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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 (1,4-dichlorobenzene)
1AG D2H
1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4007 |
|
1.4007 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4007 |
|
-1.4007 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2355 |
0.7081 |
|
0.7081 |
1.2355 |
0.0000 |
| C4 |
0.0000 |
-1.2355 |
0.7081 |
|
0.7081 |
-1.2355 |
0.0000 |
| C5 |
0.0000 |
-1.2355 |
-0.7081 |
|
-0.7081 |
-1.2355 |
0.0000 |
| C6 |
0.0000 |
1.2355 |
-0.7081 |
|
-0.7081 |
1.2355 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1723 |
|
3.1723 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1723 |
|
-3.1723 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1772 |
1.2607 |
|
1.2607 |
2.1772 |
0.0000 |
| H10 |
0.0000 |
-2.1772 |
1.2607 |
|
1.2607 |
-2.1772 |
0.0000 |
| H11 |
0.0000 |
-2.1772 |
-1.2607 |
|
-1.2607 |
-2.1772 |
0.0000 |
| H12 |
0.0000 |
2.1772 |
-1.2607 |
|
-1.2607 |
2.1772 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8014 |
1.4164 |
1.4164 |
2.4440 |
2.4440 |
1.7716 |
4.5730 |
2.1817 |
2.1817 |
3.4385 |
3.4385 |
| C2 |
2.8014 |
| 2.4440 |
2.4440 |
1.4164 |
1.4164 |
4.5730 |
1.7716 |
3.4385 |
3.4385 |
2.1817 |
2.1817 |
| C3 |
1.4164 |
2.4440 |
| 2.4709 |
2.8479 |
1.4161 |
2.7566 |
4.0723 |
1.0919 |
3.4571 |
3.9398 |
2.1824 |
| C4 |
1.4164 |
2.4440 |
2.4709 |
|
1.4161 |
2.8479 |
2.7566 |
4.0723 |
3.4571 |
1.0919 |
2.1824 |
3.9398 |
| C5 |
2.4440 |
1.4164 |
2.8479 |
1.4161 |
| 2.4709 |
4.0723 |
2.7566 |
3.9398 |
2.1824 |
1.0919 |
3.4571 |
| C6 |
2.4440 |
1.4164 |
1.4161 |
2.8479 |
2.4709 |
| 4.0723 |
2.7566 |
2.1824 |
3.9398 |
3.4571 |
1.0919 |
| Cl7 |
1.7716 |
4.5730 |
2.7566 |
2.7566 |
4.0723 |
4.0723 |
| 6.3446 |
2.8973 |
2.8973 |
4.9388 |
4.9388 |
| Cl8 |
4.5730 |
1.7716 |
4.0723 |
4.0723 |
2.7566 |
2.7566 |
6.3446 |
| 4.9388 |
4.9388 |
2.8973 |
2.8973 |
| H9 |
2.1817 |
3.4385 |
1.0919 |
3.4571 |
3.9398 |
2.1824 |
2.8973 |
4.9388 |
| 4.3543 |
5.0316 |
2.5214 |
| H10 |
2.1817 |
3.4385 |
3.4571 |
1.0919 |
2.1824 |
3.9398 |
2.8973 |
4.9388 |
4.3543 |
| 2.5214 |
5.0316 |
| H11 |
3.4385 |
2.1817 |
3.9398 |
2.1824 |
1.0919 |
3.4571 |
4.9388 |
2.8973 |
5.0316 |
2.5214 |
| 4.3543 |
| H12 |
3.4385 |
2.1817 |
2.1824 |
3.9398 |
3.4571 |
1.0919 |
4.9388 |
2.8973 |
2.5214 |
5.0316 |
4.3543 |
|
Maximum atom distance is 6.3446Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.277 |
|
C1 |
C4 |
C5 |
119.277 |
|
C2 |
C5 |
C4 |
119.277 |
|
C2 |
C6 |
C3 |
119.277 |
|
C3 |
C1 |
C4 |
121.447 |
|
C3 |
C1 |
Cl7 |
119.277 |
|
C4 |
C1 |
Cl7 |
119.277 |
|
C5 |
C2 |
C6 |
121.447 |
|
C5 |
C2 |
Cl8 |
119.277 |
|
C6 |
C2 |
Cl8 |
119.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.316 |
|
C1 |
C4 |
H10 |
120.316 |
|
C2 |
C5 |
H11 |
120.316 |
|
C2 |
C6 |
H12 |
120.316 |
|
C3 |
C6 |
H12 |
120.407 |
|
C4 |
C5 |
H11 |
120.407 |
|
C5 |
C4 |
H10 |
120.407 |
|
C6 |
C3 |
H9 |
120.407 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.