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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 HCCCl (Chloroacetylene)
1Σ C*V
1910171554
InChI=1S/C2HCl/c1-2-3/h1H INChIKey=DIWKDXFZXXCDLF-UHFFFAOYSA-N
B3LYP/aug-cc-pVDZ
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
-1.8297 |
| C2 |
0.0000 |
0.0000 |
-0.6193 |
| Cl3 |
0.0000 |
0.0000 |
1.0348 |
| H4 |
0.0000 |
0.0000 |
-2.8988 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
| C1 |
|
1.2104 |
2.8645 |
1.0691 |
| C2 |
1.2104 |
| 1.6541 |
2.2796 |
| Cl3 |
2.8645 |
1.6541 |
| 3.9337 |
| H4 |
1.0691 |
2.2796 |
3.9337 |
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Maximum atom distance is 3.9337Å
between atoms Cl3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
Cl3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C2 |
C1 |
H4 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.