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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
mPW1PW91/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6650 |
0.0000 |
|
0.4944 |
-0.4447 |
0.0000 |
| C2 |
0.0000 |
-0.6650 |
0.0000 |
|
-0.4944 |
0.4447 |
0.0000 |
| H3 |
0.9064 |
1.2690 |
0.0000 |
|
1.5496 |
-0.1747 |
0.0000 |
| H4 |
-0.9064 |
-1.2690 |
0.0000 |
|
-1.5496 |
0.1747 |
0.0000 |
| Cl5 |
-1.4736 |
1.5676 |
0.0000 |
|
0.1802 |
-2.1439 |
0.0000 |
| Cl6 |
1.4736 |
-1.5676 |
0.0000 |
|
-0.1802 |
2.1439 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 |
|
1.3300 |
1.0892 |
2.1358 |
1.7281 |
2.6751 |
| C2 |
1.3300 |
| 2.1358 |
1.0892 |
2.6751 |
1.7281 |
| H3 |
1.0892 |
2.1358 |
| 3.1189 |
2.3986 |
2.8928 |
| H4 |
2.1358 |
1.0892 |
3.1189 |
| 2.8928 |
2.3986 |
| Cl5 |
1.7281 |
2.6751 |
2.3986 |
2.8928 |
| 4.3030 |
| Cl6 |
2.6751 |
1.7281 |
2.8928 |
2.3986 |
4.3030 |
|
Maximum atom distance is 4.3030Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
121.489 |
|
C2 |
C1 |
Cl5 |
121.489 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
123.678 |
|
C2 |
C1 |
H3 |
123.678 |
|
H3 |
C1 |
Cl5 |
114.833 |
|
H4 |
C2 |
Cl6 |
114.833 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.