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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
HSEh1PBE/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6975 |
-0.0295 |
|
-0.0295 |
0.6975 |
0.0000 |
| C2 |
0.0000 |
-0.6975 |
-0.0295 |
|
-0.0295 |
-0.6975 |
0.0000 |
| C3 |
0.0000 |
1.3874 |
1.1776 |
|
1.1776 |
1.3874 |
0.0000 |
| C4 |
0.0000 |
-1.3874 |
1.1776 |
|
1.1776 |
-1.3874 |
0.0000 |
| C5 |
0.0000 |
0.6946 |
2.3785 |
|
2.3785 |
0.6946 |
0.0000 |
| C6 |
0.0000 |
-0.6946 |
2.3785 |
|
2.3785 |
-0.6946 |
0.0000 |
| Cl7 |
0.0000 |
1.5965 |
-1.5077 |
|
-1.5077 |
1.5965 |
0.0000 |
| Cl8 |
0.0000 |
-1.5965 |
-1.5077 |
|
-1.5077 |
-1.5965 |
0.0000 |
| H9 |
0.0000 |
2.4704 |
1.1590 |
|
1.1590 |
2.4704 |
0.0000 |
| H10 |
0.0000 |
-2.4704 |
1.1590 |
|
1.1590 |
-2.4704 |
0.0000 |
| H11 |
0.0000 |
1.2442 |
3.3127 |
|
3.3127 |
1.2442 |
0.0000 |
| H12 |
0.0000 |
-1.2442 |
3.3127 |
|
3.3127 |
-1.2442 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3950 |
1.3903 |
2.4091 |
2.4080 |
2.7814 |
1.7301 |
2.7290 |
2.1345 |
3.3835 |
3.3867 |
3.8653 |
| C2 |
1.3950 |
| 2.4091 |
1.3903 |
2.7814 |
2.4080 |
2.7290 |
1.7301 |
3.3835 |
2.1345 |
3.8653 |
3.3867 |
| C3 |
1.3903 |
2.4091 |
| 2.7747 |
1.3864 |
2.4035 |
2.6934 |
4.0142 |
1.0832 |
3.8578 |
2.1399 |
3.3888 |
| C4 |
2.4091 |
1.3903 |
2.7747 |
| 2.4035 |
1.3864 |
4.0142 |
2.6934 |
3.8578 |
1.0832 |
3.3888 |
2.1399 |
| C5 |
2.4080 |
2.7814 |
1.3864 |
2.4035 |
|
1.3893 |
3.9894 |
4.5112 |
2.1541 |
3.3918 |
1.0839 |
2.1522 |
| C6 |
2.7814 |
2.4080 |
2.4035 |
1.3864 |
1.3893 |
| 4.5112 |
3.9894 |
3.3918 |
2.1541 |
2.1522 |
1.0839 |
| Cl7 |
1.7301 |
2.7290 |
2.6934 |
4.0142 |
3.9894 |
4.5112 |
| 3.1930 |
2.8063 |
4.8632 |
4.8333 |
5.5952 |
| Cl8 |
2.7290 |
1.7301 |
4.0142 |
2.6934 |
4.5112 |
3.9894 |
3.1930 |
| 4.8632 |
2.8063 |
5.5952 |
4.8333 |
| H9 |
2.1345 |
3.3835 |
1.0832 |
3.8578 |
2.1541 |
3.3918 |
2.8063 |
4.8632 |
| 4.9408 |
2.4783 |
4.2938 |
| H10 |
3.3835 |
2.1345 |
3.8578 |
1.0832 |
3.3918 |
2.1541 |
4.8632 |
2.8063 |
4.9408 |
| 4.2938 |
2.4783 |
| H11 |
3.3867 |
3.8653 |
2.1399 |
3.3888 |
1.0839 |
2.1522 |
4.8333 |
5.5952 |
2.4783 |
4.2938 |
| 2.4884 |
| H12 |
3.8653 |
3.3867 |
3.3888 |
2.1399 |
2.1522 |
1.0839 |
5.5952 |
4.8333 |
4.2938 |
2.4783 |
2.4884 |
|
Maximum atom distance is 5.5952Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.748 |
|
C1 |
C2 |
Cl8 |
121.308 |
|
C1 |
C3 |
C5 |
120.273 |
|
C2 |
C1 |
C3 |
119.748 |
|
C2 |
C1 |
Cl7 |
121.308 |
|
C2 |
C4 |
C6 |
120.273 |
|
C3 |
C1 |
Cl7 |
118.944 |
|
C3 |
C5 |
C6 |
119.978 |
|
C4 |
C2 |
Cl8 |
118.944 |
|
C4 |
C6 |
C5 |
119.978 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.768 |
|
C2 |
C4 |
H10 |
118.768 |
|
C3 |
C5 |
H11 |
119.557 |
|
C4 |
C6 |
H12 |
119.557 |
|
C5 |
C3 |
H9 |
120.959 |
|
C5 |
C6 |
H12 |
120.464 |
|
C6 |
C4 |
H10 |
120.959 |
|
C6 |
C5 |
H11 |
120.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.