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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 CHCl2CCH (3,3-dichloropropyne)
1A' CS
1910171554
InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H INChIKey=
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7178 |
2.0186 |
0.0000 |
|
-1.0149 |
-1.3859 |
2.0186 |
| C2 |
-0.7647 |
1.2519 |
0.0000 |
|
-0.4518 |
-0.6169 |
1.2519 |
| C3 |
0.4020 |
0.3143 |
0.0000 |
|
0.2375 |
0.3244 |
0.3143 |
| Cl4 |
0.4020 |
-0.7376 |
1.5165 |
|
1.4610 |
-0.5716 |
-0.7376 |
| Cl5 |
0.4020 |
-0.7376 |
-1.5165 |
|
-0.9860 |
1.2203 |
-0.7376 |
| H6 |
-2.5580 |
2.7016 |
0.0000 |
|
-1.5113 |
-2.0638 |
2.7016 |
| H7 |
1.3712 |
0.8677 |
0.0000 |
|
0.8101 |
1.1063 |
0.8677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2232 |
2.7200 |
3.7934 |
3.7934 |
1.0828 |
3.2964 |
| C2 |
1.2232 |
|
1.4968 |
2.7602 |
2.7602 |
2.3060 |
2.1701 |
| C3 |
2.7200 |
1.4968 |
| 1.8456 |
1.8456 |
3.8028 |
1.1160 |
| Cl4 |
3.7934 |
2.7602 |
1.8456 |
| 3.0329 |
4.7843 |
2.4116 |
| Cl5 |
3.7934 |
2.7602 |
1.8456 |
3.0329 |
| 4.7843 |
2.4116 |
| H6 |
1.0828 |
2.3060 |
3.8028 |
4.7843 |
4.7843 |
| 4.3361 |
| H7 |
3.2964 |
2.1701 |
1.1160 |
2.4116 |
2.4116 |
4.3361 |
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Maximum atom distance is 4.7843Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.974 |
|
C2 |
C3 |
Cl4 |
110.918 |
|
C2 |
C3 |
Cl5 |
110.918 |
|
Cl4 |
C3 |
Cl5 |
110.507 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.705 |
|
C2 |
C3 |
H7 |
111.487 |
|
Cl4 |
C3 |
H7 |
106.416 |
|
Cl5 |
C3 |
H7 |
106.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.