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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
MP2/TZVP
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3818 |
|
1.3818 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3818 |
|
-1.3818 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2098 |
0.6958 |
|
0.6958 |
1.2098 |
0.0000 |
| C4 |
0.0000 |
-1.2098 |
0.6958 |
|
0.6958 |
-1.2098 |
0.0000 |
| C5 |
0.0000 |
-1.2098 |
-0.6958 |
|
-0.6958 |
-1.2098 |
0.0000 |
| C6 |
0.0000 |
1.2098 |
-0.6958 |
|
-0.6958 |
1.2098 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1280 |
|
3.1280 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1280 |
|
-3.1280 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1437 |
1.2420 |
|
1.2420 |
2.1437 |
0.0000 |
| H10 |
0.0000 |
-2.1437 |
1.2420 |
|
1.2420 |
-2.1437 |
0.0000 |
| H11 |
0.0000 |
-2.1437 |
-1.2420 |
|
-1.2420 |
-2.1437 |
0.0000 |
| H12 |
0.0000 |
2.1437 |
-1.2420 |
|
-1.2420 |
2.1437 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7636 |
1.3908 |
1.3908 |
2.4042 |
2.4042 |
1.7462 |
4.5098 |
2.1482 |
2.1482 |
3.3881 |
3.3881 |
| C2 |
2.7636 |
| 2.4042 |
2.4042 |
1.3908 |
1.3908 |
4.5098 |
1.7462 |
3.3881 |
3.3881 |
2.1482 |
2.1482 |
| C3 |
1.3908 |
2.4042 |
| 2.4196 |
2.7912 |
1.3915 |
2.7165 |
4.0106 |
1.0819 |
3.3977 |
3.8731 |
2.1510 |
| C4 |
1.3908 |
2.4042 |
2.4196 |
|
1.3915 |
2.7912 |
2.7165 |
4.0106 |
3.3977 |
1.0819 |
2.1510 |
3.8731 |
| C5 |
2.4042 |
1.3908 |
2.7912 |
1.3915 |
| 2.4196 |
4.0106 |
2.7165 |
3.8731 |
2.1510 |
1.0819 |
3.3977 |
| C6 |
2.4042 |
1.3908 |
1.3915 |
2.7912 |
2.4196 |
| 4.0106 |
2.7165 |
2.1510 |
3.8731 |
3.3977 |
1.0819 |
| Cl7 |
1.7462 |
4.5098 |
2.7165 |
2.7165 |
4.0106 |
4.0106 |
| 6.2560 |
2.8553 |
2.8553 |
4.8674 |
4.8674 |
| Cl8 |
4.5098 |
1.7462 |
4.0106 |
4.0106 |
2.7165 |
2.7165 |
6.2560 |
| 4.8674 |
4.8674 |
2.8553 |
2.8553 |
| H9 |
2.1482 |
3.3881 |
1.0819 |
3.3977 |
3.8731 |
2.1510 |
2.8553 |
4.8674 |
| 4.2874 |
4.9549 |
2.4839 |
| H10 |
2.1482 |
3.3881 |
3.3977 |
1.0819 |
2.1510 |
3.8731 |
2.8553 |
4.8674 |
4.2874 |
| 2.4839 |
4.9549 |
| H11 |
3.3881 |
2.1482 |
3.8731 |
2.1510 |
1.0819 |
3.3977 |
4.8674 |
2.8553 |
4.9549 |
2.4839 |
| 4.2874 |
| H12 |
3.3881 |
2.1482 |
2.1510 |
3.8731 |
3.3977 |
1.0819 |
4.8674 |
2.8553 |
2.4839 |
4.9549 |
4.2874 |
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Maximum atom distance is 6.2560Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.556 |
|
C1 |
C4 |
C5 |
119.556 |
|
C2 |
C5 |
C4 |
119.556 |
|
C2 |
C6 |
C3 |
119.556 |
|
C3 |
C1 |
C4 |
120.889 |
|
C3 |
C1 |
Cl7 |
119.556 |
|
C4 |
C1 |
Cl7 |
119.556 |
|
C5 |
C2 |
C6 |
120.889 |
|
C5 |
C2 |
Cl8 |
119.556 |
|
C6 |
C2 |
Cl8 |
119.556 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.122 |
|
C1 |
C4 |
H10 |
120.122 |
|
C2 |
C5 |
H11 |
120.122 |
|
C2 |
C6 |
H12 |
120.122 |
|
C3 |
C6 |
H12 |
120.322 |
|
C4 |
C5 |
H11 |
120.322 |
|
C5 |
C4 |
H10 |
120.322 |
|
C6 |
C3 |
H9 |
120.322 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.