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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 CHCl2CHO (dichloroacetaldehyde)
1A C1
1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3876 |
-0.0150 |
0.0000 |
|
-0.0642 |
0.3823 |
-0.0150 |
| C2 |
-0.1719 |
1.4102 |
0.0000 |
|
0.0285 |
-0.1695 |
1.4102 |
| H3 |
1.4632 |
-0.0003 |
0.0000 |
|
-0.2422 |
1.4430 |
-0.0003 |
| Cl4 |
-0.1719 |
-0.8444 |
1.4731 |
|
1.4812 |
0.0743 |
-0.8444 |
| Cl5 |
-0.1719 |
-0.8444 |
-1.4731 |
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-1.4243 |
-0.4134 |
-0.8444 |
| O6 |
0.5438 |
2.3570 |
0.0000 |
|
-0.0900 |
0.5363 |
2.3570 |
| H7 |
-1.2623 |
1.4816 |
0.0000 |
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0.2089 |
-1.2449 |
1.4816 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5311 |
1.0757 |
1.7807 |
1.7807 |
2.3771 |
2.2276 |
| C2 |
1.5311 |
| 2.1594 |
2.6931 |
2.6931 |
1.1868 |
1.0927 |
| H3 |
1.0757 |
2.1594 |
| 2.3571 |
2.3571 |
2.5302 |
3.1023 |
| Cl4 |
1.7807 |
2.6931 |
2.3571 |
| 2.9461 |
3.5959 |
2.9612 |
| Cl5 |
1.7807 |
2.6931 |
2.3571 |
2.9461 |
| 3.5959 |
2.9612 |
| O6 |
2.3771 |
1.1868 |
2.5302 |
3.5959 |
3.5959 |
| 2.0070 |
| H7 |
2.2276 |
1.0927 |
3.1023 |
2.9612 |
2.9612 |
2.0070 |
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Maximum atom distance is 3.5959Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.479 |
|
C2 |
C1 |
Cl4 |
108.584 |
|
C2 |
C1 |
Cl5 |
108.584 |
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Cl4 |
C1 |
Cl5 |
111.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.182 |
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C2 |
C1 |
H3 |
110.649 |
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H3 |
C1 |
Cl4 |
108.699 |
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H3 |
C1 |
Cl5 |
108.699 |
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O6 |
C2 |
H7 |
123.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.