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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-, (E)-)
1Ag C2H
1910171554
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ INChIKey=KFUSEUYYWQURPO-OWOJBTEDSA-N
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3688 |
0.5598 |
0.0000 |
|
0.6087 |
-0.2808 |
0.0000 |
| C2 |
0.3688 |
-0.5598 |
0.0000 |
|
-0.6087 |
0.2808 |
0.0000 |
| H3 |
-1.4608 |
0.5702 |
0.0000 |
|
0.7826 |
-1.3590 |
0.0000 |
| H4 |
1.4608 |
-0.5702 |
0.0000 |
|
-0.7826 |
1.3590 |
0.0000 |
| Cl5 |
0.3688 |
2.1349 |
0.0000 |
|
2.0556 |
0.6843 |
0.0000 |
| Cl6 |
-0.3688 |
-2.1349 |
0.0000 |
|
-2.0556 |
-0.6843 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3407 |
1.0921 |
2.1504 |
1.7393 |
2.6947 |
| C2 |
1.3407 |
| 2.1504 |
1.0921 |
2.6947 |
1.7393 |
| H3 |
1.0921 |
2.1504 |
| 3.1364 |
2.4074 |
2.9173 |
| H4 |
2.1504 |
1.0921 |
3.1364 |
| 2.9173 |
2.4074 |
| Cl5 |
1.7393 |
2.6947 |
2.4074 |
2.9173 |
| 4.3331 |
| Cl6 |
2.6947 |
1.7393 |
2.9173 |
2.4074 |
4.3331 |
|
Maximum atom distance is 4.3331Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
121.528 |
|
C2 |
C1 |
Cl5 |
121.528 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
123.930 |
|
C2 |
C1 |
H3 |
123.930 |
|
H3 |
C1 |
Cl5 |
114.542 |
|
H4 |
C2 |
Cl6 |
114.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.