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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 CH2ClCH2Cl (Ethane, 1,2-dichloro-)
1Ag C2H
1910171554
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 INChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N
PM3
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4750 |
0.5832 |
0.0000 |
|
0.0107 |
-0.7521 |
0.0000 |
| C2 |
-0.4750 |
-0.5832 |
0.0000 |
|
-0.0107 |
0.7521 |
0.0000 |
| Cl3 |
-0.4750 |
2.0852 |
0.0000 |
|
1.7037 |
-1.2927 |
0.0000 |
| Cl4 |
0.4750 |
-2.0852 |
0.0000 |
|
-1.7037 |
1.2927 |
0.0000 |
| H5 |
1.1305 |
0.5778 |
0.8890 |
|
-0.4950 |
-1.1691 |
0.8890 |
| H6 |
1.1305 |
0.5778 |
-0.8890 |
|
-0.4950 |
-1.1691 |
-0.8890 |
| H7 |
-1.1305 |
-0.5778 |
0.8890 |
|
0.4950 |
1.1691 |
0.8890 |
| H8 |
-1.1305 |
-0.5778 |
-0.8890 |
|
0.4950 |
1.1691 |
-0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5043 |
1.7773 |
2.6684 |
1.1046 |
1.1046 |
2.1716 |
2.1716 |
| C2 |
1.5043 |
| 2.6684 |
1.7773 |
2.1716 |
2.1716 |
1.1046 |
1.1046 |
| Cl3 |
1.7773 |
2.6684 |
| 4.2773 |
2.3749 |
2.3749 |
2.8831 |
2.8831 |
| Cl4 |
2.6684 |
1.7773 |
4.2773 |
| 2.8831 |
2.8831 |
2.3749 |
2.3749 |
| H5 |
1.1046 |
2.1716 |
2.3749 |
2.8831 |
| 1.7781 |
2.5392 |
3.0999 |
| H6 |
1.1046 |
2.1716 |
2.3749 |
2.8831 |
1.7781 |
| 3.0999 |
2.5392 |
| H7 |
2.1716 |
1.1046 |
2.8831 |
2.3749 |
2.5392 |
3.0999 |
| 1.7781 |
| H8 |
2.1716 |
1.1046 |
2.8831 |
2.3749 |
3.0999 |
2.5392 |
1.7781 |
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Maximum atom distance is 4.2773Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.527 |
|
C2 |
C1 |
Cl3 |
108.527 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.779 |
|
C1 |
C2 |
H8 |
111.779 |
|
C2 |
C1 |
H5 |
111.779 |
|
C2 |
C1 |
H6 |
111.779 |
|
Cl3 |
C1 |
H5 |
108.741 |
|
Cl3 |
C1 |
H6 |
108.741 |
|
Cl4 |
C2 |
H7 |
108.741 |
|
Cl4 |
C2 |
H8 |
108.741 |
|
H5 |
C1 |
H6 |
107.194 |
|
H7 |
C2 |
H8 |
107.194 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.