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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=
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6309 |
2.0052 |
0.0000 |
|
-0.9384 |
-1.3338 |
2.0052 |
| C2 |
-0.7403 |
1.2207 |
0.0000 |
|
-0.4260 |
-0.6054 |
1.2207 |
| C3 |
0.3835 |
0.2900 |
0.0000 |
|
0.2207 |
0.3137 |
0.2900 |
| Cl4 |
0.3835 |
-0.7240 |
1.4661 |
|
1.4197 |
-0.5300 |
-0.7240 |
| Cl5 |
0.3835 |
-0.7240 |
-1.4661 |
|
-0.9783 |
1.1573 |
-0.7240 |
| H6 |
-2.4337 |
2.6972 |
0.0000 |
|
-1.4004 |
-1.9904 |
2.6972 |
| H7 |
1.3197 |
0.8237 |
0.0000 |
|
0.7594 |
1.0793 |
0.8237 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1869 |
2.6457 |
3.6954 |
3.6954 |
1.0599 |
3.1784 |
| C2 |
1.1869 |
|
1.4591 |
2.6822 |
2.6822 |
2.2468 |
2.0979 |
| C3 |
2.6457 |
1.4591 |
| 1.7826 |
1.7826 |
3.7056 |
1.0776 |
| Cl4 |
3.6954 |
2.6822 |
1.7826 |
| 2.9321 |
4.6681 |
2.3283 |
| Cl5 |
3.6954 |
2.6822 |
1.7826 |
2.9321 |
| 4.6681 |
2.3283 |
| H6 |
1.0599 |
2.2468 |
3.7056 |
4.6681 |
4.6681 |
| 4.1950 |
| H7 |
3.1784 |
2.0979 |
1.0776 |
2.3283 |
2.3283 |
4.1950 |
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Maximum atom distance is 4.6681Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.251 |
|
C2 |
C3 |
Cl4 |
111.274 |
|
C2 |
C3 |
Cl5 |
111.274 |
|
Cl4 |
C3 |
Cl5 |
110.659 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.382 |
|
C2 |
C3 |
H7 |
110.687 |
|
Cl4 |
C3 |
H7 |
106.362 |
|
Cl5 |
C3 |
H7 |
106.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.