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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
BLYP/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7060 |
-0.0245 |
|
-0.0245 |
0.7060 |
0.0000 |
| C2 |
0.0000 |
-0.7060 |
-0.0245 |
|
-0.0245 |
-0.7060 |
0.0000 |
| C3 |
0.0000 |
1.4051 |
1.1967 |
|
1.1967 |
1.4051 |
0.0000 |
| C4 |
0.0000 |
-1.4051 |
1.1967 |
|
1.1967 |
-1.4051 |
0.0000 |
| C5 |
0.0000 |
0.7026 |
2.4112 |
|
2.4112 |
0.7026 |
0.0000 |
| C6 |
0.0000 |
-0.7026 |
2.4112 |
|
2.4112 |
-0.7026 |
0.0000 |
| Cl7 |
0.0000 |
1.6298 |
-1.5313 |
|
-1.5313 |
1.6298 |
0.0000 |
| Cl8 |
0.0000 |
-1.6298 |
-1.5313 |
|
-1.5313 |
-1.6298 |
0.0000 |
| H9 |
0.0000 |
2.4959 |
1.1799 |
|
1.1799 |
2.4959 |
0.0000 |
| H10 |
0.0000 |
-2.4959 |
1.1799 |
|
1.1799 |
-2.4959 |
0.0000 |
| H11 |
0.0000 |
1.2564 |
3.3526 |
|
3.3526 |
1.2564 |
0.0000 |
| H12 |
0.0000 |
-1.2564 |
3.3526 |
|
3.3526 |
-1.2564 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4119 |
1.4071 |
2.4388 |
2.4357 |
2.8136 |
1.7675 |
2.7796 |
2.1575 |
3.4209 |
3.4217 |
3.9059 |
| C2 |
1.4119 |
| 2.4388 |
1.4071 |
2.8136 |
2.4357 |
2.7796 |
1.7675 |
3.4209 |
2.1575 |
3.9059 |
3.4217 |
| C3 |
1.4071 |
2.4388 |
| 2.8101 |
1.4030 |
2.4325 |
2.7372 |
4.0807 |
1.0910 |
3.9010 |
2.1610 |
3.4251 |
| C4 |
2.4388 |
1.4071 |
2.8101 |
| 2.4325 |
1.4030 |
4.0807 |
2.7372 |
3.9010 |
1.0910 |
3.4251 |
2.1610 |
| C5 |
2.4357 |
2.8136 |
1.4030 |
2.4325 |
|
1.4052 |
4.0501 |
4.5808 |
2.1754 |
3.4273 |
1.0922 |
2.1734 |
| C6 |
2.8136 |
2.4357 |
2.4325 |
1.4030 |
1.4052 |
| 4.5808 |
4.0501 |
3.4273 |
2.1754 |
2.1734 |
1.0922 |
| Cl7 |
1.7675 |
2.7796 |
2.7372 |
4.0807 |
4.0501 |
4.5808 |
| 3.2596 |
2.8462 |
4.9369 |
4.8982 |
5.6730 |
| Cl8 |
2.7796 |
1.7675 |
4.0807 |
2.7372 |
4.5808 |
4.0501 |
3.2596 |
| 4.9369 |
2.8462 |
5.6730 |
4.8982 |
| H9 |
2.1575 |
3.4209 |
1.0910 |
3.9010 |
2.1754 |
3.4273 |
2.8462 |
4.9369 |
| 4.9919 |
2.5014 |
4.3360 |
| H10 |
3.4209 |
2.1575 |
3.9010 |
1.0910 |
3.4273 |
2.1754 |
4.9369 |
2.8462 |
4.9919 |
| 4.3360 |
2.5014 |
| H11 |
3.4217 |
3.9059 |
2.1610 |
3.4251 |
1.0922 |
2.1734 |
4.8982 |
5.6730 |
2.5014 |
4.3360 |
| 2.5128 |
| H12 |
3.9059 |
3.4217 |
3.4251 |
2.1610 |
2.1734 |
1.0922 |
5.6730 |
4.8982 |
4.3360 |
2.5014 |
2.5128 |
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Maximum atom distance is 5.6730Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.790 |
|
C1 |
C2 |
Cl8 |
121.513 |
|
C1 |
C3 |
C5 |
120.164 |
|
C2 |
C1 |
C3 |
119.790 |
|
C2 |
C1 |
Cl7 |
121.513 |
|
C2 |
C4 |
C6 |
120.164 |
|
C3 |
C1 |
Cl7 |
118.696 |
|
C3 |
C5 |
C6 |
120.046 |
|
C4 |
C2 |
Cl8 |
118.696 |
|
C4 |
C6 |
C5 |
120.046 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.909 |
|
C2 |
C4 |
H10 |
118.909 |
|
C3 |
C5 |
H11 |
119.488 |
|
C4 |
C6 |
H12 |
119.488 |
|
C5 |
C3 |
H9 |
120.927 |
|
C5 |
C6 |
H12 |
120.467 |
|
C6 |
C4 |
H10 |
120.927 |
|
C6 |
C5 |
H11 |
120.467 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.