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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3807 |
-0.0101 |
0.0000 |
|
-0.0621 |
0.3756 |
-0.0101 |
| C2 |
-0.1697 |
1.4078 |
0.0000 |
|
0.0277 |
-0.1674 |
1.4078 |
| H3 |
1.4541 |
0.0068 |
0.0000 |
|
-0.2372 |
1.4346 |
0.0068 |
| Cl4 |
-0.1697 |
-0.8421 |
1.4659 |
|
1.4740 |
0.0717 |
-0.8421 |
| Cl5 |
-0.1697 |
-0.8421 |
-1.4659 |
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-1.4186 |
-0.4065 |
-0.8421 |
| O6 |
0.5386 |
2.3449 |
0.0000 |
|
-0.0879 |
0.5313 |
2.3449 |
| H7 |
-1.2596 |
1.4778 |
0.0000 |
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0.2055 |
-1.2427 |
1.4778 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5209 |
1.0735 |
1.7732 |
1.7732 |
2.3602 |
2.2146 |
| C2 |
1.5209 |
| 2.1446 |
2.6853 |
2.6853 |
1.1746 |
1.0921 |
| H3 |
1.0735 |
2.1446 |
| 2.3465 |
2.3465 |
2.5109 |
3.0867 |
| Cl4 |
1.7732 |
2.6853 |
2.3465 |
| 2.9318 |
3.5787 |
2.9527 |
| Cl5 |
1.7732 |
2.6853 |
2.3465 |
2.9318 |
| 3.5787 |
2.9527 |
| O6 |
2.3602 |
1.1746 |
2.5109 |
3.5787 |
3.5787 |
| 1.9963 |
| H7 |
2.2146 |
1.0921 |
3.0867 |
2.9527 |
2.9527 |
1.9963 |
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Maximum atom distance is 3.5787Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.703 |
|
C2 |
C1 |
Cl4 |
108.969 |
|
C2 |
C1 |
Cl5 |
108.969 |
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Cl4 |
C1 |
Cl5 |
111.529 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.891 |
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C2 |
C1 |
H3 |
110.313 |
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H3 |
C1 |
Cl4 |
108.528 |
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H3 |
C1 |
Cl5 |
108.528 |
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O6 |
C2 |
H7 |
123.406 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.