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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/SDD
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6182 |
| C2 |
0.0000 |
0.0000 |
-0.6182 |
| Cl3 |
0.0000 |
0.0000 |
2.3528 |
| Cl4 |
0.0000 |
0.0000 |
-2.3528 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
| C1 |
|
1.2363 |
1.7347 |
2.9710 |
| C2 |
1.2363 |
| 2.9710 |
1.7347 |
| Cl3 |
1.7347 |
2.9710 |
| 4.7056 |
| Cl4 |
2.9710 |
1.7347 |
4.7056 |
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Maximum atom distance is 4.7056Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
Cl4 |
180.000 |
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C2 |
C1 |
Cl3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.