|
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-, (E)-)
1Ag C2H
1910171554
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ INChIKey=KFUSEUYYWQURPO-OWOJBTEDSA-N
wB97X-D/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3720 |
0.5457 |
0.0000 |
|
0.5969 |
-0.2825 |
0.0000 |
| C2 |
0.3720 |
-0.5457 |
0.0000 |
|
-0.5969 |
0.2825 |
0.0000 |
| H3 |
-1.4461 |
0.5207 |
0.0000 |
|
0.7394 |
-1.3474 |
0.0000 |
| H4 |
1.4461 |
-0.5207 |
0.0000 |
|
-0.7394 |
1.3474 |
0.0000 |
| Cl5 |
0.3720 |
2.1068 |
0.0000 |
|
2.0232 |
0.6953 |
0.0000 |
| Cl6 |
-0.3720 |
-2.1068 |
0.0000 |
|
-2.0232 |
-0.6953 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3208 |
1.0744 |
2.1077 |
1.7293 |
2.6525 |
| C2 |
1.3208 |
| 2.1077 |
1.0744 |
2.6525 |
1.7293 |
| H3 |
1.0744 |
2.1077 |
| 3.0739 |
2.4127 |
2.8386 |
| H4 |
2.1077 |
1.0744 |
3.0739 |
| 2.8386 |
2.4127 |
| Cl5 |
1.7293 |
2.6525 |
2.4127 |
2.8386 |
| 4.2787 |
| Cl6 |
2.6525 |
1.7293 |
2.8386 |
2.4127 |
4.2787 |
|
Maximum atom distance is 4.2787Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
120.240 |
|
C2 |
C1 |
Cl5 |
120.240 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
122.946 |
|
C2 |
C1 |
H3 |
122.946 |
|
H3 |
C1 |
Cl5 |
116.814 |
|
H4 |
C2 |
Cl6 |
116.814 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.