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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/6-311+G(3df,2p)
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3803 |
|
1.3803 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3803 |
|
-1.3803 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2072 |
0.6944 |
|
0.6944 |
1.2072 |
0.0000 |
| C4 |
0.0000 |
-1.2072 |
0.6944 |
|
0.6944 |
-1.2072 |
0.0000 |
| C5 |
0.0000 |
-1.2072 |
-0.6944 |
|
-0.6944 |
-1.2072 |
0.0000 |
| C6 |
0.0000 |
1.2072 |
-0.6944 |
|
-0.6944 |
1.2072 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1235 |
|
3.1235 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1235 |
|
-3.1235 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1405 |
1.2387 |
|
1.2387 |
2.1405 |
0.0000 |
| H10 |
0.0000 |
-2.1405 |
1.2387 |
|
1.2387 |
-2.1405 |
0.0000 |
| H11 |
0.0000 |
-2.1405 |
-1.2387 |
|
-1.2387 |
-2.1405 |
0.0000 |
| H12 |
0.0000 |
2.1405 |
-1.2387 |
|
-1.2387 |
2.1405 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7605 |
1.3884 |
1.3884 |
2.4004 |
2.4004 |
1.7433 |
4.5038 |
2.1451 |
2.1451 |
3.3824 |
3.3824 |
| C2 |
2.7605 |
| 2.4004 |
2.4004 |
1.3884 |
1.3884 |
4.5038 |
1.7433 |
3.3824 |
3.3824 |
2.1451 |
2.1451 |
| C3 |
1.3884 |
2.4004 |
| 2.4144 |
2.7854 |
1.3889 |
2.7125 |
4.0043 |
1.0804 |
3.3916 |
3.8658 |
2.1466 |
| C4 |
1.3884 |
2.4004 |
2.4144 |
|
1.3889 |
2.7854 |
2.7125 |
4.0043 |
3.3916 |
1.0804 |
2.1466 |
3.8658 |
| C5 |
2.4004 |
1.3884 |
2.7854 |
1.3889 |
| 2.4144 |
4.0043 |
2.7125 |
3.8658 |
2.1466 |
1.0804 |
3.3916 |
| C6 |
2.4004 |
1.3884 |
1.3889 |
2.7854 |
2.4144 |
| 4.0043 |
2.7125 |
2.1466 |
3.8658 |
3.3916 |
1.0804 |
| Cl7 |
1.7433 |
4.5038 |
2.7125 |
2.7125 |
4.0043 |
4.0043 |
| 6.2470 |
2.8520 |
2.8520 |
4.8591 |
4.8591 |
| Cl8 |
4.5038 |
1.7433 |
4.0043 |
4.0043 |
2.7125 |
2.7125 |
6.2470 |
| 4.8591 |
4.8591 |
2.8520 |
2.8520 |
| H9 |
2.1451 |
3.3824 |
1.0804 |
3.3916 |
3.8658 |
2.1466 |
2.8520 |
4.8591 |
| 4.2809 |
4.9461 |
2.4774 |
| H10 |
2.1451 |
3.3824 |
3.3916 |
1.0804 |
2.1466 |
3.8658 |
2.8520 |
4.8591 |
4.2809 |
| 2.4774 |
4.9461 |
| H11 |
3.3824 |
2.1451 |
3.8658 |
2.1466 |
1.0804 |
3.3916 |
4.8591 |
2.8520 |
4.9461 |
2.4774 |
| 4.2809 |
| H12 |
3.3824 |
2.1451 |
2.1466 |
3.8658 |
3.3916 |
1.0804 |
4.8591 |
2.8520 |
2.4774 |
4.9461 |
4.2809 |
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Maximum atom distance is 6.2470Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.601 |
|
C1 |
C4 |
C5 |
119.601 |
|
C2 |
C5 |
C4 |
119.601 |
|
C2 |
C6 |
C3 |
119.601 |
|
C3 |
C1 |
C4 |
120.799 |
|
C3 |
C1 |
Cl7 |
119.601 |
|
C4 |
C1 |
Cl7 |
119.601 |
|
C5 |
C2 |
C6 |
120.799 |
|
C5 |
C2 |
Cl8 |
119.601 |
|
C6 |
C2 |
Cl8 |
119.601 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.149 |
|
C1 |
C4 |
H10 |
120.149 |
|
C2 |
C5 |
H11 |
120.149 |
|
C2 |
C6 |
H12 |
120.149 |
|
C3 |
C6 |
H12 |
120.251 |
|
C4 |
C5 |
H11 |
120.251 |
|
C5 |
C4 |
H10 |
120.251 |
|
C6 |
C3 |
H9 |
120.251 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.