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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 (1,2-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7061 |
-0.0052 |
|
-0.0052 |
0.7061 |
0.0000 |
| C2 |
0.0000 |
-0.7061 |
-0.0052 |
|
-0.0052 |
-0.7061 |
0.0000 |
| C3 |
0.0000 |
1.4153 |
1.2161 |
|
1.2161 |
1.4153 |
0.0000 |
| C4 |
0.0000 |
-1.4153 |
1.2161 |
|
1.2161 |
-1.4153 |
0.0000 |
| C5 |
0.0000 |
0.7069 |
2.4379 |
|
2.4379 |
0.7069 |
0.0000 |
| C6 |
0.0000 |
-0.7069 |
2.4379 |
|
2.4379 |
-0.7069 |
0.0000 |
| Cl7 |
0.0000 |
1.6591 |
-1.5569 |
|
-1.5569 |
1.6591 |
0.0000 |
| Cl8 |
0.0000 |
-1.6591 |
-1.5569 |
|
-1.5569 |
-1.6591 |
0.0000 |
| H9 |
0.0000 |
2.5006 |
1.1989 |
|
1.1989 |
2.5006 |
0.0000 |
| H10 |
0.0000 |
-2.5006 |
1.1989 |
|
1.1989 |
-2.5006 |
0.0000 |
| H11 |
0.0000 |
1.2574 |
3.3751 |
|
3.3751 |
1.2574 |
0.0000 |
| H12 |
0.0000 |
-1.2574 |
3.3751 |
|
3.3751 |
-1.2574 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4122 |
1.4123 |
2.4478 |
2.4431 |
2.8223 |
1.8210 |
2.8288 |
2.1610 |
3.4253 |
3.4250 |
3.9092 |
| C2 |
1.4122 |
| 2.4478 |
1.4123 |
2.8223 |
2.4431 |
2.8288 |
1.8210 |
3.4253 |
2.1610 |
3.9092 |
3.4250 |
| C3 |
1.4123 |
2.4478 |
| 2.8306 |
1.4123 |
2.4488 |
2.7837 |
4.1402 |
1.0855 |
3.9160 |
2.1648 |
3.4358 |
| C4 |
2.4478 |
1.4123 |
2.8306 |
| 2.4488 |
1.4123 |
4.1402 |
2.7837 |
3.9160 |
1.0855 |
3.4358 |
2.1648 |
| C5 |
2.4431 |
2.8223 |
1.4123 |
2.4488 |
|
1.4138 |
4.1068 |
4.6429 |
2.1801 |
3.4386 |
1.0869 |
2.1764 |
| C6 |
2.8223 |
2.4431 |
2.4488 |
1.4123 |
1.4138 |
| 4.6429 |
4.1068 |
3.4386 |
2.1801 |
2.1764 |
1.0869 |
| Cl7 |
1.8210 |
2.8288 |
2.7837 |
4.1402 |
4.1068 |
4.6429 |
| 3.3182 |
2.8814 |
4.9897 |
4.9484 |
5.7298 |
| Cl8 |
2.8288 |
1.8210 |
4.1402 |
2.7837 |
4.6429 |
4.1068 |
3.3182 |
| 4.9897 |
2.8814 |
5.7298 |
4.9484 |
| H9 |
2.1610 |
3.4253 |
1.0855 |
3.9160 |
2.1801 |
3.4386 |
2.8814 |
4.9897 |
| 5.0013 |
2.5064 |
4.3427 |
| H10 |
3.4253 |
2.1610 |
3.9160 |
1.0855 |
3.4386 |
2.1801 |
4.9897 |
2.8814 |
5.0013 |
| 4.3427 |
2.5064 |
| H11 |
3.4250 |
3.9092 |
2.1648 |
3.4358 |
1.0869 |
2.1764 |
4.9484 |
5.7298 |
2.5064 |
4.3427 |
| 2.5147 |
| H12 |
3.9092 |
3.4250 |
3.4358 |
2.1648 |
2.1764 |
1.0869 |
5.7298 |
4.9484 |
4.3427 |
2.5064 |
2.5147 |
|
Maximum atom distance is 5.7298Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.143 |
|
C1 |
C2 |
Cl8 |
121.555 |
|
C1 |
C3 |
C5 |
119.752 |
|
C2 |
C1 |
C3 |
120.143 |
|
C2 |
C1 |
Cl7 |
121.555 |
|
C2 |
C4 |
C6 |
119.752 |
|
C3 |
C1 |
Cl7 |
118.302 |
|
C3 |
C5 |
C6 |
120.104 |
|
C4 |
C2 |
Cl8 |
118.302 |
|
C4 |
C6 |
C5 |
120.104 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.232 |
|
C2 |
C4 |
H10 |
119.232 |
|
C3 |
C5 |
H11 |
119.469 |
|
C4 |
C6 |
H12 |
119.469 |
|
C5 |
C3 |
H9 |
121.015 |
|
C5 |
C6 |
H12 |
120.427 |
|
C6 |
C4 |
H10 |
121.015 |
|
C6 |
C5 |
H11 |
120.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.