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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4Cl2 (1,4-dichlorobenzene)
1AG D2H
1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N
LSDA/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3857 |
|
1.3857 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3857 |
|
-1.3857 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2279 |
0.7006 |
|
0.7006 |
1.2279 |
0.0000 |
| C4 |
0.0000 |
-1.2279 |
0.7006 |
|
0.7006 |
-1.2279 |
0.0000 |
| C5 |
0.0000 |
-1.2279 |
-0.7006 |
|
-0.7006 |
-1.2279 |
0.0000 |
| C6 |
0.0000 |
1.2279 |
-0.7006 |
|
-0.7006 |
1.2279 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1694 |
|
3.1694 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1694 |
|
-3.1694 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1731 |
1.2625 |
|
1.2625 |
2.1731 |
0.0000 |
| H10 |
0.0000 |
-2.1731 |
1.2625 |
|
1.2625 |
-2.1731 |
0.0000 |
| H11 |
0.0000 |
-2.1731 |
-1.2625 |
|
-1.2625 |
-2.1731 |
0.0000 |
| H12 |
0.0000 |
2.1731 |
-1.2625 |
|
-1.2625 |
2.1731 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7714 |
1.4061 |
1.4061 |
2.4208 |
2.4208 |
1.7837 |
4.5551 |
2.1766 |
2.1766 |
3.4257 |
3.4257 |
| C2 |
2.7714 |
| 2.4208 |
2.4208 |
1.4061 |
1.4061 |
4.5551 |
1.7837 |
3.4257 |
3.4257 |
2.1766 |
2.1766 |
| C3 |
1.4061 |
2.4208 |
| 2.4559 |
2.8275 |
1.4012 |
2.7574 |
4.0602 |
1.0996 |
3.4472 |
3.9270 |
2.1788 |
| C4 |
1.4061 |
2.4208 |
2.4559 |
|
1.4012 |
2.8275 |
2.7574 |
4.0602 |
3.4472 |
1.0996 |
2.1788 |
3.9270 |
| C5 |
2.4208 |
1.4061 |
2.8275 |
1.4012 |
| 2.4559 |
4.0602 |
2.7574 |
3.9270 |
2.1788 |
1.0996 |
3.4472 |
| C6 |
2.4208 |
1.4061 |
1.4012 |
2.8275 |
2.4559 |
| 4.0602 |
2.7574 |
2.1788 |
3.9270 |
3.4472 |
1.0996 |
| Cl7 |
1.7837 |
4.5551 |
2.7574 |
2.7574 |
4.0602 |
4.0602 |
| 6.3389 |
2.8912 |
2.8912 |
4.9361 |
4.9361 |
| Cl8 |
4.5551 |
1.7837 |
4.0602 |
4.0602 |
2.7574 |
2.7574 |
6.3389 |
| 4.9361 |
4.9361 |
2.8912 |
2.8912 |
| H9 |
2.1766 |
3.4257 |
1.0996 |
3.4472 |
3.9270 |
2.1788 |
2.8912 |
4.9361 |
| 4.3463 |
5.0265 |
2.5250 |
| H10 |
2.1766 |
3.4257 |
3.4472 |
1.0996 |
2.1788 |
3.9270 |
2.8912 |
4.9361 |
4.3463 |
| 2.5250 |
5.0265 |
| H11 |
3.4257 |
2.1766 |
3.9270 |
2.1788 |
1.0996 |
3.4472 |
4.9361 |
2.8912 |
5.0265 |
2.5250 |
| 4.3463 |
| H12 |
3.4257 |
2.1766 |
2.1788 |
3.9270 |
3.4472 |
1.0996 |
4.9361 |
2.8912 |
2.5250 |
5.0265 |
4.3463 |
|
Maximum atom distance is 6.3389Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.159 |
|
C1 |
C4 |
C5 |
119.159 |
|
C2 |
C5 |
C4 |
119.159 |
|
C2 |
C6 |
C3 |
119.159 |
|
C3 |
C1 |
C4 |
121.682 |
|
C3 |
C1 |
Cl7 |
119.159 |
|
C4 |
C1 |
Cl7 |
119.159 |
|
C5 |
C2 |
C6 |
121.682 |
|
C5 |
C2 |
Cl8 |
119.159 |
|
C6 |
C2 |
Cl8 |
119.159 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.109 |
|
C1 |
C4 |
H10 |
120.109 |
|
C2 |
C5 |
H11 |
120.109 |
|
C2 |
C6 |
H12 |
120.109 |
|
C3 |
C6 |
H12 |
120.732 |
|
C4 |
C5 |
H11 |
120.732 |
|
C5 |
C4 |
H10 |
120.732 |
|
C6 |
C3 |
H9 |
120.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.