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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 CH2ClCCCl (1,3-dichloropropyne)
1A' CS
1910171554
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2 INChIKey=
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2052 |
0.2121 |
0.0000 |
|
-1.2082 |
-0.1947 |
0.0000 |
| C2 |
0.0000 |
0.5331 |
0.0000 |
|
-0.0077 |
-0.5330 |
0.0000 |
| C3 |
-1.4217 |
0.9250 |
0.0000 |
|
1.4082 |
-0.9453 |
0.0000 |
| Cl4 |
2.8133 |
-0.2250 |
0.0000 |
|
-2.8098 |
0.2655 |
0.0000 |
| Cl5 |
-2.5398 |
-0.5412 |
0.0000 |
|
2.5474 |
0.5046 |
0.0000 |
| H6 |
-1.6753 |
1.5027 |
0.8998 |
|
1.6535 |
-1.5266 |
0.8998 |
| H7 |
-1.6753 |
1.5027 |
-0.8998 |
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1.6535 |
-1.5266 |
-0.8998 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2473 |
2.7219 |
1.6664 |
3.8201 |
3.2822 |
3.2822 |
| C2 |
1.2473 |
|
1.4747 |
2.9137 |
2.7577 |
2.1345 |
2.1345 |
| C3 |
2.7219 |
1.4747 |
| 4.3883 |
1.8439 |
1.0989 |
1.0989 |
| Cl4 |
1.6664 |
2.9137 |
4.3883 |
| 5.3625 |
4.8930 |
4.8930 |
| Cl5 |
3.8201 |
2.7577 |
1.8439 |
5.3625 |
| 2.3947 |
2.3947 |
| H6 |
3.2822 |
2.1345 |
1.0989 |
4.8930 |
2.3947 |
| 1.7996 |
| H7 |
3.2822 |
2.1345 |
1.0989 |
4.8930 |
2.3947 |
1.7996 |
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Maximum atom distance is 5.3625Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.502 |
|
C2 |
C1 |
Cl4 |
179.707 |
|
C2 |
C3 |
Cl5 |
111.919 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
111.234 |
|
C2 |
C3 |
H7 |
111.234 |
|
Cl5 |
C3 |
H6 |
106.145 |
|
Cl5 |
C3 |
H7 |
106.145 |
|
H6 |
C3 |
H7 |
109.924 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.