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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 CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)
1A1 C2V
1910171554
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- INChIKey=KFUSEUYYWQURPO-UPHRSURJSA-N
B3LYP/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6692 |
0.6689 |
|
0.6689 |
0.0000 |
0.6692 |
| C2 |
0.0000 |
-0.6692 |
0.6689 |
|
0.6689 |
0.0000 |
-0.6692 |
| H3 |
0.0000 |
1.2424 |
1.5889 |
|
1.5889 |
0.0000 |
1.2424 |
| H4 |
0.0000 |
-1.2424 |
1.5889 |
|
1.5889 |
0.0000 |
-1.2424 |
| Cl5 |
0.0000 |
1.7024 |
-0.8004 |
|
-0.8004 |
0.0000 |
1.7024 |
| Cl6 |
0.0000 |
-1.7024 |
-0.8004 |
|
-0.8004 |
0.0000 |
-1.7024 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3384 |
1.0839 |
2.1214 |
1.7962 |
2.7899 |
| C2 |
1.3384 |
| 2.1214 |
1.0839 |
2.7899 |
1.7962 |
| H3 |
1.0839 |
2.1214 |
| 2.4848 |
2.4331 |
3.7921 |
| H4 |
2.1214 |
1.0839 |
2.4848 |
| 3.7921 |
2.4331 |
| Cl5 |
1.7962 |
2.7899 |
2.4331 |
3.7921 |
| 3.4048 |
| Cl6 |
2.7899 |
1.7962 |
3.7921 |
2.4331 |
3.4048 |
|
Maximum atom distance is 3.7921Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
125.114 |
|
C2 |
C1 |
Cl5 |
125.114 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
121.925 |
|
C2 |
C1 |
H3 |
121.925 |
|
H3 |
C1 |
Cl5 |
112.961 |
|
H4 |
C2 |
Cl6 |
112.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.