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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=
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6327 |
2.0048 |
0.0000 |
|
-0.9348 |
-1.3386 |
2.0048 |
| C2 |
-0.7395 |
1.2096 |
0.0000 |
|
-0.4234 |
-0.6063 |
1.2096 |
| C3 |
0.3839 |
0.2871 |
0.0000 |
|
0.2198 |
0.3147 |
0.2871 |
| Cl4 |
0.3839 |
-0.7215 |
1.4637 |
|
1.4198 |
-0.5233 |
-0.7215 |
| Cl5 |
0.3839 |
-0.7215 |
-1.4637 |
|
-0.9803 |
1.1527 |
-0.7215 |
| H6 |
-2.4424 |
2.6925 |
0.0000 |
|
-1.3984 |
-2.0025 |
2.6925 |
| H7 |
1.3206 |
0.8292 |
0.0000 |
|
0.7561 |
1.0827 |
0.8292 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1959 |
2.6490 |
3.6934 |
3.6934 |
1.0624 |
3.1786 |
| C2 |
1.1959 |
|
1.4536 |
2.6708 |
2.6708 |
2.2581 |
2.0949 |
| C3 |
2.6490 |
1.4536 |
| 1.7775 |
1.7775 |
3.7113 |
1.0823 |
| Cl4 |
3.6934 |
2.6708 |
1.7775 |
| 2.9274 |
4.6675 |
2.3291 |
| Cl5 |
3.6934 |
2.6708 |
1.7775 |
2.9274 |
| 4.6675 |
2.3291 |
| H6 |
1.0624 |
2.2581 |
3.7113 |
4.6675 |
4.6675 |
| 4.1990 |
| H7 |
3.1786 |
2.0949 |
1.0823 |
2.3291 |
2.3291 |
4.1990 |
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Maximum atom distance is 4.6675Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.711 |
|
C2 |
C3 |
Cl4 |
111.105 |
|
C2 |
C3 |
Cl5 |
111.105 |
|
Cl4 |
C3 |
Cl5 |
110.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
178.660 |
|
C2 |
C3 |
H7 |
110.547 |
|
Cl4 |
C3 |
H7 |
106.513 |
|
Cl5 |
C3 |
H7 |
106.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.