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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
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3938 |
-0.0199 |
0.0000 |
|
|
-0.0187 |
0.0431 |
| C2 |
-0.1716 |
1.3937 |
0.0000 |
|
|
-0.0080 |
0.0326 |
| H3 |
1.4781 |
-0.0059 |
0.0000 |
|
|
-0.0710 |
0.1642 |
| Cl4 |
-0.1716 |
-0.8421 |
1.4743 |
|
|
0.1122 |
0.1030 |
| Cl5 |
-0.1716 |
-0.8421 |
-1.4743 |
|
|
-0.0761 |
-0.2036 |
| O6 |
0.5371 |
2.3691 |
0.0000 |
|
|
-0.0534 |
0.1475 |
| H7 |
-1.2735 |
1.4424 |
0.0000 |
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|
0.0445 |
-0.0882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5225 |
1.0844 |
1.7803 |
1.7803 |
2.3933 |
2.2178 |
| C2 |
1.5225 |
| 2.1634 |
2.6781 |
2.6781 |
1.2057 |
1.1030 |
| H3 |
1.0844 |
2.1634 |
| 2.3653 |
2.3653 |
2.5546 |
3.1095 |
| Cl4 |
1.7803 |
2.6781 |
2.3653 |
| 2.9487 |
3.6039 |
2.9338 |
| Cl5 |
1.7803 |
2.6781 |
2.3653 |
2.9487 |
| 3.6039 |
2.9338 |
| O6 |
2.3933 |
1.2057 |
2.5546 |
3.6039 |
3.6039 |
| 2.0340 |
| H7 |
2.2178 |
1.1030 |
3.1095 |
2.9338 |
2.9338 |
2.0340 |
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Maximum atom distance is 3.6039Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.198 |
|
C2 |
C1 |
Cl4 |
108.110 |
|
C2 |
C1 |
Cl5 |
108.110 |
|
Cl4 |
C1 |
Cl5 |
111.818 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.332 |
|
C2 |
C1 |
H3 |
111.058 |
|
H3 |
C1 |
Cl4 |
108.879 |
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H3 |
C1 |
Cl5 |
108.879 |
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O6 |
C2 |
H7 |
123.470 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.