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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
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7048 |
-0.0302 |
|
-0.0302 |
0.7048 |
0.0000 |
| C2 |
0.0000 |
-0.7048 |
-0.0302 |
|
-0.0302 |
-0.7048 |
0.0000 |
| C3 |
0.0000 |
1.4011 |
1.1886 |
|
1.1886 |
1.4011 |
0.0000 |
| C4 |
0.0000 |
-1.4011 |
1.1886 |
|
1.1886 |
-1.4011 |
0.0000 |
| C5 |
0.0000 |
0.7009 |
2.4001 |
|
2.4001 |
0.7009 |
0.0000 |
| C6 |
0.0000 |
-0.7009 |
2.4001 |
|
2.4001 |
-0.7009 |
0.0000 |
| Cl7 |
0.0000 |
1.6118 |
-1.5214 |
|
-1.5214 |
1.6118 |
0.0000 |
| Cl8 |
0.0000 |
-1.6118 |
-1.5214 |
|
-1.5214 |
-1.6118 |
0.0000 |
| H9 |
0.0000 |
2.4941 |
1.1704 |
|
1.1704 |
2.4941 |
0.0000 |
| H10 |
0.0000 |
-2.4941 |
1.1704 |
|
1.1704 |
-2.4941 |
0.0000 |
| H11 |
0.0000 |
1.2559 |
3.3430 |
|
3.3430 |
1.2559 |
0.0000 |
| H12 |
0.0000 |
-1.2559 |
3.3430 |
|
3.3430 |
-1.2559 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4096 |
1.4037 |
2.4332 |
2.4304 |
2.8076 |
1.7454 |
2.7551 |
2.1548 |
3.4169 |
3.4180 |
3.9017 |
| C2 |
1.4096 |
| 2.4332 |
1.4037 |
2.8076 |
2.4304 |
2.7551 |
1.7454 |
3.4169 |
2.1548 |
3.9017 |
3.4180 |
| C3 |
1.4037 |
2.4332 |
| 2.8021 |
1.3993 |
2.4261 |
2.7182 |
4.0524 |
1.0932 |
3.8952 |
2.1593 |
3.4206 |
| C4 |
2.4332 |
1.4037 |
2.8021 |
| 2.4261 |
1.3993 |
4.0524 |
2.7182 |
3.8952 |
1.0932 |
3.4206 |
2.1593 |
| C5 |
2.4304 |
2.8076 |
1.3993 |
2.4261 |
|
1.4018 |
4.0260 |
4.5527 |
2.1744 |
3.4235 |
1.0941 |
2.1721 |
| C6 |
2.8076 |
2.4304 |
2.4261 |
1.3993 |
1.4018 |
| 4.5527 |
4.0260 |
3.4235 |
2.1744 |
2.1721 |
1.0941 |
| Cl7 |
1.7454 |
2.7551 |
2.7182 |
4.0524 |
4.0260 |
4.5527 |
| 3.2236 |
2.8328 |
4.9097 |
4.8774 |
5.6468 |
| Cl8 |
2.7551 |
1.7454 |
4.0524 |
2.7182 |
4.5527 |
4.0260 |
3.2236 |
| 4.9097 |
2.8328 |
5.6468 |
4.8774 |
| H9 |
2.1548 |
3.4169 |
1.0932 |
3.8952 |
2.1744 |
3.4235 |
2.8328 |
4.9097 |
| 4.9883 |
2.5007 |
4.3339 |
| H10 |
3.4169 |
2.1548 |
3.8952 |
1.0932 |
3.4235 |
2.1744 |
4.9097 |
2.8328 |
4.9883 |
| 4.3339 |
2.5007 |
| H11 |
3.4180 |
3.9017 |
2.1593 |
3.4206 |
1.0941 |
2.1721 |
4.8774 |
5.6468 |
2.5007 |
4.3339 |
| 2.5118 |
| H12 |
3.9017 |
3.4180 |
3.4206 |
2.1593 |
2.1721 |
1.0941 |
5.6468 |
4.8774 |
4.3339 |
2.5007 |
2.5118 |
|
Maximum atom distance is 5.6468Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.736 |
|
C1 |
C2 |
Cl8 |
121.309 |
|
C1 |
C3 |
C5 |
120.240 |
|
C2 |
C1 |
C3 |
119.736 |
|
C2 |
C1 |
Cl7 |
121.309 |
|
C2 |
C4 |
C6 |
120.240 |
|
C3 |
C1 |
Cl7 |
118.955 |
|
C3 |
C5 |
C6 |
120.024 |
|
C4 |
C2 |
Cl8 |
118.955 |
|
C4 |
C6 |
C5 |
120.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.782 |
|
C2 |
C4 |
H10 |
118.782 |
|
C3 |
C5 |
H11 |
119.493 |
|
C4 |
C6 |
H12 |
119.493 |
|
C5 |
C3 |
H9 |
120.978 |
|
C5 |
C6 |
H12 |
120.483 |
|
C6 |
C4 |
H10 |
120.978 |
|
C6 |
C5 |
H11 |
120.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.