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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
CID/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6953 |
-0.0256 |
|
-0.0256 |
0.6953 |
0.0000 |
| C2 |
0.0000 |
-0.6953 |
-0.0256 |
|
-0.0256 |
-0.6953 |
0.0000 |
| C3 |
0.0000 |
1.3887 |
1.1811 |
|
1.1811 |
1.3887 |
0.0000 |
| C4 |
0.0000 |
-1.3887 |
1.1811 |
|
1.1811 |
-1.3887 |
0.0000 |
| C5 |
0.0000 |
0.6965 |
2.3855 |
|
2.3855 |
0.6965 |
0.0000 |
| C6 |
0.0000 |
-0.6965 |
2.3855 |
|
2.3855 |
-0.6965 |
0.0000 |
| Cl7 |
0.0000 |
1.6029 |
-1.5133 |
|
-1.5133 |
1.6029 |
0.0000 |
| Cl8 |
0.0000 |
-1.6029 |
-1.5133 |
|
-1.5133 |
-1.6029 |
0.0000 |
| H9 |
0.0000 |
2.4668 |
1.1636 |
|
1.1636 |
2.4668 |
0.0000 |
| H10 |
0.0000 |
-2.4668 |
1.1636 |
|
1.1636 |
-2.4668 |
0.0000 |
| H11 |
0.0000 |
1.2426 |
3.3158 |
|
3.3158 |
1.2426 |
0.0000 |
| H12 |
0.0000 |
-1.2426 |
3.3158 |
|
3.3158 |
-1.2426 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3907 |
1.3917 |
2.4082 |
2.4111 |
2.7840 |
1.7427 |
2.7377 |
2.1336 |
3.3783 |
3.3859 |
3.8627 |
| C2 |
1.3907 |
| 2.4082 |
1.3917 |
2.7840 |
2.4111 |
2.7377 |
1.7427 |
3.3783 |
2.1336 |
3.8627 |
3.3859 |
| C3 |
1.3917 |
2.4082 |
| 2.7775 |
1.3892 |
2.4081 |
2.7029 |
4.0261 |
1.0782 |
3.8555 |
2.1397 |
3.3883 |
| C4 |
2.4082 |
1.3917 |
2.7775 |
| 2.4081 |
1.3892 |
4.0261 |
2.7029 |
3.8555 |
1.0782 |
3.3883 |
2.1397 |
| C5 |
2.4111 |
2.7840 |
1.3892 |
2.4081 |
|
1.3930 |
4.0027 |
4.5263 |
2.1510 |
3.3911 |
1.0788 |
2.1507 |
| C6 |
2.7840 |
2.4111 |
2.4081 |
1.3892 |
1.3930 |
| 4.5263 |
4.0027 |
3.3911 |
2.1510 |
2.1507 |
1.0788 |
| Cl7 |
1.7427 |
2.7377 |
2.7029 |
4.0261 |
4.0027 |
4.5263 |
| 3.2058 |
2.8128 |
4.8711 |
4.8425 |
5.6051 |
| Cl8 |
2.7377 |
1.7427 |
4.0261 |
2.7029 |
4.5263 |
4.0027 |
3.2058 |
| 4.8711 |
2.8128 |
5.6051 |
4.8425 |
| H9 |
2.1336 |
3.3783 |
1.0782 |
3.8555 |
2.1510 |
3.3911 |
2.8128 |
4.8711 |
| 4.9335 |
2.4760 |
4.2885 |
| H10 |
3.3783 |
2.1336 |
3.8555 |
1.0782 |
3.3911 |
2.1510 |
4.8711 |
2.8128 |
4.9335 |
| 4.2885 |
2.4760 |
| H11 |
3.3859 |
3.8627 |
2.1397 |
3.3883 |
1.0788 |
2.1507 |
4.8425 |
5.6051 |
2.4760 |
4.2885 |
| 2.4851 |
| H12 |
3.8627 |
3.3859 |
3.3883 |
2.1397 |
2.1507 |
1.0788 |
5.6051 |
4.8425 |
4.2885 |
2.4760 |
2.4851 |
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Maximum atom distance is 5.6051Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.883 |
|
C1 |
C2 |
Cl8 |
121.386 |
|
C1 |
C3 |
C5 |
120.229 |
|
C2 |
C1 |
C3 |
119.883 |
|
C2 |
C1 |
Cl7 |
121.386 |
|
C2 |
C4 |
C6 |
120.229 |
|
C3 |
C1 |
Cl7 |
118.731 |
|
C3 |
C5 |
C6 |
119.888 |
|
C4 |
C2 |
Cl8 |
118.731 |
|
C4 |
C6 |
C5 |
119.888 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.953 |
|
C2 |
C4 |
H10 |
118.953 |
|
C3 |
C5 |
H11 |
119.700 |
|
C4 |
C6 |
H12 |
119.700 |
|
C5 |
C3 |
H9 |
120.819 |
|
C5 |
C6 |
H12 |
120.411 |
|
C6 |
C4 |
H10 |
120.819 |
|
C6 |
C5 |
H11 |
120.411 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.