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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 CHClCCl2 (Trichloroethylene)
1A' CS
1910171554
InChI=1S/C2HCl3/c3-1-2(4)5/h1H INChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0713 |
-0.3627 |
0.0000 |
|
-0.4271 |
-1.0473 |
0.0000 |
| C2 |
0.0000 |
0.4427 |
0.0000 |
|
0.4419 |
-0.0269 |
0.0000 |
| H3 |
-2.0852 |
0.0163 |
0.0000 |
|
-0.1105 |
-2.0823 |
0.0000 |
| Cl4 |
-0.9770 |
-2.1577 |
0.0000 |
|
-2.2131 |
-0.8441 |
0.0000 |
| Cl5 |
-0.2250 |
2.2358 |
0.0000 |
|
2.2180 |
-0.3605 |
0.0000 |
| Cl6 |
1.7028 |
-0.1073 |
0.0000 |
|
-0.0037 |
1.7062 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
Cl6 |
| C1 |
|
1.3403 |
1.0824 |
1.7975 |
2.7328 |
2.7858 |
| C2 |
1.3403 |
| 2.1283 |
2.7779 |
1.8071 |
1.7894 |
| H3 |
1.0824 |
2.1283 |
| 2.4401 |
2.8960 |
3.7900 |
| Cl4 |
1.7975 |
2.7779 |
2.4401 |
| 4.4574 |
3.3742 |
| Cl5 |
2.7328 |
1.8071 |
2.8960 |
4.4574 |
| 3.0342 |
| Cl6 |
2.7858 |
1.7894 |
3.7900 |
3.3742 |
3.0342 |
|
Maximum atom distance is 4.4574Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl5 |
119.784 |
|
C1 |
C2 |
Cl6 |
125.161 |
|
C2 |
C1 |
Cl4 |
123.929 |
|
Cl5 |
C2 |
Cl6 |
115.055 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
122.569 |
|
H3 |
C1 |
Cl4 |
113.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.