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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 (1,3-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N
HF/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.1069 |
|
2.1069 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2248 |
1.4111 |
|
1.4111 |
0.0000 |
1.2248 |
| C3 |
0.0000 |
-1.2248 |
1.4111 |
|
1.4111 |
0.0000 |
-1.2248 |
| C4 |
0.0000 |
1.1987 |
0.0077 |
|
0.0077 |
0.0000 |
1.1987 |
| C5 |
0.0000 |
-1.1987 |
0.0077 |
|
0.0077 |
0.0000 |
-1.1987 |
| C6 |
0.0000 |
0.0000 |
-0.7229 |
|
-0.7229 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7606 |
-0.8998 |
|
-0.8998 |
0.0000 |
2.7606 |
| Cl8 |
0.0000 |
-2.7606 |
-0.8998 |
|
-0.8998 |
0.0000 |
-2.7606 |
| H9 |
0.0000 |
0.0000 |
3.1832 |
|
3.1832 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1606 |
1.9379 |
|
1.9379 |
0.0000 |
2.1606 |
| H11 |
0.0000 |
-2.1606 |
1.9379 |
|
1.9379 |
0.0000 |
-2.1606 |
| H12 |
0.0000 |
0.0000 |
-1.7954 |
|
-1.7954 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4087 |
1.4087 |
2.4174 |
2.4174 |
2.8298 |
4.0818 |
4.0818 |
1.0763 |
2.1672 |
2.1672 |
3.9023 |
| C2 |
1.4087 |
| 2.4497 |
1.4037 |
2.8006 |
2.4606 |
2.7747 |
4.6070 |
2.1541 |
1.0738 |
3.4262 |
3.4325 |
| C3 |
1.4087 |
2.4497 |
| 2.8006 |
1.4037 |
2.4606 |
4.6070 |
2.7747 |
2.1541 |
3.4262 |
1.0738 |
3.4325 |
| C4 |
2.4174 |
1.4037 |
2.8006 |
| 2.3974 |
1.4038 |
1.8064 |
4.0620 |
3.3942 |
2.1567 |
3.8743 |
2.1651 |
| C5 |
2.4174 |
2.8006 |
1.4037 |
2.3974 |
|
1.4038 |
4.0620 |
1.8064 |
3.3942 |
3.8743 |
2.1567 |
2.1651 |
| C6 |
2.8298 |
2.4606 |
2.4606 |
1.4038 |
1.4038 |
| 2.7663 |
2.7663 |
3.9061 |
3.4276 |
3.4276 |
1.0725 |
| Cl7 |
4.0818 |
2.7747 |
4.6070 |
1.8064 |
4.0620 |
2.7663 |
| 5.5212 |
4.9286 |
2.9005 |
5.6807 |
2.9023 |
| Cl8 |
4.0818 |
4.6070 |
2.7747 |
4.0620 |
1.8064 |
2.7663 |
5.5212 |
| 4.9286 |
5.6807 |
2.9005 |
2.9023 |
| H9 |
1.0763 |
2.1541 |
2.1541 |
3.3942 |
3.3942 |
3.9061 |
4.9286 |
4.9286 |
| 2.4937 |
2.4937 |
4.9785 |
| H10 |
2.1672 |
1.0738 |
3.4262 |
2.1567 |
3.8743 |
3.4276 |
2.9005 |
5.6807 |
2.4937 |
| 4.3212 |
4.3134 |
| H11 |
2.1672 |
3.4262 |
1.0738 |
3.8743 |
2.1567 |
3.4276 |
5.6807 |
2.9005 |
2.4937 |
4.3212 |
| 4.3134 |
| H12 |
3.9023 |
3.4325 |
3.4325 |
2.1651 |
2.1651 |
1.0725 |
2.9023 |
2.9023 |
4.9785 |
4.3134 |
4.3134 |
|
Maximum atom distance is 5.6807Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.530 |
|
C1 |
C3 |
C5 |
118.530 |
|
C2 |
C1 |
C3 |
120.804 |
|
C2 |
C4 |
C6 |
122.429 |
|
C2 |
C4 |
Cl7 |
119.087 |
|
C3 |
C5 |
C6 |
122.429 |
|
C3 |
C5 |
Cl8 |
119.087 |
|
C4 |
C6 |
C5 |
117.278 |
|
C6 |
C4 |
Cl7 |
118.483 |
|
C6 |
C5 |
Cl8 |
118.483 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.025 |
|
C1 |
C3 |
H11 |
121.025 |
|
C2 |
C1 |
H9 |
119.598 |
|
C3 |
C1 |
H9 |
119.598 |
|
C4 |
C2 |
H10 |
120.445 |
|
C4 |
C6 |
H12 |
121.361 |
|
C5 |
C3 |
H11 |
120.445 |
|
C5 |
C6 |
H12 |
121.361 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.