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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=
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6391 |
2.0209 |
0.0000 |
|
-0.9527 |
-1.3338 |
2.0209 |
| C2 |
-0.7339 |
1.2164 |
0.0000 |
|
-0.4266 |
-0.5972 |
1.2164 |
| C3 |
0.3839 |
0.2985 |
0.0000 |
|
0.2232 |
0.3124 |
0.2985 |
| Cl4 |
0.3839 |
-0.7278 |
1.4812 |
|
1.4284 |
-0.5486 |
-0.7278 |
| Cl5 |
0.3839 |
-0.7278 |
-1.4812 |
|
-0.9821 |
1.1734 |
-0.7278 |
| H6 |
-2.4551 |
2.7064 |
0.0000 |
|
-1.4271 |
-1.9978 |
2.7064 |
| H7 |
1.3362 |
0.8233 |
0.0000 |
|
0.7767 |
1.0873 |
0.8233 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2110 |
2.6569 |
3.7205 |
3.7205 |
1.0657 |
3.2073 |
| C2 |
1.2110 |
|
1.4464 |
2.6877 |
2.6877 |
2.2765 |
2.1072 |
| C3 |
2.6569 |
1.4464 |
| 1.8020 |
1.8020 |
3.7226 |
1.0873 |
| Cl4 |
3.7205 |
2.6877 |
1.8020 |
| 2.9624 |
4.6955 |
2.3466 |
| Cl5 |
3.7205 |
2.6877 |
1.8020 |
2.9624 |
| 4.6955 |
2.3466 |
| H6 |
1.0657 |
2.2765 |
3.7226 |
4.6955 |
4.6955 |
| 4.2332 |
| H7 |
3.2073 |
2.1072 |
1.0873 |
2.3466 |
2.3466 |
4.2332 |
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Maximum atom distance is 4.6955Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.760 |
|
C2 |
C3 |
Cl4 |
111.187 |
|
C2 |
C3 |
Cl5 |
111.187 |
|
Cl4 |
C3 |
Cl5 |
110.567 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
178.400 |
|
C2 |
C3 |
H7 |
111.752 |
|
Cl4 |
C3 |
H7 |
105.954 |
|
Cl5 |
C3 |
H7 |
105.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.