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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
MP2/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3380 |
0.2062 |
0.0000 |
|
-0.0549 |
0.3335 |
0.2062 |
| C2 |
-0.9307 |
1.0392 |
0.0000 |
|
0.1510 |
-0.9183 |
1.0392 |
| H3 |
1.2198 |
0.8357 |
0.0000 |
|
-0.1979 |
1.2037 |
0.8357 |
| Cl4 |
0.3380 |
-0.7859 |
1.4662 |
|
1.3920 |
0.5715 |
-0.7859 |
| Cl5 |
0.3380 |
-0.7859 |
-1.4662 |
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-1.5017 |
0.0956 |
-0.7859 |
| O6 |
-0.9124 |
2.2461 |
0.0000 |
|
0.1481 |
-0.9003 |
2.2461 |
| H7 |
-1.8577 |
0.4437 |
0.0000 |
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0.3015 |
-1.8331 |
0.4437 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5177 |
1.0835 |
1.7703 |
1.7703 |
2.3927 |
2.2086 |
| C2 |
1.5177 |
| 2.1601 |
2.6628 |
2.6628 |
1.2071 |
1.1018 |
| H3 |
1.0835 |
2.1601 |
| 2.3573 |
2.3573 |
2.5565 |
3.1024 |
| Cl4 |
1.7703 |
2.6628 |
2.3573 |
| 2.9325 |
3.5925 |
2.9126 |
| Cl5 |
1.7703 |
2.6628 |
2.3573 |
2.9325 |
| 3.5925 |
2.9126 |
| O6 |
2.3927 |
1.2071 |
2.5565 |
3.5925 |
3.5925 |
| 2.0353 |
| H7 |
2.2086 |
1.1018 |
3.1024 |
2.9126 |
2.9126 |
2.0353 |
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Maximum atom distance is 3.5925Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.419 |
|
C2 |
C1 |
Cl4 |
107.913 |
|
C2 |
C1 |
Cl5 |
107.913 |
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Cl4 |
C1 |
Cl5 |
111.835 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.998 |
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C2 |
C1 |
H3 |
111.188 |
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H3 |
C1 |
Cl4 |
109.003 |
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H3 |
C1 |
Cl5 |
109.003 |
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O6 |
C2 |
H7 |
123.583 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.