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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
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3845 |
-0.0226 |
0.0000 |
|
-0.0621 |
0.3795 |
-0.0226 |
| C2 |
-0.1713 |
1.4005 |
0.0000 |
|
0.0277 |
-0.1691 |
1.4005 |
| H3 |
1.4730 |
0.0047 |
0.0000 |
|
-0.2379 |
1.4537 |
0.0047 |
| Cl4 |
-0.1713 |
-0.8433 |
1.4748 |
|
1.4832 |
0.0691 |
-0.8433 |
| Cl5 |
-0.1713 |
-0.8433 |
-1.4748 |
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-1.4278 |
-0.4072 |
-0.8433 |
| O6 |
0.5436 |
2.3671 |
0.0000 |
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-0.0878 |
0.5365 |
2.3671 |
| H7 |
-1.2768 |
1.4627 |
0.0000 |
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0.2062 |
-1.2600 |
1.4627 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5277 |
1.0888 |
1.7770 |
1.7770 |
2.3949 |
2.2285 |
| C2 |
1.5277 |
| 2.1568 |
2.6851 |
2.6851 |
1.2023 |
1.1072 |
| H3 |
1.0888 |
2.1568 |
| 2.3660 |
2.3660 |
2.5386 |
3.1124 |
| Cl4 |
1.7770 |
2.6851 |
2.3660 |
| 2.9497 |
3.6045 |
2.9521 |
| Cl5 |
1.7770 |
2.6851 |
2.3660 |
2.9497 |
| 3.6045 |
2.9521 |
| O6 |
2.3949 |
1.2023 |
2.5386 |
3.6045 |
3.6045 |
| 2.0326 |
| H7 |
2.2285 |
1.1072 |
3.1124 |
2.9521 |
2.9521 |
2.0326 |
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Maximum atom distance is 3.6045Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.177 |
|
C2 |
C1 |
Cl4 |
108.445 |
|
C2 |
C1 |
Cl5 |
108.445 |
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Cl4 |
C1 |
Cl5 |
112.191 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.561 |
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C2 |
C1 |
H3 |
109.899 |
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H3 |
C1 |
Cl4 |
108.922 |
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H3 |
C1 |
Cl5 |
108.922 |
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O6 |
C2 |
H7 |
123.262 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.