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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3897 |
-0.0204 |
0.0000 |
|
-0.0629 |
0.3846 |
-0.0204 |
| C2 |
-0.1720 |
1.4048 |
0.0000 |
|
0.0278 |
-0.1697 |
1.4048 |
| H3 |
1.4846 |
-0.0105 |
0.0000 |
|
-0.2397 |
1.4651 |
-0.0105 |
| Cl4 |
-0.1720 |
-0.8461 |
1.4924 |
|
1.5006 |
0.0713 |
-0.8461 |
| Cl5 |
-0.1720 |
-0.8461 |
-1.4924 |
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-1.4450 |
-0.4107 |
-0.8461 |
| O6 |
0.5430 |
2.3770 |
0.0000 |
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-0.0877 |
0.5359 |
2.3770 |
| H7 |
-1.2884 |
1.4552 |
0.0000 |
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0.2080 |
-1.2715 |
1.4552 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5319 |
1.0949 |
1.7957 |
1.7957 |
2.4022 |
2.2346 |
| C2 |
1.5319 |
| 2.1789 |
2.7007 |
2.7007 |
1.2068 |
1.1175 |
| H3 |
1.0949 |
2.1789 |
| 2.3811 |
2.3811 |
2.5665 |
3.1365 |
| Cl4 |
1.7957 |
2.7007 |
2.3811 |
| 2.9847 |
3.6230 |
2.9613 |
| Cl5 |
1.7957 |
2.7007 |
2.3811 |
2.9847 |
| 3.6230 |
2.9613 |
| O6 |
2.4022 |
1.2068 |
2.5665 |
3.6230 |
3.6230 |
| 2.0502 |
| H7 |
2.2346 |
1.1175 |
3.1365 |
2.9613 |
2.9613 |
2.0502 |
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Maximum atom distance is 3.6230Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.158 |
|
C2 |
C1 |
Cl4 |
108.247 |
|
C2 |
C1 |
Cl5 |
108.247 |
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Cl4 |
C1 |
Cl5 |
112.423 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.095 |
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C2 |
C1 |
H3 |
110.994 |
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H3 |
C1 |
Cl4 |
108.476 |
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H3 |
C1 |
Cl5 |
108.476 |
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O6 |
C2 |
H7 |
123.747 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.