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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 C6H4Cl2 (1,3-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N
CISD/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0643 |
|
2.0643 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2056 |
1.3806 |
|
1.3806 |
0.0000 |
1.2056 |
| C3 |
0.0000 |
-1.2056 |
1.3806 |
|
1.3806 |
0.0000 |
-1.2056 |
| C4 |
0.0000 |
1.1896 |
-0.0037 |
|
-0.0037 |
0.0000 |
1.1896 |
| C5 |
0.0000 |
-1.1896 |
-0.0037 |
|
-0.0037 |
0.0000 |
-1.1896 |
| C6 |
0.0000 |
0.0000 |
-0.7116 |
|
-0.7116 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.6869 |
-0.8769 |
|
-0.8769 |
0.0000 |
2.6869 |
| Cl8 |
0.0000 |
-2.6869 |
-0.8769 |
|
-0.8769 |
0.0000 |
-2.6869 |
| H9 |
0.0000 |
0.0000 |
3.1425 |
|
3.1425 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1433 |
1.9094 |
|
1.9094 |
0.0000 |
2.1433 |
| H11 |
0.0000 |
-2.1433 |
1.9094 |
|
1.9094 |
0.0000 |
-2.1433 |
| H12 |
0.0000 |
0.0000 |
-1.7873 |
|
-1.7873 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3860 |
1.3860 |
2.3858 |
2.3858 |
2.7760 |
3.9837 |
3.9837 |
1.0781 |
2.1489 |
2.1489 |
3.8517 |
| C2 |
1.3860 |
| 2.4113 |
1.3844 |
2.7664 |
2.4147 |
2.7000 |
4.4998 |
2.1349 |
1.0765 |
3.3905 |
3.3896 |
| C3 |
1.3860 |
2.4113 |
| 2.7664 |
1.3844 |
2.4147 |
4.4998 |
2.7000 |
2.1349 |
3.3905 |
1.0765 |
3.3896 |
| C4 |
2.3858 |
1.3844 |
2.7664 |
| 2.3791 |
1.3843 |
1.7333 |
3.9736 |
3.3635 |
2.1377 |
3.8429 |
2.1439 |
| C5 |
2.3858 |
2.7664 |
1.3844 |
2.3791 |
|
1.3843 |
3.9736 |
1.7333 |
3.3635 |
3.8429 |
2.1377 |
2.1439 |
| C6 |
2.7760 |
2.4147 |
2.4147 |
1.3843 |
1.3843 |
| 2.6920 |
2.6920 |
3.8541 |
3.3858 |
3.3858 |
1.0757 |
| Cl7 |
3.9837 |
2.7000 |
4.4998 |
1.7333 |
3.9736 |
2.6920 |
| 5.3738 |
4.8347 |
2.8388 |
5.5763 |
2.8370 |
| Cl8 |
3.9837 |
4.4998 |
2.7000 |
3.9736 |
1.7333 |
2.6920 |
5.3738 |
| 4.8347 |
5.5763 |
2.8388 |
2.8370 |
| H9 |
1.0781 |
2.1349 |
2.1349 |
3.3635 |
3.3635 |
3.8541 |
4.8347 |
4.8347 |
| 2.4727 |
2.4727 |
4.9298 |
| H10 |
2.1489 |
1.0765 |
3.3905 |
2.1377 |
3.8429 |
3.3858 |
2.8388 |
5.5763 |
2.4727 |
| 4.2867 |
4.2732 |
| H11 |
2.1489 |
3.3905 |
1.0765 |
3.8429 |
2.1377 |
3.3858 |
5.5763 |
2.8388 |
2.4727 |
4.2867 |
| 4.2732 |
| H12 |
3.8517 |
3.3896 |
3.3896 |
2.1439 |
2.1439 |
1.0757 |
2.8370 |
2.8370 |
4.9298 |
4.2732 |
4.2732 |
|
Maximum atom distance is 5.5763Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.894 |
|
C1 |
C3 |
C5 |
118.894 |
|
C2 |
C1 |
C3 |
120.881 |
|
C2 |
C4 |
C6 |
121.423 |
|
C2 |
C4 |
Cl7 |
119.583 |
|
C3 |
C5 |
C6 |
121.423 |
|
C3 |
C5 |
Cl8 |
119.583 |
|
C4 |
C6 |
C5 |
118.484 |
|
C6 |
C4 |
Cl7 |
118.994 |
|
C6 |
C5 |
Cl8 |
118.994 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.019 |
|
C1 |
C3 |
H11 |
121.019 |
|
C2 |
C1 |
H9 |
119.560 |
|
C3 |
C1 |
H9 |
119.560 |
|
C4 |
C2 |
H10 |
120.087 |
|
C4 |
C6 |
H12 |
120.758 |
|
C5 |
C3 |
H11 |
120.087 |
|
C5 |
C6 |
H12 |
120.758 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.