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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
B97D3/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6670 |
0.9545 |
|
0.6670 |
0.9545 |
0.0000 |
| C2 |
0.0000 |
-0.6670 |
0.9545 |
|
-0.6670 |
0.9545 |
0.0000 |
| H3 |
0.0000 |
1.2145 |
1.8901 |
|
1.2145 |
1.8901 |
0.0000 |
| H4 |
0.0000 |
-1.2145 |
1.8901 |
|
-1.2145 |
1.8901 |
0.0000 |
| Cl5 |
0.0000 |
1.6596 |
-0.4481 |
|
1.6596 |
-0.4481 |
0.0000 |
| Cl6 |
0.0000 |
-1.6596 |
-0.4481 |
|
-1.6596 |
-0.4481 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3340 |
1.0840 |
2.1013 |
1.7183 |
2.7167 |
| C2 |
1.3340 |
| 2.1013 |
1.0840 |
2.7167 |
1.7183 |
| H3 |
1.0840 |
2.1013 |
| 2.4291 |
2.3802 |
3.7051 |
| H4 |
2.1013 |
1.0840 |
2.4291 |
| 3.7051 |
2.3802 |
| Cl5 |
1.7183 |
2.7167 |
2.3802 |
3.7051 |
| 3.3193 |
| Cl6 |
2.7167 |
1.7183 |
3.7051 |
2.3802 |
3.3193 |
|
Maximum atom distance is 3.7051Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
123.797 |
|
C2 |
C1 |
Cl5 |
123.797 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
120.278 |
|
C2 |
C1 |
H3 |
120.278 |
|
H3 |
C1 |
Cl5 |
115.925 |
|
H4 |
C2 |
Cl6 |
115.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.