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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3915 |
-0.0117 |
0.0000 |
|
0.1689 |
0.3532 |
-0.0117 |
| C2 |
-0.1745 |
1.4204 |
0.0000 |
|
-0.0753 |
-0.1574 |
1.4204 |
| H3 |
1.4865 |
-0.0091 |
0.0000 |
|
0.6414 |
1.3410 |
-0.0091 |
| Cl4 |
-0.1745 |
-0.8552 |
1.5140 |
|
1.2905 |
-0.8107 |
-0.8552 |
| Cl5 |
-0.1745 |
-0.8552 |
-1.5140 |
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-1.4411 |
0.4958 |
-0.8552 |
| O6 |
0.5543 |
2.3952 |
0.0000 |
|
0.2391 |
0.5000 |
2.3952 |
| H7 |
-1.2890 |
1.4737 |
0.0000 |
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-0.5562 |
-1.1628 |
1.4737 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5399 |
1.0949 |
1.8232 |
1.8232 |
2.4124 |
2.2429 |
| C2 |
1.5399 |
| 2.1914 |
2.7332 |
2.7332 |
1.2171 |
1.1157 |
| H3 |
1.0949 |
2.1914 |
| 2.4015 |
2.4015 |
2.5787 |
3.1467 |
| Cl4 |
1.8232 |
2.7332 |
2.4015 |
| 3.0280 |
3.6590 |
2.9930 |
| Cl5 |
1.8232 |
2.7332 |
2.4015 |
3.0280 |
| 3.6590 |
2.9930 |
| O6 |
2.4124 |
1.2171 |
2.5787 |
3.6590 |
3.6590 |
| 2.0607 |
| H7 |
2.2429 |
1.1157 |
3.1467 |
2.9930 |
2.9930 |
2.0607 |
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Maximum atom distance is 3.6590Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.650 |
|
C2 |
C1 |
Cl4 |
108.429 |
|
C2 |
C1 |
Cl5 |
108.429 |
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Cl4 |
C1 |
Cl5 |
112.278 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.308 |
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C2 |
C1 |
H3 |
111.431 |
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H3 |
C1 |
Cl4 |
108.154 |
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H3 |
C1 |
Cl5 |
108.154 |
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O6 |
C2 |
H7 |
124.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.