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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3863 |
-0.0198 |
0.0000 |
|
-0.0621 |
0.3812 |
-0.0198 |
| C2 |
-0.1702 |
1.3939 |
0.0000 |
|
0.0274 |
-0.1680 |
1.3939 |
| H3 |
1.4699 |
-0.0023 |
0.0000 |
|
-0.2364 |
1.4508 |
-0.0023 |
| Cl4 |
-0.1702 |
-0.8388 |
1.4700 |
|
1.4782 |
0.0684 |
-0.8388 |
| Cl5 |
-0.1702 |
-0.8388 |
-1.4700 |
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-1.4234 |
-0.4045 |
-0.8388 |
| O6 |
0.5368 |
2.3532 |
0.0000 |
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-0.0864 |
0.5299 |
2.3532 |
| H7 |
-1.2733 |
1.4496 |
0.0000 |
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0.2048 |
-1.2567 |
1.4496 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5193 |
1.0838 |
1.7723 |
1.7723 |
2.3778 |
2.2166 |
| C2 |
1.5193 |
| 2.1540 |
2.6731 |
2.6731 |
1.1917 |
1.1045 |
| H3 |
1.0838 |
2.1540 |
| 2.3560 |
2.3560 |
2.5336 |
3.1038 |
| Cl4 |
1.7723 |
2.6731 |
2.3560 |
| 2.9399 |
3.5846 |
2.9350 |
| Cl5 |
1.7723 |
2.6731 |
2.3560 |
2.9399 |
| 3.5846 |
2.9350 |
| O6 |
2.3778 |
1.1917 |
2.5336 |
3.5846 |
3.5846 |
| 2.0232 |
| H7 |
2.2166 |
1.1045 |
3.1038 |
2.9350 |
2.9350 |
2.0232 |
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Maximum atom distance is 3.5846Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.121 |
|
C2 |
C1 |
Cl4 |
108.359 |
|
C2 |
C1 |
Cl5 |
108.359 |
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Cl4 |
C1 |
Cl5 |
112.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.373 |
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C2 |
C1 |
H3 |
110.561 |
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H3 |
C1 |
Cl4 |
108.747 |
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H3 |
C1 |
Cl5 |
108.747 |
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O6 |
C2 |
H7 |
123.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.