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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
B3LYPultrafine/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4766 |
0.5861 |
0.0000 |
|
0.6672 |
0.3542 |
0.0000 |
| C2 |
-0.4766 |
-0.5861 |
0.0000 |
|
-0.6672 |
-0.3542 |
0.0000 |
| Cl3 |
-0.4766 |
2.1274 |
0.0000 |
|
1.9951 |
-0.8790 |
0.0000 |
| Cl4 |
0.4766 |
-2.1274 |
0.0000 |
|
-1.9951 |
0.8790 |
0.0000 |
| H5 |
1.1001 |
0.5978 |
0.8880 |
|
0.7992 |
0.9637 |
0.8880 |
| H6 |
1.1001 |
0.5978 |
-0.8880 |
|
0.7992 |
0.9637 |
-0.8880 |
| H7 |
-1.1001 |
-0.5978 |
0.8880 |
|
-0.7992 |
-0.9637 |
0.8880 |
| H8 |
-1.1001 |
-0.5978 |
-0.8880 |
|
-0.7992 |
-0.9637 |
-0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5107 |
1.8122 |
2.7135 |
1.0851 |
1.0851 |
2.1624 |
2.1624 |
| C2 |
1.5107 |
| 2.7135 |
1.8122 |
2.1624 |
2.1624 |
1.0851 |
1.0851 |
| Cl3 |
1.8122 |
2.7135 |
| 4.3603 |
2.3694 |
2.3694 |
2.9333 |
2.9333 |
| Cl4 |
2.7135 |
1.8122 |
4.3603 |
| 2.9333 |
2.9333 |
2.3694 |
2.3694 |
| H5 |
1.0851 |
2.1624 |
2.3694 |
2.9333 |
| 1.7760 |
2.5041 |
3.0699 |
| H6 |
1.0851 |
2.1624 |
2.3694 |
2.9333 |
1.7760 |
| 3.0699 |
2.5041 |
| H7 |
2.1624 |
1.0851 |
2.9333 |
2.3694 |
2.5041 |
3.0699 |
| 1.7760 |
| H8 |
2.1624 |
1.0851 |
2.9333 |
2.3694 |
3.0699 |
2.5041 |
1.7760 |
|
Maximum atom distance is 4.3603Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.154 |
|
C2 |
C1 |
Cl3 |
109.154 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.772 |
|
C1 |
C2 |
H8 |
111.772 |
|
C2 |
C1 |
H5 |
111.772 |
|
C2 |
C1 |
H6 |
111.772 |
|
Cl3 |
C1 |
H5 |
107.040 |
|
Cl3 |
C1 |
H6 |
107.040 |
|
Cl4 |
C2 |
H7 |
107.040 |
|
Cl4 |
C2 |
H8 |
107.040 |
|
H5 |
C1 |
H6 |
109.837 |
|
H7 |
C2 |
H8 |
109.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.