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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
wB97X-D/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5981 |
0.2210 |
0.2682 |
|
-0.5963 |
0.2251 |
0.2689 |
| C2 |
-0.7305 |
-0.5116 |
-0.1974 |
|
0.7273 |
-0.5161 |
-0.1973 |
| F3 |
0.4936 |
0.2971 |
1.6247 |
|
-0.4879 |
0.3058 |
1.6248 |
| Cl4 |
1.9561 |
-0.8823 |
-0.0861 |
|
-1.9608 |
-0.8725 |
-0.0779 |
| Cl5 |
0.7982 |
1.7075 |
-0.4001 |
|
-0.7903 |
1.7101 |
-0.4045 |
| Cl6 |
-2.1835 |
0.3996 |
0.1952 |
|
2.1861 |
0.3890 |
0.1882 |
| F7 |
-0.6834 |
-0.7124 |
-1.5148 |
|
0.6759 |
-0.7216 |
-1.5138 |
| F8 |
-0.7999 |
-1.7044 |
0.3926 |
|
0.7920 |
-1.7071 |
0.3969 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5871 |
1.3626 |
1.7852 |
1.6420 |
2.7884 |
2.3860 |
2.3827 |
| C2 |
1.5871 |
| 2.3393 |
2.7143 |
2.7023 |
1.7595 |
1.3334 |
1.3325 |
| F3 |
1.3626 |
2.3393 |
| 2.5411 |
2.4863 |
3.0366 |
3.5016 |
2.6828 |
| Cl4 |
1.7852 |
2.7143 |
2.5411 |
| 2.8542 |
4.3427 |
3.0062 |
2.9155 |
| Cl5 |
1.6420 |
2.7023 |
2.4863 |
2.8542 |
| 3.3099 |
3.0485 |
3.8501 |
| Cl6 |
2.7884 |
1.7595 |
3.0366 |
4.3427 |
3.3099 |
| 2.5320 |
2.5260 |
| F7 |
2.3860 |
1.3334 |
3.5016 |
3.0062 |
3.0485 |
2.5320 |
| 2.1530 |
| F8 |
2.3827 |
1.3325 |
2.6828 |
2.9155 |
3.8501 |
2.5260 |
2.1530 |
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Maximum atom distance is 4.3427Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
112.757 |
|
C1 |
C2 |
F7 |
109.258 |
|
C1 |
C2 |
F8 |
109.081 |
|
C2 |
C1 |
F3 |
104.689 |
|
C2 |
C1 |
Cl4 |
107.053 |
|
C2 |
C1 |
Cl5 |
113.606 |
|
F3 |
C1 |
Cl4 |
106.885 |
|
F3 |
C1 |
Cl5 |
111.346 |
|
Cl4 |
C1 |
Cl5 |
112.710 |
|
Cl6 |
C2 |
F7 |
109.122 |
|
Cl6 |
C2 |
F8 |
108.775 |
|
F7 |
C2 |
F8 |
107.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.