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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-)
1A C2
1910171554
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 INChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N
CCSD=FULL/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2979 |
0.6938 |
0.8941 |
|
0.6469 |
0.8941 |
0.3893 |
| C2 |
-0.2979 |
-0.6938 |
0.8941 |
|
-0.6469 |
0.8941 |
-0.3893 |
| Cl3 |
-0.2979 |
1.6966 |
-0.4705 |
|
1.7213 |
-0.4705 |
-0.0649 |
| Cl4 |
0.2979 |
-1.6966 |
-0.4705 |
|
-1.7213 |
-0.4705 |
0.0649 |
| H5 |
0.0106 |
1.2022 |
1.8120 |
|
1.1896 |
1.8120 |
0.1736 |
| H6 |
1.3806 |
0.6533 |
0.8221 |
|
0.4599 |
0.8221 |
1.4565 |
| H7 |
-0.0106 |
-1.2022 |
1.8120 |
|
-1.1896 |
1.8120 |
-0.1736 |
| H8 |
-1.3806 |
-0.6533 |
0.8221 |
|
-0.4599 |
0.8221 |
-1.4565 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5101 |
1.7952 |
2.7524 |
1.0879 |
1.0859 |
2.1289 |
2.1534 |
| C2 |
1.5101 |
| 2.7524 |
1.7952 |
2.1289 |
2.1534 |
1.0879 |
1.0859 |
| Cl3 |
1.7952 |
2.7524 |
| 3.4451 |
2.3557 |
2.3615 |
3.7007 |
2.8923 |
| Cl4 |
2.7524 |
1.7952 |
3.4451 |
| 3.7007 |
2.8923 |
2.3557 |
2.3615 |
| H5 |
1.0879 |
2.1289 |
2.3557 |
3.7007 |
| 1.7771 |
2.4044 |
2.5216 |
| H6 |
1.0859 |
2.1534 |
2.3615 |
2.8923 |
1.7771 |
| 2.5216 |
3.0548 |
| H7 |
2.1289 |
1.0879 |
3.7007 |
2.3557 |
2.4044 |
2.5216 |
| 1.7771 |
| H8 |
2.1534 |
1.0859 |
2.8923 |
2.3615 |
2.5216 |
3.0548 |
1.7771 |
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Maximum atom distance is 3.7007Å
between atoms Cl3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
112.479 |
|
C2 |
C1 |
Cl3 |
112.479 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.977 |
|
C1 |
C2 |
H8 |
111.050 |
|
C2 |
C1 |
H5 |
108.977 |
|
C2 |
C1 |
H6 |
111.050 |
|
Cl3 |
C1 |
H5 |
107.018 |
|
Cl3 |
C1 |
H6 |
107.537 |
|
Cl4 |
C2 |
H7 |
107.018 |
|
Cl4 |
C2 |
H8 |
107.537 |
|
H5 |
C1 |
H6 |
109.674 |
|
H7 |
C2 |
H8 |
109.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.