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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
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2105 |
0.5055 |
0.0000 |
|
0.2411 |
0.4443 |
0.2105 |
| C2 |
-0.9694 |
1.4518 |
0.0000 |
|
0.6925 |
1.2760 |
-0.9694 |
| H3 |
1.1751 |
1.0231 |
0.0000 |
|
0.4880 |
0.8992 |
1.1751 |
| Cl4 |
0.2105 |
-0.5247 |
1.4872 |
|
1.0568 |
-1.1706 |
0.2105 |
| Cl5 |
0.2105 |
-0.5247 |
-1.4872 |
|
-1.5574 |
0.2482 |
0.2105 |
| H6 |
-1.9153 |
0.8937 |
0.0000 |
|
0.4263 |
0.7855 |
-1.9153 |
| H7 |
-0.9314 |
2.0900 |
0.8950 |
|
1.7836 |
1.4100 |
-0.9314 |
| H8 |
-0.9314 |
2.0900 |
-0.8950 |
|
0.2103 |
2.2638 |
-0.9314 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5125 |
1.0947 |
1.8092 |
1.8092 |
2.1609 |
2.1484 |
2.1484 |
| C2 |
1.5125 |
| 2.1870 |
2.7405 |
2.7405 |
1.0983 |
1.0999 |
1.0999 |
| H3 |
1.0947 |
2.1870 |
| 2.3533 |
2.3533 |
3.0931 |
2.5253 |
2.5253 |
| Cl4 |
1.8092 |
2.7405 |
2.3533 |
| 2.9743 |
2.9568 |
2.9140 |
3.7169 |
| Cl5 |
1.8092 |
2.7405 |
2.3533 |
2.9743 |
| 2.9568 |
3.7169 |
2.9140 |
| H6 |
2.1609 |
1.0983 |
3.0931 |
2.9568 |
2.9568 |
| 1.7889 |
1.7889 |
| H7 |
2.1484 |
1.0999 |
2.5253 |
2.9140 |
3.7169 |
1.7889 |
| 1.7901 |
| H8 |
2.1484 |
1.0999 |
2.5253 |
3.7169 |
2.9140 |
1.7889 |
1.7901 |
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Maximum atom distance is 3.7169Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.872 |
|
C2 |
C1 |
Cl5 |
110.872 |
|
Cl4 |
C1 |
Cl5 |
110.575 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.727 |
|
C1 |
C2 |
H7 |
109.638 |
|
C1 |
C2 |
H8 |
109.638 |
|
C2 |
C1 |
H3 |
113.053 |
|
H3 |
C1 |
Cl4 |
105.619 |
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H3 |
C1 |
Cl5 |
105.619 |
|
H6 |
C2 |
H7 |
108.940 |
|
H6 |
C2 |
H8 |
108.940 |
|
H7 |
C2 |
H8 |
108.924 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.