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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0749 |
|
2.0749 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2125 |
1.3892 |
|
1.3892 |
0.0000 |
1.2125 |
| C3 |
0.0000 |
-1.2125 |
1.3892 |
|
1.3892 |
0.0000 |
-1.2125 |
| C4 |
0.0000 |
1.1952 |
-0.0035 |
|
-0.0035 |
0.0000 |
1.1952 |
| C5 |
0.0000 |
-1.1952 |
-0.0035 |
|
-0.0035 |
0.0000 |
-1.1952 |
| C6 |
0.0000 |
0.0000 |
-0.7182 |
|
-0.7182 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7022 |
-0.8815 |
|
-0.8815 |
0.0000 |
2.7022 |
| Cl8 |
0.0000 |
-2.7022 |
-0.8815 |
|
-0.8815 |
0.0000 |
-2.7022 |
| H9 |
0.0000 |
0.0000 |
3.1613 |
|
3.1613 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1572 |
1.9222 |
|
1.9222 |
0.0000 |
2.1572 |
| H11 |
0.0000 |
-2.1572 |
1.9222 |
|
1.9222 |
0.0000 |
-2.1572 |
| H12 |
0.0000 |
0.0000 |
-1.8021 |
|
-1.8021 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3929 |
1.3929 |
2.3975 |
2.3975 |
2.7931 |
4.0053 |
4.0053 |
1.0865 |
2.1626 |
2.1626 |
3.8770 |
| C2 |
1.3929 |
| 2.4249 |
1.3927 |
2.7814 |
2.4313 |
2.7157 |
4.5255 |
2.1472 |
1.0848 |
3.4116 |
3.4138 |
| C3 |
1.3929 |
2.4249 |
| 2.7814 |
1.3927 |
2.4313 |
4.5255 |
2.7157 |
2.1472 |
3.4116 |
1.0848 |
3.4138 |
| C4 |
2.3975 |
1.3927 |
2.7814 |
| 2.3905 |
1.3927 |
1.7441 |
3.9951 |
3.3830 |
2.1526 |
3.8662 |
2.1596 |
| C5 |
2.3975 |
2.7814 |
1.3927 |
2.3905 |
|
1.3927 |
3.9951 |
1.7441 |
3.3830 |
3.8662 |
2.1526 |
2.1596 |
| C6 |
2.7931 |
2.4313 |
2.4313 |
1.3927 |
1.3927 |
| 2.7071 |
2.7071 |
3.8796 |
3.4096 |
3.4096 |
1.0839 |
| Cl7 |
4.0053 |
2.7157 |
4.5255 |
1.7441 |
3.9951 |
2.7071 |
| 5.4044 |
4.8628 |
2.8562 |
5.6102 |
2.8547 |
| Cl8 |
4.0053 |
4.5255 |
2.7157 |
3.9951 |
1.7441 |
2.7071 |
5.4044 |
| 4.8628 |
5.6102 |
2.8562 |
2.8547 |
| H9 |
1.0865 |
2.1472 |
2.1472 |
3.3830 |
3.3830 |
3.8796 |
4.8628 |
4.8628 |
| 2.4878 |
2.4878 |
4.9634 |
| H10 |
2.1626 |
1.0848 |
3.4116 |
2.1526 |
3.8662 |
3.4096 |
2.8562 |
5.6102 |
2.4878 |
| 4.3145 |
4.3040 |
| H11 |
2.1626 |
3.4116 |
1.0848 |
3.8662 |
2.1526 |
3.4096 |
5.6102 |
2.8562 |
2.4878 |
4.3145 |
| 4.3040 |
| H12 |
3.8770 |
3.4138 |
3.4138 |
2.1596 |
2.1596 |
1.0839 |
2.8547 |
2.8547 |
4.9634 |
4.3040 |
4.3040 |
|
Maximum atom distance is 5.6102Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.782 |
|
C1 |
C3 |
C5 |
118.782 |
|
C2 |
C1 |
C3 |
121.020 |
|
C2 |
C4 |
C6 |
121.589 |
|
C2 |
C4 |
Cl7 |
119.520 |
|
C3 |
C5 |
C6 |
121.589 |
|
C3 |
C5 |
Cl8 |
119.520 |
|
C4 |
C6 |
C5 |
118.238 |
|
C6 |
C4 |
Cl7 |
118.891 |
|
C6 |
C5 |
Cl8 |
118.891 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.078 |
|
C1 |
C3 |
H11 |
121.078 |
|
C2 |
C1 |
H9 |
119.490 |
|
C3 |
C1 |
H9 |
119.490 |
|
C4 |
C2 |
H10 |
120.141 |
|
C4 |
C6 |
H12 |
120.881 |
|
C5 |
C3 |
H11 |
120.141 |
|
C5 |
C6 |
H12 |
120.881 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.