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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=
PBEPBEultrafine/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1797 |
0.2266 |
0.0000 |
|
-1.1868 |
-0.1856 |
0.0000 |
| C2 |
0.0000 |
0.5242 |
0.0000 |
|
-0.0182 |
-0.5239 |
0.0000 |
| C3 |
-1.3970 |
0.8835 |
0.0000 |
|
1.3656 |
-0.9314 |
0.0000 |
| Cl4 |
2.7657 |
-0.1711 |
0.0000 |
|
-2.7581 |
0.2668 |
0.0000 |
| Cl5 |
-2.4923 |
-0.5778 |
0.0000 |
|
2.5108 |
0.4912 |
0.0000 |
| H6 |
-1.6716 |
1.4629 |
0.8946 |
|
1.6199 |
-1.5199 |
0.8946 |
| H7 |
-1.6716 |
1.4629 |
-0.8946 |
|
1.6199 |
-1.5199 |
-0.8946 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2167 |
2.6592 |
1.6351 |
3.7591 |
3.2340 |
3.2340 |
| C2 |
1.2167 |
|
1.4425 |
2.8517 |
2.7251 |
2.1156 |
2.1156 |
| C3 |
2.6592 |
1.4425 |
| 4.2942 |
1.8262 |
1.1006 |
1.1006 |
| Cl4 |
1.6351 |
2.8517 |
4.2942 |
| 5.2737 |
4.8124 |
4.8124 |
| Cl5 |
3.7591 |
2.7251 |
1.8262 |
5.2737 |
| 2.3745 |
2.3745 |
| H6 |
3.2340 |
2.1156 |
1.1006 |
4.8124 |
2.3745 |
| 1.7892 |
| H7 |
3.2340 |
2.1156 |
1.1006 |
4.8124 |
2.3745 |
1.7892 |
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Maximum atom distance is 5.2737Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.735 |
|
C2 |
C1 |
Cl4 |
179.917 |
|
C2 |
C3 |
Cl5 |
112.428 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
111.883 |
|
C2 |
C3 |
H7 |
111.883 |
|
Cl5 |
C3 |
H6 |
105.760 |
|
Cl5 |
C3 |
H7 |
105.760 |
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H6 |
C3 |
H7 |
108.744 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.