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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
PBEPBEultrafine/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3933 |
|
1.3933 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3933 |
|
-1.3933 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2206 |
0.7009 |
|
0.7009 |
1.2206 |
0.0000 |
| C4 |
0.0000 |
-1.2206 |
0.7009 |
|
0.7009 |
-1.2206 |
0.0000 |
| C5 |
0.0000 |
-1.2206 |
-0.7009 |
|
-0.7009 |
-1.2206 |
0.0000 |
| C6 |
0.0000 |
1.2206 |
-0.7009 |
|
-0.7009 |
1.2206 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1471 |
|
3.1471 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1471 |
|
-3.1471 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1679 |
1.2561 |
|
1.2561 |
2.1679 |
0.0000 |
| H10 |
0.0000 |
-2.1679 |
1.2561 |
|
1.2561 |
-2.1679 |
0.0000 |
| H11 |
0.0000 |
-2.1679 |
-1.2561 |
|
-1.2561 |
-2.1679 |
0.0000 |
| H12 |
0.0000 |
2.1679 |
-1.2561 |
|
-1.2561 |
2.1679 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7866 |
1.4033 |
1.4033 |
2.4240 |
2.4240 |
1.7537 |
4.5404 |
2.1722 |
2.1722 |
3.4233 |
3.4233 |
| C2 |
2.7866 |
| 2.4240 |
2.4240 |
1.4033 |
1.4033 |
4.5404 |
1.7537 |
3.4233 |
3.4233 |
2.1722 |
2.1722 |
| C3 |
1.4033 |
2.4240 |
| 2.4412 |
2.8151 |
1.4019 |
2.7337 |
4.0370 |
1.0980 |
3.4336 |
3.9130 |
2.1743 |
| C4 |
1.4033 |
2.4240 |
2.4412 |
|
1.4019 |
2.8151 |
2.7337 |
4.0370 |
3.4336 |
1.0980 |
2.1743 |
3.9130 |
| C5 |
2.4240 |
1.4033 |
2.8151 |
1.4019 |
| 2.4412 |
4.0370 |
2.7337 |
3.9130 |
2.1743 |
1.0980 |
3.4336 |
| C6 |
2.4240 |
1.4033 |
1.4019 |
2.8151 |
2.4412 |
| 4.0370 |
2.7337 |
2.1743 |
3.9130 |
3.4336 |
1.0980 |
| Cl7 |
1.7537 |
4.5404 |
2.7337 |
2.7337 |
4.0370 |
4.0370 |
| 6.2941 |
2.8767 |
2.8767 |
4.9079 |
4.9079 |
| Cl8 |
4.5404 |
1.7537 |
4.0370 |
4.0370 |
2.7337 |
2.7337 |
6.2941 |
| 4.9079 |
4.9079 |
2.8767 |
2.8767 |
| H9 |
2.1722 |
3.4233 |
1.0980 |
3.4336 |
3.9130 |
2.1743 |
2.8767 |
4.9079 |
| 4.3358 |
5.0110 |
2.5122 |
| H10 |
2.1722 |
3.4233 |
3.4336 |
1.0980 |
2.1743 |
3.9130 |
2.8767 |
4.9079 |
4.3358 |
| 2.5122 |
5.0110 |
| H11 |
3.4233 |
2.1722 |
3.9130 |
2.1743 |
1.0980 |
3.4336 |
4.9079 |
2.8767 |
5.0110 |
2.5122 |
| 4.3358 |
| H12 |
3.4233 |
2.1722 |
2.1743 |
3.9130 |
3.4336 |
1.0980 |
4.9079 |
2.8767 |
2.5122 |
5.0110 |
4.3358 |
|
Maximum atom distance is 6.2941Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.564 |
|
C1 |
C4 |
C5 |
119.564 |
|
C2 |
C5 |
C4 |
119.564 |
|
C2 |
C6 |
C3 |
119.564 |
|
C3 |
C1 |
C4 |
120.872 |
|
C3 |
C1 |
Cl7 |
119.564 |
|
C4 |
C1 |
Cl7 |
119.564 |
|
C5 |
C2 |
C6 |
120.872 |
|
C5 |
C2 |
Cl8 |
119.564 |
|
C6 |
C2 |
Cl8 |
119.564 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.064 |
|
C1 |
C4 |
H10 |
120.064 |
|
C2 |
C5 |
H11 |
120.064 |
|
C2 |
C6 |
H12 |
120.064 |
|
C3 |
C6 |
H12 |
120.372 |
|
C4 |
C5 |
H11 |
120.372 |
|
C5 |
C4 |
H10 |
120.372 |
|
C6 |
C3 |
H9 |
120.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.