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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
BLYP/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4941 |
0.6073 |
0.0000 |
|
0.6918 |
0.3666 |
0.0000 |
| C2 |
-0.4941 |
-0.6073 |
0.0000 |
|
-0.6918 |
-0.3666 |
0.0000 |
| Cl3 |
-0.4941 |
2.1960 |
0.0000 |
|
2.0580 |
-0.9117 |
0.0000 |
| Cl4 |
0.4941 |
-2.1960 |
0.0000 |
|
-2.0580 |
0.9117 |
0.0000 |
| H5 |
1.1317 |
0.6135 |
0.9128 |
|
0.8219 |
0.9907 |
0.9128 |
| H6 |
1.1317 |
0.6135 |
-0.9128 |
|
0.8219 |
0.9907 |
-0.9128 |
| H7 |
-1.1317 |
-0.6135 |
0.9128 |
|
-0.8219 |
-0.9907 |
0.9128 |
| H8 |
-1.1317 |
-0.6135 |
-0.9128 |
|
-0.8219 |
-0.9907 |
-0.9128 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5659 |
1.8710 |
2.8033 |
1.1134 |
1.1134 |
2.2286 |
2.2286 |
| C2 |
1.5659 |
| 2.8033 |
1.8710 |
2.2286 |
2.2286 |
1.1134 |
1.1134 |
| Cl3 |
1.8710 |
2.8033 |
| 4.5018 |
2.4455 |
2.4455 |
3.0221 |
3.0221 |
| Cl4 |
2.8033 |
1.8710 |
4.5018 |
| 3.0221 |
3.0221 |
2.4455 |
2.4455 |
| H5 |
1.1134 |
2.2286 |
2.4455 |
3.0221 |
| 1.8255 |
2.5746 |
3.1561 |
| H6 |
1.1134 |
2.2286 |
2.4455 |
3.0221 |
1.8255 |
| 3.1561 |
2.5746 |
| H7 |
2.2286 |
1.1134 |
3.0221 |
2.4455 |
2.5746 |
3.1561 |
| 1.8255 |
| H8 |
2.2286 |
1.1134 |
3.0221 |
2.4455 |
3.1561 |
2.5746 |
1.8255 |
|
Maximum atom distance is 4.5018Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.981 |
|
C2 |
C1 |
Cl3 |
108.981 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.452 |
|
C1 |
C2 |
H8 |
111.452 |
|
C2 |
C1 |
H5 |
111.452 |
|
C2 |
C1 |
H6 |
111.452 |
|
Cl3 |
C1 |
H5 |
107.320 |
|
Cl3 |
C1 |
H6 |
107.320 |
|
Cl4 |
C2 |
H7 |
107.320 |
|
Cl4 |
C2 |
H8 |
107.320 |
|
H5 |
C1 |
H6 |
110.132 |
|
H7 |
C2 |
H8 |
110.132 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.