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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 CHCl2CHO (dichloroacetaldehyde)
1A C1
1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3858 |
-0.0190 |
0.0000 |
|
-0.0631 |
0.3806 |
-0.0190 |
| C2 |
-0.1707 |
1.3952 |
0.0000 |
|
0.0279 |
-0.1684 |
1.3952 |
| H3 |
1.4694 |
-0.0008 |
0.0000 |
|
-0.2403 |
1.4496 |
-0.0008 |
| Cl4 |
-0.1707 |
-0.8389 |
1.4695 |
|
1.4776 |
0.0719 |
-0.8389 |
| Cl5 |
-0.1707 |
-0.8389 |
-1.4695 |
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-1.4218 |
-0.4087 |
-0.8389 |
| O6 |
0.5395 |
2.3524 |
0.0000 |
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-0.0882 |
0.5323 |
2.3524 |
| H7 |
-1.2738 |
1.4484 |
0.0000 |
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0.2083 |
-1.2567 |
1.4484 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5197 |
1.0837 |
1.7724 |
1.7724 |
2.3763 |
2.2153 |
| C2 |
1.5197 |
| 2.1537 |
2.6740 |
2.6740 |
1.1919 |
1.1044 |
| H3 |
1.0837 |
2.1537 |
| 2.3562 |
2.3562 |
2.5302 |
3.1024 |
| Cl4 |
1.7724 |
2.6740 |
2.3562 |
| 2.9389 |
3.5845 |
2.9340 |
| Cl5 |
1.7724 |
2.6740 |
2.3562 |
2.9389 |
| 3.5845 |
2.9340 |
| O6 |
2.3763 |
1.1919 |
2.5302 |
3.5845 |
3.5845 |
| 2.0262 |
| H7 |
2.2153 |
1.1044 |
3.1024 |
2.9340 |
2.9340 |
2.0262 |
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Maximum atom distance is 3.5845Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.945 |
|
C2 |
C1 |
Cl4 |
108.393 |
|
C2 |
C1 |
Cl5 |
108.393 |
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Cl4 |
C1 |
Cl5 |
112.009 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.243 |
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C2 |
C1 |
H3 |
110.519 |
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H3 |
C1 |
Cl4 |
108.766 |
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H3 |
C1 |
Cl5 |
108.766 |
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O6 |
C2 |
H7 |
123.811 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.