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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=
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6630 |
2.0182 |
0.0000 |
|
-0.9570 |
-1.3600 |
2.0182 |
| C2 |
-0.7493 |
1.2373 |
0.0000 |
|
-0.4312 |
-0.6127 |
1.2373 |
| C3 |
0.3905 |
0.3532 |
0.0000 |
|
0.2247 |
0.3193 |
0.3532 |
| Cl4 |
0.3905 |
-0.7415 |
1.5278 |
|
1.4741 |
-0.5599 |
-0.7415 |
| Cl5 |
0.3905 |
-0.7415 |
-1.5278 |
|
-1.0247 |
1.1985 |
-0.7415 |
| H6 |
-2.4862 |
2.6890 |
0.0000 |
|
-1.4308 |
-2.0332 |
2.6890 |
| H7 |
1.3406 |
0.8699 |
0.0000 |
|
0.7715 |
1.0963 |
0.8699 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2019 |
2.6436 |
3.7638 |
3.7638 |
1.0619 |
3.2156 |
| C2 |
1.2019 |
|
1.4425 |
2.7475 |
2.7475 |
2.2637 |
2.1219 |
| C3 |
2.6436 |
1.4425 |
| 1.8795 |
1.8795 |
3.7055 |
1.0815 |
| Cl4 |
3.7638 |
2.7475 |
1.8795 |
| 3.0555 |
4.7305 |
2.4152 |
| Cl5 |
3.7638 |
2.7475 |
1.8795 |
3.0555 |
| 4.7305 |
2.4152 |
| H6 |
1.0619 |
2.2637 |
3.7055 |
4.7305 |
4.7305 |
| 4.2371 |
| H7 |
3.2156 |
2.1219 |
1.0815 |
2.4152 |
2.4152 |
4.2371 |
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Maximum atom distance is 4.7305Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.288 |
|
C2 |
C3 |
Cl4 |
110.916 |
|
C2 |
C3 |
Cl5 |
110.916 |
|
Cl4 |
C3 |
Cl5 |
108.755 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
178.661 |
|
C2 |
C3 |
H7 |
113.660 |
|
Cl4 |
C3 |
H7 |
106.156 |
|
Cl5 |
C3 |
H7 |
106.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.