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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 (1,3-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0909 |
|
2.0909 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2207 |
1.4007 |
|
1.4007 |
0.0000 |
1.2207 |
| C3 |
0.0000 |
-1.2207 |
1.4007 |
|
1.4007 |
0.0000 |
-1.2207 |
| C4 |
0.0000 |
1.2006 |
-0.0005 |
|
-0.0005 |
0.0000 |
1.2006 |
| C5 |
0.0000 |
-1.2006 |
-0.0005 |
|
-0.0005 |
0.0000 |
-1.2006 |
| C6 |
0.0000 |
0.0000 |
-0.7237 |
|
-0.7237 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7290 |
-0.8895 |
|
-0.8895 |
0.0000 |
2.7290 |
| Cl8 |
0.0000 |
-2.7290 |
-0.8895 |
|
-0.8895 |
0.0000 |
-2.7290 |
| H9 |
0.0000 |
0.0000 |
3.1822 |
|
3.1822 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1702 |
1.9338 |
|
1.9338 |
0.0000 |
2.1702 |
| H11 |
0.0000 |
-2.1702 |
1.9338 |
|
1.9338 |
0.0000 |
-2.1702 |
| H12 |
0.0000 |
0.0000 |
-1.8115 |
|
-1.8115 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4023 |
1.4023 |
2.4116 |
2.4116 |
2.8146 |
4.0411 |
4.0411 |
1.0913 |
2.1759 |
2.1759 |
3.9024 |
| C2 |
1.4023 |
| 2.4414 |
1.4014 |
2.7975 |
2.4501 |
2.7422 |
4.5656 |
2.1596 |
1.0890 |
3.4326 |
3.4363 |
| C3 |
1.4023 |
2.4414 |
| 2.7975 |
1.4014 |
2.4501 |
4.5656 |
2.7422 |
2.1596 |
3.4326 |
1.0890 |
3.4363 |
| C4 |
2.4116 |
1.4014 |
2.7975 |
| 2.4013 |
1.4016 |
1.7681 |
4.0289 |
3.4017 |
2.1637 |
3.8864 |
2.1728 |
| C5 |
2.4116 |
2.7975 |
1.4014 |
2.4013 |
|
1.4016 |
4.0289 |
1.7681 |
3.4017 |
3.8864 |
2.1637 |
2.1728 |
| C6 |
2.8146 |
2.4501 |
2.4501 |
1.4016 |
1.4016 |
| 2.7340 |
2.7340 |
3.9059 |
3.4310 |
3.4310 |
1.0878 |
| Cl7 |
4.0411 |
2.7422 |
4.5656 |
1.7681 |
4.0289 |
2.7340 |
| 5.4579 |
4.9016 |
2.8780 |
5.6545 |
2.8805 |
| Cl8 |
4.0411 |
4.5656 |
2.7422 |
4.0289 |
1.7681 |
2.7340 |
5.4579 |
| 4.9016 |
5.6545 |
2.8780 |
2.8805 |
| H9 |
1.0913 |
2.1596 |
2.1596 |
3.4017 |
3.4017 |
3.9059 |
4.9016 |
4.9016 |
| 2.5037 |
2.5037 |
4.9937 |
| H10 |
2.1759 |
1.0890 |
3.4326 |
2.1637 |
3.8864 |
3.4310 |
2.8780 |
5.6545 |
2.5037 |
| 4.3405 |
4.3286 |
| H11 |
2.1759 |
3.4326 |
1.0890 |
3.8864 |
2.1637 |
3.4310 |
5.6545 |
2.8780 |
2.5037 |
4.3405 |
| 4.3286 |
| H12 |
3.9024 |
3.4363 |
3.4363 |
2.1728 |
2.1728 |
1.0878 |
2.8805 |
2.8805 |
4.9937 |
4.3286 |
4.3286 |
|
Maximum atom distance is 5.6545Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.665 |
|
C1 |
C3 |
C5 |
118.665 |
|
C2 |
C1 |
C3 |
121.029 |
|
C2 |
C4 |
C6 |
121.881 |
|
C2 |
C4 |
Cl7 |
119.364 |
|
C3 |
C5 |
C6 |
121.881 |
|
C3 |
C5 |
Cl8 |
119.364 |
|
C4 |
C6 |
C5 |
117.878 |
|
C6 |
C4 |
Cl7 |
118.754 |
|
C6 |
C5 |
Cl8 |
118.754 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.204 |
|
C1 |
C3 |
H11 |
121.204 |
|
C2 |
C1 |
H9 |
119.486 |
|
C3 |
C1 |
H9 |
119.486 |
|
C4 |
C2 |
H10 |
120.131 |
|
C4 |
C6 |
H12 |
121.061 |
|
C5 |
C3 |
H11 |
120.131 |
|
C5 |
C6 |
H12 |
121.061 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.