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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3779 |
-0.0183 |
0.0000 |
|
-0.0616 |
0.3728 |
-0.0183 |
| C2 |
-0.1712 |
1.3969 |
0.0000 |
|
0.0279 |
-0.1689 |
1.3969 |
| H3 |
1.4587 |
0.0083 |
0.0000 |
|
-0.2377 |
1.4392 |
0.0083 |
| Cl4 |
-0.1712 |
-0.8402 |
1.4652 |
|
1.4735 |
0.0699 |
-0.8402 |
| Cl5 |
-0.1712 |
-0.8402 |
-1.4652 |
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-1.4177 |
-0.4077 |
-0.8402 |
| O6 |
0.5485 |
2.3523 |
0.0000 |
|
-0.0894 |
0.5412 |
2.3523 |
| H7 |
-1.2659 |
1.4677 |
0.0000 |
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0.2063 |
-1.2489 |
1.4677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5180 |
1.0812 |
1.7674 |
1.7674 |
2.3767 |
2.2159 |
| C2 |
1.5180 |
| 2.1413 |
2.6742 |
2.6742 |
1.1961 |
1.0969 |
| H3 |
1.0812 |
2.1413 |
| 2.3502 |
2.3502 |
2.5146 |
3.0909 |
| Cl4 |
1.7674 |
2.6742 |
2.3502 |
| 2.9303 |
3.5856 |
2.9447 |
| Cl5 |
1.7674 |
2.6742 |
2.3502 |
2.9303 |
| 3.5856 |
2.9447 |
| O6 |
2.3767 |
1.1961 |
2.5146 |
3.5856 |
3.5856 |
| 2.0185 |
| H7 |
2.2159 |
1.0969 |
3.0909 |
2.9447 |
2.9447 |
2.0185 |
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Maximum atom distance is 3.5856Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.804 |
|
C2 |
C1 |
Cl4 |
108.735 |
|
C2 |
C1 |
Cl5 |
108.735 |
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Cl4 |
C1 |
Cl5 |
111.991 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.905 |
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C2 |
C1 |
H3 |
109.798 |
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H3 |
C1 |
Cl4 |
108.783 |
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H3 |
C1 |
Cl5 |
108.783 |
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O6 |
C2 |
H7 |
123.291 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.