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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 (1,2-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6941 |
-0.0267 |
|
-0.0267 |
0.6941 |
0.0000 |
| C2 |
0.0000 |
-0.6941 |
-0.0267 |
|
-0.0267 |
-0.6941 |
0.0000 |
| C3 |
0.0000 |
1.3863 |
1.1774 |
|
1.1774 |
1.3863 |
0.0000 |
| C4 |
0.0000 |
-1.3863 |
1.1774 |
|
1.1774 |
-1.3863 |
0.0000 |
| C5 |
0.0000 |
0.6944 |
2.3769 |
|
2.3769 |
0.6944 |
0.0000 |
| C6 |
0.0000 |
-0.6944 |
2.3769 |
|
2.3769 |
-0.6944 |
0.0000 |
| Cl7 |
0.0000 |
1.6074 |
-1.5080 |
|
-1.5080 |
1.6074 |
0.0000 |
| Cl8 |
0.0000 |
-1.6074 |
-1.5080 |
|
-1.5080 |
-1.6074 |
0.0000 |
| H9 |
0.0000 |
2.4646 |
1.1622 |
|
1.1622 |
2.4646 |
0.0000 |
| H10 |
0.0000 |
-2.4646 |
1.1622 |
|
1.1622 |
-2.4646 |
0.0000 |
| H11 |
0.0000 |
1.2409 |
3.3081 |
|
3.3081 |
1.2409 |
0.0000 |
| H12 |
0.0000 |
-1.2409 |
3.3081 |
|
3.3081 |
-1.2409 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3882 |
1.3889 |
2.4038 |
2.4036 |
2.7758 |
1.7402 |
2.7370 |
2.1326 |
3.3750 |
3.3794 |
3.8556 |
| C2 |
1.3882 |
| 2.4038 |
1.3889 |
2.7758 |
2.4036 |
2.7370 |
1.7402 |
3.3750 |
2.1326 |
3.8556 |
3.3794 |
| C3 |
1.3889 |
2.4038 |
| 2.7726 |
1.3847 |
2.4017 |
2.6945 |
4.0216 |
1.0784 |
3.8509 |
2.1356 |
3.3826 |
| C4 |
2.4038 |
1.3889 |
2.7726 |
| 2.4017 |
1.3847 |
4.0216 |
2.6945 |
3.8509 |
1.0784 |
3.3826 |
2.1356 |
| C5 |
2.4036 |
2.7758 |
1.3847 |
2.4017 |
|
1.3889 |
3.9907 |
4.5156 |
2.1468 |
3.3844 |
1.0797 |
2.1477 |
| C6 |
2.7758 |
2.4036 |
2.4017 |
1.3847 |
1.3889 |
| 4.5156 |
3.9907 |
3.3844 |
2.1468 |
2.1477 |
1.0797 |
| Cl7 |
1.7402 |
2.7370 |
2.6945 |
4.0216 |
3.9907 |
4.5156 |
| 3.2148 |
2.8044 |
4.8694 |
4.8300 |
5.5953 |
| Cl8 |
2.7370 |
1.7402 |
4.0216 |
2.6945 |
4.5156 |
3.9907 |
3.2148 |
| 4.8694 |
2.8044 |
5.5953 |
4.8300 |
| H9 |
2.1326 |
3.3750 |
1.0784 |
3.8509 |
2.1468 |
3.3844 |
2.8044 |
4.8694 |
| 4.9291 |
2.4702 |
4.2820 |
| H10 |
3.3750 |
2.1326 |
3.8509 |
1.0784 |
3.3844 |
2.1468 |
4.8694 |
2.8044 |
4.9291 |
| 4.2820 |
2.4702 |
| H11 |
3.3794 |
3.8556 |
2.1356 |
3.3826 |
1.0797 |
2.1477 |
4.8300 |
5.5953 |
2.4702 |
4.2820 |
| 2.4818 |
| H12 |
3.8556 |
3.3794 |
3.3826 |
2.1356 |
2.1477 |
1.0797 |
5.5953 |
4.8300 |
4.2820 |
2.4702 |
2.4818 |
|
Maximum atom distance is 5.5953Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.892 |
|
C1 |
C2 |
Cl8 |
121.657 |
|
C1 |
C3 |
C5 |
120.130 |
|
C2 |
C1 |
C3 |
119.892 |
|
C2 |
C1 |
Cl7 |
121.657 |
|
C2 |
C4 |
C6 |
120.130 |
|
C3 |
C1 |
Cl7 |
118.450 |
|
C3 |
C5 |
C6 |
119.978 |
|
C4 |
C2 |
Cl8 |
118.450 |
|
C4 |
C6 |
C5 |
119.978 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.086 |
|
C2 |
C4 |
H10 |
119.086 |
|
C3 |
C5 |
H11 |
119.617 |
|
C4 |
C6 |
H12 |
119.617 |
|
C5 |
C3 |
H9 |
120.784 |
|
C5 |
C6 |
H12 |
120.405 |
|
C6 |
C4 |
H10 |
120.784 |
|
C6 |
C5 |
H11 |
120.405 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.