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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5796 |
0.1490 |
0.3145 |
|
-0.5780 |
0.1533 |
0.3154 |
| C2 |
-0.7264 |
-0.5342 |
-0.2276 |
|
0.7229 |
-0.5390 |
-0.2275 |
| F3 |
0.4756 |
0.2516 |
1.6506 |
|
-0.4700 |
0.2600 |
1.6509 |
| Cl4 |
1.9896 |
-0.8878 |
-0.0755 |
|
-1.9945 |
-0.8773 |
-0.0673 |
| Cl5 |
0.7859 |
1.7776 |
-0.3890 |
|
-0.7773 |
1.7805 |
-0.3933 |
| Cl6 |
-2.1916 |
0.3883 |
0.2294 |
|
2.1943 |
0.3773 |
0.2225 |
| F7 |
-0.6637 |
-0.6434 |
-1.5587 |
|
0.6562 |
-0.6525 |
-1.5581 |
| F8 |
-0.8168 |
-1.7657 |
0.2941 |
|
0.8081 |
-1.7690 |
0.2983 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5705 |
1.3441 |
1.7931 |
1.7860 |
2.7829 |
2.3838 |
2.3700 |
| C2 |
1.5705 |
| 2.3643 |
2.7431 |
2.7672 |
1.7908 |
1.3370 |
1.3405 |
| F3 |
1.3441 |
2.3643 |
| 2.5632 |
2.5661 |
3.0253 |
3.5211 |
2.7532 |
| Cl4 |
1.7931 |
2.7431 |
2.5632 |
| 2.9414 |
4.3823 |
3.0495 |
2.9637 |
| Cl5 |
1.7860 |
2.7672 |
2.5661 |
2.9414 |
| 3.3434 |
3.0546 |
3.9485 |
| Cl6 |
2.7829 |
1.7908 |
3.0253 |
4.3823 |
3.3434 |
| 2.5683 |
2.5562 |
| F7 |
2.3838 |
1.3370 |
3.5211 |
3.0495 |
3.0546 |
2.5683 |
| 2.1716 |
| F8 |
2.3700 |
1.3405 |
2.7532 |
2.9637 |
3.9485 |
2.5562 |
2.1716 |
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Maximum atom distance is 4.3823Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.604 |
|
C1 |
C2 |
F7 |
109.887 |
|
C1 |
C2 |
F8 |
108.754 |
|
C2 |
C1 |
F3 |
108.179 |
|
C2 |
C1 |
Cl4 |
109.102 |
|
C2 |
C1 |
Cl5 |
110.906 |
|
F3 |
C1 |
Cl4 |
108.734 |
|
F3 |
C1 |
Cl5 |
109.324 |
|
Cl4 |
C1 |
Cl5 |
110.536 |
|
Cl6 |
C2 |
F7 |
109.542 |
|
Cl6 |
C2 |
F8 |
108.586 |
|
F7 |
C2 |
F8 |
108.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.