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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 CH3CHCl2 (Ethane, 1,1-dichloro-)
1A' CS
1910171554
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 INChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2121 |
0.4954 |
0.0000 |
|
0.0000 |
0.3315 |
0.4249 |
| C2 |
-0.9752 |
1.4408 |
0.0000 |
|
0.0000 |
1.7325 |
-0.1586 |
| H3 |
1.1594 |
1.0356 |
0.0000 |
|
0.0000 |
0.3474 |
1.5152 |
| Cl4 |
0.2121 |
-0.5199 |
1.4703 |
|
1.4703 |
-0.5578 |
-0.0652 |
| Cl5 |
0.2121 |
-0.5199 |
-1.4703 |
|
-1.4703 |
-0.5578 |
-0.0652 |
| H6 |
-1.9118 |
0.8750 |
0.0000 |
|
0.0000 |
1.6891 |
-1.2521 |
| H7 |
-0.9412 |
2.0751 |
0.8924 |
|
0.8924 |
2.2717 |
0.1772 |
| H8 |
-0.9412 |
2.0751 |
-0.8924 |
|
-0.8924 |
2.2717 |
0.1772 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5177 |
1.0904 |
1.7868 |
1.7868 |
2.1577 |
2.1499 |
2.1499 |
| C2 |
1.5177 |
| 2.1726 |
2.7232 |
2.7232 |
1.0943 |
1.0954 |
1.0954 |
| H3 |
1.0904 |
2.1726 |
| 2.3406 |
2.3406 |
3.0754 |
2.5079 |
2.5079 |
| Cl4 |
1.7868 |
2.7232 |
2.3406 |
| 2.9406 |
2.9358 |
2.8980 |
3.6942 |
| Cl5 |
1.7868 |
2.7232 |
2.3406 |
2.9406 |
| 2.9358 |
3.6942 |
2.8980 |
| H6 |
2.1577 |
1.0943 |
3.0754 |
2.9358 |
2.9358 |
| 1.7829 |
1.7829 |
| H7 |
2.1499 |
1.0954 |
2.5079 |
2.8980 |
3.6942 |
1.7829 |
| 1.7849 |
| H8 |
2.1499 |
1.0954 |
2.5079 |
3.6942 |
2.8980 |
1.7829 |
1.7849 |
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Maximum atom distance is 3.6942Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.730 |
|
C2 |
C1 |
Cl5 |
110.730 |
|
Cl4 |
C1 |
Cl5 |
110.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.341 |
|
C1 |
C2 |
H7 |
109.661 |
|
C1 |
C2 |
H8 |
109.661 |
|
C2 |
C1 |
H3 |
111.779 |
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H3 |
C1 |
Cl4 |
106.349 |
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H3 |
C1 |
Cl5 |
106.349 |
|
H6 |
C2 |
H7 |
109.020 |
|
H6 |
C2 |
H8 |
109.020 |
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H7 |
C2 |
H8 |
109.113 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.