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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3860 |
-0.0226 |
0.0000 |
|
-0.0632 |
0.3808 |
-0.0226 |
| C2 |
-0.1716 |
1.3933 |
0.0000 |
|
0.0281 |
-0.1693 |
1.3933 |
| H3 |
1.4753 |
-0.0073 |
0.0000 |
|
-0.2417 |
1.4553 |
-0.0073 |
| Cl4 |
-0.1716 |
-0.8396 |
1.4757 |
|
1.4839 |
0.0724 |
-0.8396 |
| Cl5 |
-0.1716 |
-0.8396 |
-1.4757 |
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-1.4277 |
-0.4111 |
-0.8396 |
| O6 |
0.5439 |
2.3593 |
0.0000 |
|
-0.0891 |
0.5365 |
2.3593 |
| H7 |
-1.2768 |
1.4539 |
0.0000 |
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0.2092 |
-1.2595 |
1.4539 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5218 |
1.0894 |
1.7765 |
1.7765 |
2.3872 |
2.2237 |
| C2 |
1.5218 |
| 2.1619 |
2.6765 |
2.6765 |
1.2021 |
1.1068 |
| H3 |
1.0894 |
2.1619 |
| 2.3628 |
2.3628 |
2.5433 |
3.1159 |
| Cl4 |
1.7765 |
2.6765 |
2.3628 |
| 2.9514 |
3.5948 |
2.9426 |
| Cl5 |
1.7765 |
2.6765 |
2.3628 |
2.9514 |
| 3.5948 |
2.9426 |
| O6 |
2.3872 |
1.2021 |
2.5433 |
3.5948 |
3.5948 |
| 2.0333 |
| H7 |
2.2237 |
1.1068 |
3.1159 |
2.9426 |
2.9426 |
2.0333 |
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Maximum atom distance is 3.5948Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.977 |
|
C2 |
C1 |
Cl4 |
108.230 |
|
C2 |
C1 |
Cl5 |
108.230 |
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Cl4 |
C1 |
Cl5 |
112.334 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.635 |
|
C2 |
C1 |
H3 |
110.690 |
|
H3 |
C1 |
Cl4 |
108.684 |
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H3 |
C1 |
Cl5 |
108.684 |
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O6 |
C2 |
H7 |
123.388 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.