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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
B97D3/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3959 |
-0.0232 |
0.0000 |
|
-0.0639 |
0.3907 |
-0.0232 |
C2 |
-0.1715 |
1.3974 |
0.0000 |
|
0.0277 |
-0.1693 |
1.3974 |
H3 |
1.4846 |
-0.0239 |
0.0000 |
|
-0.2396 |
1.4651 |
-0.0239 |
Cl4 |
-0.1715 |
-0.8419 |
1.4859 |
|
1.4941 |
0.0705 |
-0.8419 |
Cl5 |
-0.1715 |
-0.8419 |
-1.4859 |
|
-1.4388 |
-0.4091 |
-0.8419 |
O6 |
0.5354 |
2.3702 |
0.0000 |
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-0.0864 |
0.5284 |
2.3702 |
H7 |
-1.2816 |
1.4401 |
0.0000 |
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0.2068 |
-1.2648 |
1.4401 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5297 |
1.0887 |
1.7889 |
1.7889 |
2.3975 |
2.2260 |
C2 |
1.5297 |
| 2.1823 |
2.6874 |
2.6874 |
1.2026 |
1.1109 |
H3 |
1.0887 |
2.1823 |
| 2.3706 |
2.3706 |
2.5754 |
3.1297 |
Cl4 |
1.7889 |
2.6874 |
2.3706 |
| 2.9719 |
3.6091 |
2.9407 |
Cl5 |
1.7889 |
2.6874 |
2.3706 |
2.9719 |
| 3.6091 |
2.9407 |
O6 |
2.3975 |
1.2026 |
2.5754 |
3.6091 |
3.6091 |
| 2.0412 |
H7 |
2.2260 |
1.1109 |
3.1297 |
2.9407 |
2.9407 |
2.0412 |
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Maximum atom distance is 3.6091Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
122.224 |
|
C2 |
C1 |
Cl4 |
107.898 |
C2 |
C1 |
Cl5 |
107.898 |
|
Cl4 |
C1 |
Cl5 |
112.331 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
113.976 |
|
C2 |
C1 |
H3 |
111.808 |
H3 |
C1 |
Cl4 |
108.475 |
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H3 |
C1 |
Cl5 |
108.475 |
O6 |
C2 |
H7 |
123.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.