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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 C2Cl2 (dichloroacetylene)
1Σg C2H
1910171554
InChI=1S/C2Cl2/c3-1-2-4 INChIKey=ZMJOVJSTYLQINE-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is D∞h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6141 |
|
0.0000 |
0.0000 |
0.6141 |
| C2 |
0.0000 |
0.0000 |
-0.6141 |
|
0.0000 |
0.0000 |
-0.6141 |
| Cl3 |
0.0000 |
0.0000 |
2.2676 |
|
0.0000 |
0.0000 |
2.2676 |
| Cl4 |
0.0000 |
0.0000 |
-2.2676 |
|
0.0000 |
0.0000 |
-2.2676 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
| C1 |
|
1.2282 |
1.6535 |
2.8817 |
| C2 |
1.2282 |
| 2.8817 |
1.6535 |
| Cl3 |
1.6535 |
2.8817 |
| 4.5352 |
| Cl4 |
2.8817 |
1.6535 |
4.5352 |
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Maximum atom distance is 4.5352Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
180.000 |
|
C2 |
C1 |
Cl3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.