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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
MP2/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 |
1.4186 |
|
1.4186 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4186 |
|
-1.4186 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2567 |
0.7205 |
|
0.7205 |
1.2567 |
0.0000 |
| C4 |
0.0000 |
-1.2567 |
0.7205 |
|
0.7205 |
-1.2567 |
0.0000 |
| C5 |
0.0000 |
-1.2567 |
-0.7205 |
|
-0.7205 |
-1.2567 |
0.0000 |
| C6 |
0.0000 |
1.2567 |
-0.7205 |
|
-0.7205 |
1.2567 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.2592 |
|
3.2592 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.2592 |
|
-3.2592 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.2035 |
1.2764 |
|
1.2764 |
2.2035 |
0.0000 |
| H10 |
0.0000 |
-2.2035 |
1.2764 |
|
1.2764 |
-2.2035 |
0.0000 |
| H11 |
0.0000 |
-2.2035 |
-1.2764 |
|
-1.2764 |
-2.2035 |
0.0000 |
| H12 |
0.0000 |
2.2035 |
-1.2764 |
|
-1.2764 |
2.2035 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8371 |
1.4375 |
1.4375 |
2.4809 |
2.4809 |
1.8406 |
4.6777 |
2.2081 |
2.2081 |
3.4811 |
3.4811 |
| C2 |
2.8371 |
| 2.4809 |
2.4809 |
1.4375 |
1.4375 |
4.6777 |
1.8406 |
3.4811 |
3.4811 |
2.2081 |
2.2081 |
| C3 |
1.4375 |
2.4809 |
| 2.5133 |
2.8971 |
1.4410 |
2.8327 |
4.1734 |
1.0980 |
3.5046 |
3.9950 |
2.2100 |
| C4 |
1.4375 |
2.4809 |
2.5133 |
|
1.4410 |
2.8971 |
2.8327 |
4.1734 |
3.5046 |
1.0980 |
2.2100 |
3.9950 |
| C5 |
2.4809 |
1.4375 |
2.8971 |
1.4410 |
| 2.5133 |
4.1734 |
2.8327 |
3.9950 |
2.2100 |
1.0980 |
3.5046 |
| C6 |
2.4809 |
1.4375 |
1.4410 |
2.8971 |
2.5133 |
| 4.1734 |
2.8327 |
2.2100 |
3.9950 |
3.5046 |
1.0980 |
| Cl7 |
1.8406 |
4.6777 |
2.8327 |
2.8327 |
4.1734 |
4.1734 |
| 6.5184 |
2.9643 |
2.9643 |
5.0425 |
5.0425 |
| Cl8 |
4.6777 |
1.8406 |
4.1734 |
4.1734 |
2.8327 |
2.8327 |
6.5184 |
| 5.0425 |
5.0425 |
2.9643 |
2.9643 |
| H9 |
2.2081 |
3.4811 |
1.0980 |
3.5046 |
3.9950 |
2.2100 |
2.9643 |
5.0425 |
| 4.4070 |
5.0930 |
2.5528 |
| H10 |
2.2081 |
3.4811 |
3.5046 |
1.0980 |
2.2100 |
3.9950 |
2.9643 |
5.0425 |
4.4070 |
| 2.5528 |
5.0930 |
| H11 |
3.4811 |
2.2081 |
3.9950 |
2.2100 |
1.0980 |
3.5046 |
5.0425 |
2.9643 |
5.0930 |
2.5528 |
| 4.4070 |
| H12 |
3.4811 |
2.2081 |
2.2100 |
3.9950 |
3.5046 |
1.0980 |
5.0425 |
2.9643 |
2.5528 |
5.0930 |
4.4070 |
|
Maximum atom distance is 6.5184Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.052 |
|
C1 |
C4 |
C5 |
119.052 |
|
C2 |
C5 |
C4 |
119.052 |
|
C2 |
C6 |
C3 |
119.052 |
|
C3 |
C1 |
C4 |
121.896 |
|
C3 |
C1 |
Cl7 |
119.052 |
|
C4 |
C1 |
Cl7 |
119.052 |
|
C5 |
C2 |
C6 |
121.896 |
|
C5 |
C2 |
Cl8 |
119.052 |
|
C6 |
C2 |
Cl8 |
119.052 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.530 |
|
C1 |
C4 |
H10 |
120.530 |
|
C2 |
C5 |
H11 |
120.530 |
|
C2 |
C6 |
H12 |
120.530 |
|
C3 |
C6 |
H12 |
120.417 |
|
C4 |
C5 |
H11 |
120.417 |
|
C5 |
C4 |
H10 |
120.417 |
|
C6 |
C3 |
H9 |
120.417 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.