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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=
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6666 |
2.0245 |
0.0000 |
|
-0.9568 |
-1.3645 |
2.0245 |
| C2 |
-0.7514 |
1.2140 |
0.0000 |
|
-0.4314 |
-0.6152 |
1.2140 |
| C3 |
0.3914 |
0.2933 |
0.0000 |
|
0.2247 |
0.3205 |
0.2933 |
| Cl4 |
0.3914 |
-0.7282 |
1.4791 |
|
1.4357 |
-0.5287 |
-0.7282 |
| Cl5 |
0.3914 |
-0.7282 |
-1.4791 |
|
-0.9863 |
1.1697 |
-0.7282 |
| H6 |
-2.4896 |
2.7207 |
0.0000 |
|
-1.4293 |
-2.0383 |
2.7207 |
| H7 |
1.3407 |
0.8462 |
0.0000 |
|
0.7698 |
1.0977 |
0.8462 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2224 |
2.6893 |
3.7417 |
3.7417 |
1.0780 |
3.2299 |
| C2 |
1.2224 |
|
1.4676 |
2.6955 |
2.6955 |
2.3003 |
2.1242 |
| C3 |
2.6893 |
1.4676 |
| 1.7975 |
1.7975 |
3.7673 |
1.0986 |
| Cl4 |
3.7417 |
2.6955 |
1.7975 |
| 2.9581 |
4.7310 |
2.3596 |
| Cl5 |
3.7417 |
2.6955 |
1.7975 |
2.9581 |
| 4.7310 |
2.3596 |
| H6 |
1.0780 |
2.3003 |
3.7673 |
4.7310 |
4.7310 |
| 4.2644 |
| H7 |
3.2299 |
2.1242 |
1.0986 |
2.3596 |
2.3596 |
4.2644 |
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Maximum atom distance is 4.7310Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.326 |
|
C2 |
C3 |
Cl4 |
110.886 |
|
C2 |
C3 |
Cl5 |
110.886 |
|
Cl4 |
C3 |
Cl5 |
110.739 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
178.701 |
|
C2 |
C3 |
H7 |
110.926 |
|
Cl4 |
C3 |
H7 |
106.620 |
|
Cl5 |
C3 |
H7 |
106.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.