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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1838 |
0.2194 |
0.0000 |
|
-1.1912 |
-0.1747 |
0.0000 |
| C2 |
0.0000 |
0.5337 |
0.0000 |
|
-0.0201 |
-0.5333 |
0.0000 |
| C3 |
-1.3985 |
0.9061 |
0.0000 |
|
1.3634 |
-0.9581 |
0.0000 |
| Cl4 |
2.7782 |
-0.2032 |
0.0000 |
|
-2.7685 |
0.3077 |
0.0000 |
| Cl5 |
-2.5064 |
-0.5571 |
0.0000 |
|
2.5256 |
0.4623 |
0.0000 |
| H6 |
-1.6655 |
1.4854 |
0.9013 |
|
1.6085 |
-1.5470 |
0.9013 |
| H7 |
-1.6655 |
1.4854 |
-0.9013 |
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1.6085 |
-1.5470 |
-0.9013 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2248 |
2.6721 |
1.6494 |
3.7711 |
3.2456 |
3.2456 |
| C2 |
1.2248 |
|
1.4472 |
2.8742 |
2.7335 |
2.1195 |
2.1195 |
| C3 |
2.6721 |
1.4472 |
| 4.3215 |
1.8353 |
1.1042 |
1.1042 |
| Cl4 |
1.6494 |
2.8742 |
4.3215 |
| 5.2964 |
4.8384 |
4.8384 |
| Cl5 |
3.7711 |
2.7335 |
1.8353 |
5.2964 |
| 2.3856 |
2.3856 |
| H6 |
3.2456 |
2.1195 |
1.1042 |
4.8384 |
2.3856 |
| 1.8026 |
| H7 |
3.2456 |
2.1195 |
1.1042 |
4.8384 |
2.3856 |
1.8026 |
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Maximum atom distance is 5.2964Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.956 |
|
C2 |
C1 |
Cl4 |
179.977 |
|
C2 |
C3 |
Cl5 |
112.222 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
111.637 |
|
C2 |
C3 |
H7 |
111.637 |
|
Cl5 |
C3 |
H6 |
105.799 |
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Cl5 |
C3 |
H7 |
105.799 |
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H6 |
C3 |
H7 |
109.419 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.