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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
MP2=FULL/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7567 |
0.0000 |
|
0.7425 |
-0.1456 |
0.0000 |
| C2 |
0.0000 |
-0.7567 |
0.0000 |
|
-0.7425 |
0.1456 |
0.0000 |
| Cl3 |
-1.6821 |
1.3475 |
0.0000 |
|
0.9986 |
-1.9100 |
0.0000 |
| Cl4 |
1.6821 |
-1.3475 |
0.0000 |
|
-0.9986 |
1.9100 |
0.0000 |
| H5 |
0.4954 |
1.1469 |
0.8887 |
|
1.2208 |
0.2654 |
0.8887 |
| H6 |
0.4954 |
1.1469 |
-0.8887 |
|
1.2208 |
0.2654 |
-0.8887 |
| H7 |
-0.4954 |
-1.1469 |
0.8887 |
|
-1.2208 |
-0.2654 |
0.8887 |
| H8 |
-0.4954 |
-1.1469 |
-0.8887 |
|
-1.2208 |
-0.2654 |
-0.8887 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5133 |
1.7828 |
2.6939 |
1.0897 |
1.0897 |
2.1584 |
2.1584 |
| C2 |
1.5133 |
| 2.6939 |
1.7828 |
2.1584 |
2.1584 |
1.0897 |
1.0897 |
| Cl3 |
1.7828 |
2.6939 |
| 4.3105 |
2.3604 |
2.3604 |
2.9017 |
2.9017 |
| Cl4 |
2.6939 |
1.7828 |
4.3105 |
| 2.9017 |
2.9017 |
2.3604 |
2.3604 |
| H5 |
1.0897 |
2.1584 |
2.3604 |
2.9017 |
| 1.7774 |
2.4987 |
3.0663 |
| H6 |
1.0897 |
2.1584 |
2.3604 |
2.9017 |
1.7774 |
| 3.0663 |
2.4987 |
| H7 |
2.1584 |
1.0897 |
2.9017 |
2.3604 |
2.4987 |
3.0663 |
| 1.7774 |
| H8 |
2.1584 |
1.0897 |
2.9017 |
2.3604 |
3.0663 |
2.4987 |
1.7774 |
|
Maximum atom distance is 4.3105Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.354 |
|
C2 |
C1 |
Cl3 |
109.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.984 |
|
C1 |
C2 |
H8 |
110.984 |
|
C2 |
C1 |
H5 |
110.984 |
|
C2 |
C1 |
H6 |
110.984 |
|
Cl3 |
C1 |
H5 |
108.076 |
|
Cl3 |
C1 |
H6 |
108.076 |
|
Cl4 |
C2 |
H7 |
108.076 |
|
Cl4 |
C2 |
H8 |
108.076 |
|
H5 |
C1 |
H6 |
109.275 |
|
H7 |
C2 |
H8 |
109.275 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.