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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3968 |
-0.0228 |
0.0000 |
|
-0.0644 |
0.3916 |
-0.0228 |
| C2 |
-0.1718 |
1.3936 |
0.0000 |
|
0.0279 |
-0.1695 |
1.3936 |
| H3 |
1.4897 |
-0.0200 |
0.0000 |
|
-0.2416 |
1.4700 |
-0.0200 |
| Cl4 |
-0.1718 |
-0.8416 |
1.4878 |
|
1.4959 |
0.0718 |
-0.8416 |
| Cl5 |
-0.1718 |
-0.8416 |
-1.4878 |
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-1.4402 |
-0.4108 |
-0.8416 |
| O6 |
0.5359 |
2.3720 |
0.0000 |
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-0.0869 |
0.5288 |
2.3720 |
| H7 |
-1.2868 |
1.4328 |
0.0000 |
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0.2087 |
-1.2698 |
1.4328 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5263 |
1.0929 |
1.7909 |
1.7909 |
2.3988 |
2.2256 |
| C2 |
1.5263 |
| 2.1815 |
2.6851 |
2.6851 |
1.2074 |
1.1157 |
| H3 |
1.0929 |
2.1815 |
| 2.3768 |
2.3768 |
2.5751 |
3.1337 |
| Cl4 |
1.7909 |
2.6851 |
2.3768 |
| 2.9756 |
3.6112 |
2.9376 |
| Cl5 |
1.7909 |
2.6851 |
2.3768 |
2.9756 |
| 3.6112 |
2.9376 |
| O6 |
2.3988 |
1.2074 |
2.5751 |
3.6112 |
3.6112 |
| 2.0504 |
| H7 |
2.2256 |
1.1157 |
3.1337 |
2.9376 |
2.9376 |
2.0504 |
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Maximum atom distance is 3.6112Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.250 |
|
C2 |
C1 |
Cl4 |
107.820 |
|
C2 |
C1 |
Cl5 |
107.820 |
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Cl4 |
C1 |
Cl5 |
112.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.885 |
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C2 |
C1 |
H3 |
111.726 |
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H3 |
C1 |
Cl4 |
108.581 |
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H3 |
C1 |
Cl5 |
108.581 |
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O6 |
C2 |
H7 |
123.865 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.