
| 2.8477 |
4.3437 |
3.0136 |
2.9282 |
| Cl5 |
1.6339 |
2.6937 |
2.4901 |
2.8477 |
| 3.2913 |
3.0435 |
3.8521 |
| Cl6 |
2.7853 |
1.7610 |
3.0384 |
4.3437 |
3.2913 |
| 2.5439 |
2.5394 |
| F7 |
2.3989 |
1.3444 |
3.5270 |
3.0136 |
3.0435 |
2.5439 |
| 2.1742 |
| F8 |
2.3955 |
1.3439 |
2.6998 |
2.9282 |
3.8521 |
2.5394 |
2.1742 |
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Maximum atom distance is 4.3437Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
112.221 |
|
C1 |
C2 |
F7 |
109.253 |
|
C1 |
C2 |
F8 |
109.046 |
|
C2 |
C1 |
F3 |
104.836 |
|
C2 |
C1 |
Cl4 |
107.025 |
|
C2 |
C1 |
Cl5 |
113.211 |
|
F3 |
C1 |
Cl4 |
107.144 |
|
F3 |
C1 |
Cl5 |
111.463 |
|
Cl4 |
C1 |
Cl5 |
112.653 |
|
Cl6 |
C2 |
F7 |
109.270 |
|
Cl6 |
C2 |
F8 |
109.006 |
|
F7 |
C2 |
F8 |
107.950 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.