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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
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 |
1.3965 |
|
1.3965 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3965 |
|
-1.3965 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2430 |
0.7116 |
|
0.7116 |
1.2430 |
0.0000 |
| C4 |
0.0000 |
-1.2430 |
0.7116 |
|
0.7116 |
-1.2430 |
0.0000 |
| C5 |
0.0000 |
-1.2430 |
-0.7116 |
|
-0.7116 |
-1.2430 |
0.0000 |
| C6 |
0.0000 |
1.2430 |
-0.7116 |
|
-0.7116 |
1.2430 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.2308 |
|
3.2308 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.2308 |
|
-3.2308 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1822 |
1.2645 |
|
1.2645 |
2.1822 |
0.0000 |
| H10 |
0.0000 |
-2.1822 |
1.2645 |
|
1.2645 |
-2.1822 |
0.0000 |
| H11 |
0.0000 |
-2.1822 |
-1.2645 |
|
-1.2645 |
-2.1822 |
0.0000 |
| H12 |
0.0000 |
2.1822 |
-1.2645 |
|
-1.2645 |
2.1822 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7931 |
1.4192 |
1.4192 |
2.4473 |
2.4473 |
1.8342 |
4.6273 |
2.1862 |
2.1862 |
3.4414 |
3.4414 |
| C2 |
2.7931 |
| 2.4473 |
2.4473 |
1.4192 |
1.4192 |
4.6273 |
1.8342 |
3.4414 |
3.4414 |
2.1862 |
2.1862 |
| C3 |
1.4192 |
2.4473 |
| 2.4859 |
2.8645 |
1.4232 |
2.8091 |
4.1337 |
1.0899 |
3.4695 |
3.9543 |
2.1879 |
| C4 |
1.4192 |
2.4473 |
2.4859 |
|
1.4232 |
2.8645 |
2.8091 |
4.1337 |
3.4695 |
1.0899 |
2.1879 |
3.9543 |
| C5 |
2.4473 |
1.4192 |
2.8645 |
1.4232 |
| 2.4859 |
4.1337 |
2.8091 |
3.9543 |
2.1879 |
1.0899 |
3.4695 |
| C6 |
2.4473 |
1.4192 |
1.4232 |
2.8645 |
2.4859 |
| 4.1337 |
2.8091 |
2.1879 |
3.9543 |
3.4695 |
1.0899 |
| Cl7 |
1.8342 |
4.6273 |
2.8091 |
2.8091 |
4.1337 |
4.1337 |
| 6.4615 |
2.9374 |
2.9374 |
4.9969 |
4.9969 |
| Cl8 |
4.6273 |
1.8342 |
4.1337 |
4.1337 |
2.8091 |
2.8091 |
6.4615 |
| 4.9969 |
4.9969 |
2.9374 |
2.9374 |
| H9 |
2.1862 |
3.4414 |
1.0899 |
3.4695 |
3.9543 |
2.1879 |
2.9374 |
4.9969 |
| 4.3644 |
5.0442 |
2.5290 |
| H10 |
2.1862 |
3.4414 |
3.4695 |
1.0899 |
2.1879 |
3.9543 |
2.9374 |
4.9969 |
4.3644 |
| 2.5290 |
5.0442 |
| H11 |
3.4414 |
2.1862 |
3.9543 |
2.1879 |
1.0899 |
3.4695 |
4.9969 |
2.9374 |
5.0442 |
2.5290 |
| 4.3644 |
| H12 |
3.4414 |
2.1862 |
2.1879 |
3.9543 |
3.4695 |
1.0899 |
4.9969 |
2.9374 |
2.5290 |
5.0442 |
4.3644 |
|
Maximum atom distance is 6.4615Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
118.857 |
|
C1 |
C4 |
C5 |
118.857 |
|
C2 |
C5 |
C4 |
118.857 |
|
C2 |
C6 |
C3 |
118.857 |
|
C3 |
C1 |
C4 |
122.287 |
|
C3 |
C1 |
Cl7 |
118.857 |
|
C4 |
C1 |
Cl7 |
118.857 |
|
C5 |
C2 |
C6 |
122.287 |
|
C5 |
C2 |
Cl8 |
118.857 |
|
C6 |
C2 |
Cl8 |
118.857 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.659 |
|
C1 |
C4 |
H10 |
120.659 |
|
C2 |
C5 |
H11 |
120.659 |
|
C2 |
C6 |
H12 |
120.659 |
|
C3 |
C6 |
H12 |
120.484 |
|
C4 |
C5 |
H11 |
120.484 |
|
C5 |
C4 |
H10 |
120.484 |
|
C6 |
C3 |
H9 |
120.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.