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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
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 |
0.7000 |
-0.0303 |
|
-0.0303 |
0.7000 |
0.0000 |
| C2 |
0.0000 |
-0.7000 |
-0.0303 |
|
-0.0303 |
-0.7000 |
0.0000 |
| C3 |
0.0000 |
1.3922 |
1.1811 |
|
1.1811 |
1.3922 |
0.0000 |
| C4 |
0.0000 |
-1.3922 |
1.1811 |
|
1.1811 |
-1.3922 |
0.0000 |
| C5 |
0.0000 |
0.6968 |
2.3857 |
|
2.3857 |
0.6968 |
0.0000 |
| C6 |
0.0000 |
-0.6968 |
2.3857 |
|
2.3857 |
-0.6968 |
0.0000 |
| Cl7 |
0.0000 |
1.6038 |
-1.5121 |
|
-1.5121 |
1.6038 |
0.0000 |
| Cl8 |
0.0000 |
-1.6038 |
-1.5121 |
|
-1.5121 |
-1.6038 |
0.0000 |
| H9 |
0.0000 |
2.4773 |
1.1642 |
|
1.1642 |
2.4773 |
0.0000 |
| H10 |
0.0000 |
-2.4773 |
1.1642 |
|
1.1642 |
-2.4773 |
0.0000 |
| H11 |
0.0000 |
1.2473 |
3.3220 |
|
3.3220 |
1.2473 |
0.0000 |
| H12 |
0.0000 |
-1.2473 |
3.3220 |
|
3.3220 |
-1.2473 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4000 |
1.3952 |
2.4176 |
2.4160 |
2.7907 |
1.7357 |
2.7392 |
2.1414 |
3.3944 |
3.3967 |
3.8768 |
| C2 |
1.4000 |
| 2.4176 |
1.3952 |
2.7907 |
2.4160 |
2.7392 |
1.7357 |
3.3944 |
2.1414 |
3.8768 |
3.3967 |
| C3 |
1.3952 |
2.4176 |
| 2.7843 |
1.3909 |
2.4113 |
2.7015 |
4.0286 |
1.0853 |
3.8695 |
2.1457 |
3.3986 |
| C4 |
2.4176 |
1.3952 |
2.7843 |
| 2.4113 |
1.3909 |
4.0286 |
2.7015 |
3.8695 |
1.0853 |
3.3986 |
2.1457 |
| C5 |
2.4160 |
2.7907 |
1.3909 |
2.4113 |
|
1.3935 |
4.0019 |
4.5261 |
2.1593 |
3.4010 |
1.0862 |
2.1578 |
| C6 |
2.7907 |
2.4160 |
2.4113 |
1.3909 |
1.3935 |
| 4.5261 |
4.0019 |
3.4010 |
2.1593 |
2.1578 |
1.0862 |
| Cl7 |
1.7357 |
2.7392 |
2.7015 |
4.0286 |
4.0019 |
4.5261 |
| 3.2077 |
2.8152 |
4.8804 |
4.8472 |
5.6123 |
| Cl8 |
2.7392 |
1.7357 |
4.0286 |
2.7015 |
4.5261 |
4.0019 |
3.2077 |
| 4.8804 |
2.8152 |
5.6123 |
4.8472 |
| H9 |
2.1414 |
3.3944 |
1.0853 |
3.8695 |
2.1593 |
3.4010 |
2.8152 |
4.8804 |
| 4.9546 |
2.4837 |
4.3045 |
| H10 |
3.3944 |
2.1414 |
3.8695 |
1.0853 |
3.4010 |
2.1593 |
4.8804 |
2.8152 |
4.9546 |
| 4.3045 |
2.4837 |
| H11 |
3.3967 |
3.8768 |
2.1457 |
3.3986 |
1.0862 |
2.1578 |
4.8472 |
5.6123 |
2.4837 |
4.3045 |
| 2.4947 |
| H12 |
3.8768 |
3.3967 |
3.3986 |
2.1457 |
2.1578 |
1.0862 |
5.6123 |
4.8472 |
4.3045 |
2.4837 |
2.4947 |
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Maximum atom distance is 5.6123Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.742 |
|
C1 |
C2 |
Cl8 |
121.381 |
|
C1 |
C3 |
C5 |
120.259 |
|
C2 |
C1 |
C3 |
119.742 |
|
C2 |
C1 |
Cl7 |
121.381 |
|
C2 |
C4 |
C6 |
120.259 |
|
C3 |
C1 |
Cl7 |
118.877 |
|
C3 |
C5 |
C6 |
119.999 |
|
C4 |
C2 |
Cl8 |
118.877 |
|
C4 |
C6 |
C5 |
119.999 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.848 |
|
C2 |
C4 |
H10 |
118.848 |
|
C3 |
C5 |
H11 |
119.544 |
|
C4 |
C6 |
H12 |
119.544 |
|
C5 |
C3 |
H9 |
120.893 |
|
C5 |
C6 |
H12 |
120.457 |
|
C6 |
C4 |
H10 |
120.893 |
|
C6 |
C5 |
H11 |
120.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.