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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
B3LYP/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7547 |
0.0000 |
|
0.4783 |
-0.5837 |
0.0000 |
| C2 |
0.0000 |
-0.7547 |
0.0000 |
|
-0.4783 |
0.5837 |
0.0000 |
| Cl3 |
-1.8036 |
1.3407 |
0.0000 |
|
2.2448 |
0.1061 |
0.0000 |
| Cl4 |
1.8036 |
-1.3407 |
0.0000 |
|
-2.2448 |
-0.1061 |
0.0000 |
| H5 |
0.4484 |
1.1779 |
0.8964 |
|
0.3997 |
-1.1953 |
0.8964 |
| H6 |
0.4484 |
1.1779 |
-0.8964 |
|
0.3997 |
-1.1953 |
-0.8964 |
| H7 |
-0.4484 |
-1.1779 |
0.8964 |
|
-0.3997 |
1.1953 |
0.8964 |
| H8 |
-0.4484 |
-1.1779 |
-0.8964 |
|
-0.3997 |
1.1953 |
-0.8964 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5093 |
1.8964 |
2.7646 |
1.0880 |
1.0880 |
2.1770 |
2.1770 |
| C2 |
1.5093 |
| 2.7646 |
1.8964 |
2.1770 |
2.1770 |
1.0880 |
1.0880 |
| Cl3 |
1.8964 |
2.7646 |
| 4.4945 |
2.4293 |
2.4293 |
2.9972 |
2.9972 |
| Cl4 |
2.7646 |
1.8964 |
4.4945 |
| 2.9972 |
2.9972 |
2.4293 |
2.4293 |
| H5 |
1.0880 |
2.1770 |
2.4293 |
2.9972 |
| 1.7928 |
2.5207 |
3.0932 |
| H6 |
1.0880 |
2.1770 |
2.4293 |
2.9972 |
1.7928 |
| 3.0932 |
2.5207 |
| H7 |
2.1770 |
1.0880 |
2.9972 |
2.4293 |
2.5207 |
3.0932 |
| 1.7928 |
| H8 |
2.1770 |
1.0880 |
2.9972 |
2.4293 |
3.0932 |
2.5207 |
1.7928 |
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Maximum atom distance is 4.4945Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
107.999 |
|
C2 |
C1 |
Cl3 |
107.999 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.890 |
|
C1 |
C2 |
H8 |
112.890 |
|
C2 |
C1 |
H5 |
112.890 |
|
C2 |
C1 |
H6 |
112.890 |
|
Cl3 |
C1 |
H5 |
105.771 |
|
Cl3 |
C1 |
H6 |
105.771 |
|
Cl4 |
C2 |
H7 |
105.771 |
|
Cl4 |
C2 |
H8 |
105.771 |
|
H5 |
C1 |
H6 |
110.957 |
|
H7 |
C2 |
H8 |
110.957 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.