|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CISD/6-311G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3767 |
|
1.3767 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3767 |
|
-1.3767 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2037 |
0.6928 |
|
0.6928 |
1.2037 |
0.0000 |
| C4 |
0.0000 |
-1.2037 |
0.6928 |
|
0.6928 |
-1.2037 |
0.0000 |
| C5 |
0.0000 |
-1.2037 |
-0.6928 |
|
-0.6928 |
-1.2037 |
0.0000 |
| C6 |
0.0000 |
1.2037 |
-0.6928 |
|
-0.6928 |
1.2037 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1105 |
|
3.1105 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1105 |
|
-3.1105 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1334 |
1.2361 |
|
1.2361 |
2.1334 |
0.0000 |
| H10 |
0.0000 |
-2.1334 |
1.2361 |
|
1.2361 |
-2.1334 |
0.0000 |
| H11 |
0.0000 |
-2.1334 |
-1.2361 |
|
-1.2361 |
-2.1334 |
0.0000 |
| H12 |
0.0000 |
2.1334 |
-1.2361 |
|
-1.2361 |
2.1334 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7535 |
1.3844 |
1.3844 |
2.3941 |
2.3941 |
1.7337 |
4.4872 |
2.1380 |
2.1380 |
3.3732 |
3.3732 |
| C2 |
2.7535 |
| 2.3941 |
2.3941 |
1.3844 |
1.3844 |
4.4872 |
1.7337 |
3.3732 |
3.3732 |
2.1380 |
2.1380 |
| C3 |
1.3844 |
2.3941 |
| 2.4073 |
2.7776 |
1.3856 |
2.7007 |
3.9892 |
1.0769 |
3.3810 |
3.8544 |
2.1413 |
| C4 |
1.3844 |
2.3941 |
2.4073 |
|
1.3856 |
2.7776 |
2.7007 |
3.9892 |
3.3810 |
1.0769 |
2.1413 |
3.8544 |
| C5 |
2.3941 |
1.3844 |
2.7776 |
1.3856 |
| 2.4073 |
3.9892 |
2.7007 |
3.8544 |
2.1413 |
1.0769 |
3.3810 |
| C6 |
2.3941 |
1.3844 |
1.3856 |
2.7776 |
2.4073 |
| 3.9892 |
2.7007 |
2.1413 |
3.8544 |
3.3810 |
1.0769 |
| Cl7 |
1.7337 |
4.4872 |
2.7007 |
2.7007 |
3.9892 |
3.9892 |
| 6.2210 |
2.8398 |
2.8398 |
4.8419 |
4.8419 |
| Cl8 |
4.4872 |
1.7337 |
3.9892 |
3.9892 |
2.7007 |
2.7007 |
6.2210 |
| 4.8419 |
4.8419 |
2.8398 |
2.8398 |
| H9 |
2.1380 |
3.3732 |
1.0769 |
3.3810 |
3.8544 |
2.1413 |
2.8398 |
4.8419 |
| 4.2668 |
4.9313 |
2.4723 |
| H10 |
2.1380 |
3.3732 |
3.3810 |
1.0769 |
2.1413 |
3.8544 |
2.8398 |
4.8419 |
4.2668 |
| 2.4723 |
4.9313 |
| H11 |
3.3732 |
2.1380 |
3.8544 |
2.1413 |
1.0769 |
3.3810 |
4.8419 |
2.8398 |
4.9313 |
2.4723 |
| 4.2668 |
| H12 |
3.3732 |
2.1380 |
2.1413 |
3.8544 |
3.3810 |
1.0769 |
4.8419 |
2.8398 |
2.4723 |
4.9313 |
4.2668 |
|
Maximum atom distance is 6.2210Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.606 |
|
C1 |
C4 |
C5 |
119.606 |
|
C2 |
C5 |
C4 |
119.606 |
|
C2 |
C6 |
C3 |
119.606 |
|
C3 |
C1 |
C4 |
120.787 |
|
C3 |
C1 |
Cl7 |
119.606 |
|
C4 |
C1 |
Cl7 |
119.606 |
|
C5 |
C2 |
C6 |
120.787 |
|
C5 |
C2 |
Cl8 |
119.606 |
|
C6 |
C2 |
Cl8 |
119.606 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.091 |
|
C1 |
C4 |
H10 |
120.091 |
|
C2 |
C5 |
H11 |
120.091 |
|
C2 |
C6 |
H12 |
120.091 |
|
C3 |
C6 |
H12 |
120.302 |
|
C4 |
C5 |
H11 |
120.302 |
|
C5 |
C4 |
H10 |
120.302 |
|
C6 |
C3 |
H9 |
120.302 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.