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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/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0648 |
|
2.0648 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2013 |
1.3794 |
|
1.3794 |
0.0000 |
1.2013 |
| C3 |
0.0000 |
-1.2013 |
1.3794 |
|
1.3794 |
0.0000 |
-1.2013 |
| C4 |
0.0000 |
1.1870 |
-0.0003 |
|
-0.0003 |
0.0000 |
1.1870 |
| C5 |
0.0000 |
-1.1870 |
-0.0003 |
|
-0.0003 |
0.0000 |
-1.1870 |
| C6 |
0.0000 |
0.0000 |
-0.7036 |
|
-0.7036 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.6956 |
-0.8790 |
|
-0.8790 |
0.0000 |
2.6956 |
| Cl8 |
0.0000 |
-2.6956 |
-0.8790 |
|
-0.8790 |
0.0000 |
-2.6956 |
| H9 |
0.0000 |
0.0000 |
3.1359 |
|
3.1359 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1336 |
1.9041 |
|
1.9041 |
0.0000 |
2.1336 |
| H11 |
0.0000 |
-2.1336 |
1.9041 |
|
1.9041 |
0.0000 |
-2.1336 |
| H12 |
0.0000 |
0.0000 |
-1.7726 |
|
-1.7726 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3831 |
1.3831 |
2.3820 |
2.3820 |
2.7685 |
3.9916 |
3.9916 |
1.0710 |
2.1396 |
2.1396 |
3.8375 |
| C2 |
1.3831 |
| 2.4027 |
1.3798 |
2.7582 |
2.4046 |
2.7080 |
4.5041 |
2.1280 |
1.0698 |
3.3760 |
3.3732 |
| C3 |
1.3831 |
2.4027 |
| 2.7582 |
1.3798 |
2.4046 |
4.5041 |
2.7080 |
2.1280 |
3.3760 |
1.0698 |
3.3732 |
| C4 |
2.3820 |
1.3798 |
2.7582 |
| 2.3740 |
1.3797 |
1.7459 |
3.9808 |
3.3533 |
2.1267 |
3.8279 |
2.1331 |
| C5 |
2.3820 |
2.7582 |
1.3798 |
2.3740 |
|
1.3797 |
3.9808 |
1.7459 |
3.3533 |
3.8279 |
2.1267 |
2.1331 |
| C6 |
2.7685 |
2.4046 |
2.4046 |
1.3797 |
1.3797 |
| 2.7013 |
2.7013 |
3.8395 |
3.3693 |
3.3693 |
1.0690 |
| Cl7 |
3.9916 |
2.7080 |
4.5041 |
1.7459 |
3.9808 |
2.7013 |
| 5.3912 |
4.8359 |
2.8393 |
5.5738 |
2.8399 |
| Cl8 |
3.9916 |
4.5041 |
2.7080 |
3.9808 |
1.7459 |
2.7013 |
5.3912 |
| 4.8359 |
5.5738 |
2.8393 |
2.8399 |
| H9 |
1.0710 |
2.1280 |
2.1280 |
3.3533 |
3.3533 |
3.8395 |
4.8359 |
4.8359 |
| 2.4636 |
2.4636 |
4.9085 |
| H10 |
2.1396 |
1.0698 |
3.3760 |
2.1267 |
3.8279 |
3.3693 |
2.8393 |
5.5738 |
2.4636 |
| 4.2672 |
4.2509 |
| H11 |
2.1396 |
3.3760 |
1.0698 |
3.8279 |
2.1267 |
3.3693 |
5.5738 |
2.8393 |
2.4636 |
4.2672 |
| 4.2509 |
| H12 |
3.8375 |
3.3732 |
3.3732 |
2.1331 |
2.1331 |
1.0690 |
2.8399 |
2.8399 |
4.9085 |
4.2509 |
4.2509 |
|
Maximum atom distance is 5.5738Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.113 |
|
C1 |
C3 |
C5 |
119.113 |
|
C2 |
C1 |
C3 |
120.582 |
|
C2 |
C4 |
C6 |
121.243 |
|
C2 |
C4 |
Cl7 |
119.622 |
|
C3 |
C5 |
C6 |
121.243 |
|
C3 |
C5 |
Cl8 |
119.622 |
|
C4 |
C6 |
C5 |
118.706 |
|
C6 |
C4 |
Cl7 |
119.134 |
|
C6 |
C5 |
Cl8 |
119.134 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
120.918 |
|
C1 |
C3 |
H11 |
120.918 |
|
C2 |
C1 |
H9 |
119.709 |
|
C3 |
C1 |
H9 |
119.709 |
|
C4 |
C2 |
H10 |
119.969 |
|
C4 |
C6 |
H12 |
120.647 |
|
C5 |
C3 |
H11 |
119.969 |
|
C5 |
C6 |
H12 |
120.647 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.