|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CISD/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6955 |
-0.0256 |
|
-0.0256 |
0.6955 |
0.0000 |
| C2 |
0.0000 |
-0.6955 |
-0.0256 |
|
-0.0256 |
-0.6955 |
0.0000 |
| C3 |
0.0000 |
1.3892 |
1.1814 |
|
1.1814 |
1.3892 |
0.0000 |
| C4 |
0.0000 |
-1.3892 |
1.1814 |
|
1.1814 |
-1.3892 |
0.0000 |
| C5 |
0.0000 |
0.6967 |
2.3860 |
|
2.3860 |
0.6967 |
0.0000 |
| C6 |
0.0000 |
-0.6967 |
2.3860 |
|
2.3860 |
-0.6967 |
0.0000 |
| Cl7 |
0.0000 |
1.6034 |
-1.5136 |
|
-1.5136 |
1.6034 |
0.0000 |
| Cl8 |
0.0000 |
-1.6034 |
-1.5136 |
|
-1.5136 |
-1.6034 |
0.0000 |
| H9 |
0.0000 |
2.4673 |
1.1638 |
|
1.1638 |
2.4673 |
0.0000 |
| H10 |
0.0000 |
-2.4673 |
1.1638 |
|
1.1638 |
-2.4673 |
0.0000 |
| H11 |
0.0000 |
1.2429 |
3.3165 |
|
3.3165 |
1.2429 |
0.0000 |
| H12 |
0.0000 |
-1.2429 |
3.3165 |
|
3.3165 |
-1.2429 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3910 |
1.3921 |
2.4089 |
2.4116 |
2.7846 |
1.7431 |
2.7385 |
2.1339 |
3.3790 |
3.3866 |
3.8635 |
| C2 |
1.3910 |
| 2.4089 |
1.3921 |
2.7846 |
2.4116 |
2.7385 |
1.7431 |
3.3790 |
2.1339 |
3.8635 |
3.3866 |
| C3 |
1.3921 |
2.4089 |
| 2.7783 |
1.3895 |
2.4087 |
2.7035 |
4.0272 |
1.0783 |
3.8565 |
2.1401 |
3.3891 |
| C4 |
2.4089 |
1.3921 |
2.7783 |
| 2.4087 |
1.3895 |
4.0272 |
2.7035 |
3.8565 |
1.0783 |
3.3891 |
2.1401 |
| C5 |
2.4116 |
2.7846 |
1.3895 |
2.4087 |
|
1.3934 |
4.0037 |
4.5274 |
2.1515 |
3.3919 |
1.0789 |
2.1512 |
| C6 |
2.7846 |
2.4116 |
2.4087 |
1.3895 |
1.3934 |
| 4.5274 |
4.0037 |
3.3919 |
2.1515 |
2.1512 |
1.0789 |
| Cl7 |
1.7431 |
2.7385 |
2.7035 |
4.0272 |
4.0037 |
4.5274 |
| 3.2067 |
2.8133 |
4.8722 |
4.8435 |
5.6063 |
| Cl8 |
2.7385 |
1.7431 |
4.0272 |
2.7035 |
4.5274 |
4.0037 |
3.2067 |
| 4.8722 |
2.8133 |
5.6063 |
4.8435 |
| H9 |
2.1339 |
3.3790 |
1.0783 |
3.8565 |
2.1515 |
3.3919 |
2.8133 |
4.8722 |
| 4.9345 |
2.4766 |
4.2894 |
| H10 |
3.3790 |
2.1339 |
3.8565 |
1.0783 |
3.3919 |
2.1515 |
4.8722 |
2.8133 |
4.9345 |
| 4.2894 |
2.4766 |
| H11 |
3.3866 |
3.8635 |
2.1401 |
3.3891 |
1.0789 |
2.1512 |
4.8435 |
5.6063 |
2.4766 |
4.2894 |
| 2.4857 |
| H12 |
3.8635 |
3.3866 |
3.3891 |
2.1401 |
2.1512 |
1.0789 |
5.6063 |
4.8435 |
4.2894 |
2.4766 |
2.4857 |
|
Maximum atom distance is 5.6063Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.886 |
|
C1 |
C2 |
Cl8 |
121.387 |
|
C1 |
C3 |
C5 |
120.223 |
|
C2 |
C1 |
C3 |
119.886 |
|
C2 |
C1 |
Cl7 |
121.387 |
|
C2 |
C4 |
C6 |
120.223 |
|
C3 |
C1 |
Cl7 |
118.727 |
|
C3 |
C5 |
C6 |
119.891 |
|
C4 |
C2 |
Cl8 |
118.727 |
|
C4 |
C6 |
C5 |
119.891 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.949 |
|
C2 |
C4 |
H10 |
118.949 |
|
C3 |
C5 |
H11 |
119.697 |
|
C4 |
C6 |
H12 |
119.697 |
|
C5 |
C3 |
H9 |
120.827 |
|
C5 |
C6 |
H12 |
120.412 |
|
C6 |
C4 |
H10 |
120.827 |
|
C6 |
C5 |
H11 |
120.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.