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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
HF/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3739 |
|
0.0000 |
0.0000 |
1.3739 |
| C2 |
0.0000 |
0.0000 |
-1.3739 |
|
0.0000 |
0.0000 |
-1.3739 |
| C3 |
0.0000 |
1.2030 |
0.6922 |
|
1.2030 |
0.0012 |
0.6922 |
| C4 |
0.0000 |
-1.2030 |
0.6922 |
|
-1.2030 |
-0.0012 |
0.6922 |
| C5 |
0.0000 |
-1.2030 |
-0.6922 |
|
-1.2030 |
-0.0012 |
-0.6922 |
| C6 |
0.0000 |
1.2030 |
-0.6922 |
|
1.2030 |
0.0012 |
-0.6922 |
| Cl7 |
0.0000 |
0.0000 |
3.1154 |
|
0.0000 |
0.0000 |
3.1154 |
| Cl8 |
0.0000 |
0.0000 |
-3.1154 |
|
0.0000 |
0.0000 |
-3.1154 |
| H9 |
0.0000 |
2.1299 |
1.2330 |
|
2.1299 |
0.0021 |
1.2330 |
| H10 |
0.0000 |
-2.1299 |
1.2330 |
|
-2.1299 |
-0.0021 |
1.2330 |
| H11 |
0.0000 |
-2.1299 |
-1.2330 |
|
-2.1299 |
-0.0021 |
-1.2330 |
| H12 |
0.0000 |
2.1299 |
-1.2330 |
|
2.1299 |
0.0021 |
-1.2330 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7478 |
1.3827 |
1.3827 |
2.3908 |
2.3908 |
1.7415 |
4.4893 |
2.1346 |
2.1346 |
3.3664 |
3.3664 |
| C2 |
2.7478 |
| 2.3908 |
2.3908 |
1.3827 |
1.3827 |
4.4893 |
1.7415 |
3.3664 |
3.3664 |
2.1346 |
2.1346 |
| C3 |
1.3827 |
2.3908 |
| 2.4059 |
2.7758 |
1.3844 |
2.7054 |
3.9931 |
1.0732 |
3.3765 |
3.8490 |
2.1368 |
| C4 |
1.3827 |
2.3908 |
2.4059 |
|
1.3844 |
2.7758 |
2.7054 |
3.9931 |
3.3765 |
1.0732 |
2.1368 |
3.8490 |
| C5 |
2.3908 |
1.3827 |
2.7758 |
1.3844 |
| 2.4059 |
3.9931 |
2.7054 |
3.8490 |
2.1368 |
1.0732 |
3.3765 |
| C6 |
2.3908 |
1.3827 |
1.3844 |
2.7758 |
2.4059 |
| 3.9931 |
2.7054 |
2.1368 |
3.8490 |
3.3765 |
1.0732 |
| Cl7 |
1.7415 |
4.4893 |
2.7054 |
2.7054 |
3.9931 |
3.9931 |
| 6.2308 |
2.8425 |
2.8425 |
4.8421 |
4.8421 |
| Cl8 |
4.4893 |
1.7415 |
3.9931 |
3.9931 |
2.7054 |
2.7054 |
6.2308 |
| 4.8421 |
4.8421 |
2.8425 |
2.8425 |
| H9 |
2.1346 |
3.3664 |
1.0732 |
3.3765 |
3.8490 |
2.1368 |
2.8425 |
4.8421 |
| 4.2599 |
4.9222 |
2.4661 |
| H10 |
2.1346 |
3.3664 |
3.3765 |
1.0732 |
2.1368 |
3.8490 |
2.8425 |
4.8421 |
4.2599 |
| 2.4661 |
4.9222 |
| H11 |
3.3664 |
2.1346 |
3.8490 |
2.1368 |
1.0732 |
3.3765 |
4.8421 |
2.8425 |
4.9222 |
2.4661 |
| 4.2599 |
| H12 |
3.3664 |
2.1346 |
2.1368 |
3.8490 |
3.3765 |
1.0732 |
4.8421 |
2.8425 |
2.4661 |
4.9222 |
4.2599 |
|
Maximum atom distance is 6.2308Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.539 |
|
C1 |
C4 |
C5 |
119.539 |
|
C2 |
C5 |
C4 |
119.539 |
|
C2 |
C6 |
C3 |
119.539 |
|
C3 |
C1 |
C4 |
120.921 |
|
C3 |
C1 |
Cl7 |
119.539 |
|
C4 |
C1 |
Cl7 |
119.539 |
|
C5 |
C2 |
C6 |
120.921 |
|
C5 |
C2 |
Cl8 |
119.539 |
|
C6 |
C2 |
Cl8 |
119.539 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.200 |
|
C1 |
C4 |
H10 |
120.200 |
|
C2 |
C5 |
H11 |
120.200 |
|
C2 |
C6 |
H12 |
120.200 |
|
C3 |
C6 |
H12 |
120.261 |
|
C4 |
C5 |
H11 |
120.261 |
|
C5 |
C4 |
H10 |
120.261 |
|
C6 |
C3 |
H9 |
120.261 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.