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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=
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6369 |
2.0171 |
0.0000 |
|
-0.9520 |
-1.3316 |
2.0171 |
| C2 |
-0.7294 |
1.2445 |
0.0000 |
|
-0.4242 |
-0.5934 |
1.2445 |
| C3 |
0.3828 |
0.3336 |
0.0000 |
|
0.2226 |
0.3114 |
0.3336 |
| Cl4 |
0.3828 |
-0.7381 |
1.5098 |
|
1.4508 |
-0.5667 |
-0.7381 |
| Cl5 |
0.3828 |
-0.7381 |
-1.5098 |
|
-1.0055 |
1.1895 |
-0.7381 |
| H6 |
-2.4452 |
2.6931 |
0.0000 |
|
-1.4221 |
-1.9891 |
2.6931 |
| H7 |
1.3310 |
0.8317 |
0.0000 |
|
0.7741 |
1.0827 |
0.8317 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1918 |
2.6293 |
3.7350 |
3.7350 |
1.0537 |
3.1959 |
| C2 |
1.1918 |
|
1.4376 |
2.7290 |
2.7290 |
2.2454 |
2.1014 |
| C3 |
2.6293 |
1.4376 |
| 1.8515 |
1.8515 |
3.6830 |
1.0710 |
| Cl4 |
3.7350 |
2.7290 |
1.8515 |
| 3.0196 |
4.6958 |
2.3755 |
| Cl5 |
3.7350 |
2.7290 |
1.8515 |
3.0196 |
| 4.6958 |
2.3755 |
| H6 |
1.0537 |
2.2454 |
3.6830 |
4.6958 |
4.6958 |
| 4.2100 |
| H7 |
3.1959 |
2.1014 |
1.0710 |
2.3755 |
2.3755 |
4.2100 |
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Maximum atom distance is 4.6958Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.909 |
|
C2 |
C3 |
Cl4 |
111.517 |
|
C2 |
C3 |
Cl5 |
111.517 |
|
Cl4 |
C3 |
Cl5 |
109.259 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.499 |
|
C2 |
C3 |
H7 |
112.972 |
|
Cl4 |
C3 |
H7 |
105.615 |
|
Cl5 |
C3 |
H7 |
105.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.