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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=
B3LYP/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6393 |
1.9946 |
0.0000 |
|
-0.9324 |
-1.3482 |
1.9946 |
| C2 |
-0.7305 |
1.2160 |
0.0000 |
|
-0.4155 |
-0.6008 |
1.2160 |
| C3 |
0.3834 |
0.3040 |
0.0000 |
|
0.2181 |
0.3153 |
0.3040 |
| Cl4 |
0.3834 |
-0.7233 |
1.4838 |
|
1.4384 |
-0.5287 |
-0.7233 |
| Cl5 |
0.3834 |
-0.7233 |
-1.4838 |
|
-1.0023 |
1.1593 |
-0.7233 |
| H6 |
-2.4494 |
2.6804 |
0.0000 |
|
-1.3933 |
-2.0146 |
2.6804 |
| H7 |
1.3338 |
0.8232 |
0.0000 |
|
0.7587 |
1.0970 |
0.8232 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1967 |
2.6361 |
3.6986 |
3.6986 |
1.0614 |
3.1955 |
| C2 |
1.1967 |
|
1.4396 |
2.6839 |
2.6839 |
2.2581 |
2.1013 |
| C3 |
2.6361 |
1.4396 |
| 1.8047 |
1.8047 |
3.6976 |
1.0831 |
| Cl4 |
3.6986 |
2.6839 |
1.8047 |
| 2.9676 |
4.6702 |
2.3445 |
| Cl5 |
3.6986 |
2.6839 |
1.8047 |
2.9676 |
| 4.6702 |
2.3445 |
| H6 |
1.0614 |
2.2581 |
3.6976 |
4.6702 |
4.6702 |
| 4.2145 |
| H7 |
3.1955 |
2.1013 |
1.0831 |
2.3445 |
2.3445 |
4.2145 |
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Maximum atom distance is 4.6702Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.726 |
|
C2 |
C3 |
Cl4 |
111.139 |
|
C2 |
C3 |
Cl5 |
111.139 |
|
Cl4 |
C3 |
Cl5 |
110.609 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.660 |
|
C2 |
C3 |
H7 |
112.039 |
|
Cl4 |
C3 |
H7 |
105.837 |
|
Cl5 |
C3 |
H7 |
105.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.