|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)
1A1 C2V
1910171554
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- INChIKey=KFUSEUYYWQURPO-UPHRSURJSA-N
PBEPBE/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6646 |
1.0334 |
|
1.0334 |
0.0000 |
0.6646 |
| C2 |
0.0000 |
-0.6646 |
1.0334 |
|
1.0334 |
0.0000 |
-0.6646 |
| H3 |
0.0000 |
1.2623 |
1.9436 |
|
1.9436 |
0.0000 |
1.2623 |
| H4 |
0.0000 |
-1.2623 |
1.9436 |
|
1.9436 |
0.0000 |
-1.2623 |
| Cl5 |
0.0000 |
1.6595 |
-0.4791 |
|
-0.4791 |
0.0000 |
1.6595 |
| Cl6 |
0.0000 |
-1.6595 |
-0.4791 |
|
-0.4791 |
0.0000 |
-1.6595 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3291 |
1.0889 |
2.1310 |
1.8104 |
2.7729 |
| C2 |
1.3291 |
| 2.1310 |
1.0889 |
2.7729 |
1.8104 |
| H3 |
1.0889 |
2.1310 |
| 2.5246 |
2.4550 |
3.7956 |
| H4 |
2.1310 |
1.0889 |
2.5246 |
| 3.7956 |
2.4550 |
| Cl5 |
1.8104 |
2.7729 |
2.4550 |
3.7956 |
| 3.3190 |
| Cl6 |
2.7729 |
1.8104 |
3.7956 |
2.4550 |
3.3190 |
|
Maximum atom distance is 3.7956Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
123.339 |
|
C2 |
C1 |
Cl5 |
123.339 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
123.294 |
|
C2 |
C1 |
H3 |
123.294 |
|
H3 |
C1 |
Cl5 |
113.367 |
|
H4 |
C2 |
Cl6 |
113.367 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.