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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
B97D3/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3903 |
-0.0173 |
0.0000 |
|
-0.0630 |
0.3852 |
-0.0173 |
| C2 |
-0.1726 |
1.4101 |
0.0000 |
|
0.0278 |
-0.1703 |
1.4101 |
| H3 |
1.4800 |
-0.0131 |
0.0000 |
|
-0.2388 |
1.4606 |
-0.0131 |
| Cl4 |
-0.1726 |
-0.8474 |
1.4958 |
|
1.5040 |
0.0711 |
-0.8474 |
| Cl5 |
-0.1726 |
-0.8474 |
-1.4958 |
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-1.4483 |
-0.4117 |
-0.8474 |
| O6 |
0.5456 |
2.3765 |
0.0000 |
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-0.0880 |
0.5384 |
2.3765 |
| H7 |
-1.2841 |
1.4570 |
0.0000 |
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0.2072 |
-1.2673 |
1.4570 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5344 |
1.0897 |
1.8010 |
1.8010 |
2.3988 |
2.2310 |
| C2 |
1.5344 |
| 2.1809 |
2.7082 |
2.7082 |
1.2040 |
1.1126 |
| H3 |
1.0897 |
2.1809 |
| 2.3800 |
2.3800 |
2.5658 |
3.1307 |
| Cl4 |
1.8010 |
2.7082 |
2.3800 |
| 2.9916 |
3.6259 |
2.9637 |
| Cl5 |
1.8010 |
2.7082 |
2.3800 |
2.9916 |
| 3.6259 |
2.9637 |
| O6 |
2.3988 |
1.2040 |
2.5658 |
3.6259 |
3.6259 |
| 2.0478 |
| H7 |
2.2310 |
1.1126 |
3.1307 |
2.9637 |
2.9637 |
2.0478 |
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Maximum atom distance is 3.6259Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.863 |
|
C2 |
C1 |
Cl4 |
108.311 |
|
C2 |
C1 |
Cl5 |
108.311 |
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Cl4 |
C1 |
Cl5 |
112.312 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.934 |
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C2 |
C1 |
H3 |
111.303 |
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H3 |
C1 |
Cl4 |
108.318 |
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H3 |
C1 |
Cl5 |
108.318 |
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O6 |
C2 |
H7 |
124.203 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.