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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
HF/CEP-121G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7619 |
0.0000 |
|
0.4753 |
-0.5955 |
0.0000 |
| C2 |
0.0000 |
-0.7619 |
0.0000 |
|
-0.4753 |
0.5955 |
0.0000 |
| Cl3 |
-1.7053 |
1.3488 |
0.0000 |
|
2.1742 |
0.0097 |
0.0000 |
| Cl4 |
1.7053 |
-1.3488 |
0.0000 |
|
-2.1742 |
-0.0097 |
0.0000 |
| H5 |
0.4757 |
1.1583 |
0.8837 |
|
0.3508 |
-1.2020 |
0.8837 |
| H6 |
0.4757 |
1.1583 |
-0.8837 |
|
0.3508 |
-1.2020 |
-0.8837 |
| H7 |
-0.4757 |
-1.1583 |
0.8837 |
|
-0.3508 |
1.2020 |
0.8837 |
| H8 |
-0.4757 |
-1.1583 |
-0.8837 |
|
-0.3508 |
1.2020 |
-0.8837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5237 |
1.8035 |
2.7135 |
1.0791 |
1.0791 |
2.1666 |
2.1666 |
| C2 |
1.5237 |
| 2.7135 |
1.8035 |
2.1666 |
2.1666 |
1.0791 |
1.0791 |
| Cl3 |
1.8035 |
2.7135 |
| 4.3485 |
2.3609 |
2.3609 |
2.9289 |
2.9289 |
| Cl4 |
2.7135 |
1.8035 |
4.3485 |
| 2.9289 |
2.9289 |
2.3609 |
2.3609 |
| H5 |
1.0791 |
2.1666 |
2.3609 |
2.9289 |
| 1.7675 |
2.5044 |
3.0652 |
| H6 |
1.0791 |
2.1666 |
2.3609 |
2.9289 |
1.7675 |
| 3.0652 |
2.5044 |
| H7 |
2.1666 |
1.0791 |
2.9289 |
2.3609 |
2.5044 |
3.0652 |
| 1.7675 |
| H8 |
2.1666 |
1.0791 |
2.9289 |
2.3609 |
3.0652 |
2.5044 |
1.7675 |
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Maximum atom distance is 4.3485Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.991 |
|
C2 |
C1 |
Cl3 |
108.991 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.555 |
|
C1 |
C2 |
H8 |
111.555 |
|
C2 |
C1 |
H5 |
111.555 |
|
C2 |
C1 |
H6 |
111.555 |
|
Cl3 |
C1 |
H5 |
107.293 |
|
Cl3 |
C1 |
H6 |
107.293 |
|
Cl4 |
C2 |
H7 |
107.293 |
|
Cl4 |
C2 |
H8 |
107.293 |
|
H5 |
C1 |
H6 |
109.963 |
|
H7 |
C2 |
H8 |
109.963 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.