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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
B3PW91/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3977 |
0.0148 |
0.0000 |
|
0.1724 |
0.3584 |
0.0148 |
| C2 |
-0.1750 |
1.4129 |
0.0000 |
|
-0.0759 |
-0.1577 |
1.4129 |
| H3 |
1.4843 |
0.0098 |
0.0000 |
|
0.6434 |
1.3376 |
0.0098 |
| Cl4 |
-0.1750 |
-0.8612 |
1.5253 |
|
1.2987 |
-0.8189 |
-0.8612 |
| Cl5 |
-0.1750 |
-0.8612 |
-1.5253 |
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-1.4504 |
0.5035 |
-0.8612 |
| O6 |
0.5503 |
2.4042 |
0.0000 |
|
0.2385 |
0.4959 |
2.4042 |
| H7 |
-1.2723 |
1.4706 |
0.0000 |
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-0.5515 |
-1.1466 |
1.4706 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5109 |
1.0867 |
1.8498 |
1.8498 |
2.3943 |
2.2155 |
| C2 |
1.5109 |
| 2.1731 |
2.7383 |
2.7383 |
1.2283 |
1.0988 |
| H3 |
1.0867 |
2.1731 |
| 2.4163 |
2.4163 |
2.5702 |
3.1198 |
| Cl4 |
1.8498 |
2.7383 |
2.4163 |
| 3.0507 |
3.6763 |
2.9947 |
| Cl5 |
1.8498 |
2.7383 |
2.4163 |
3.0507 |
| 3.6763 |
2.9947 |
| O6 |
2.3943 |
1.2283 |
2.5702 |
3.6763 |
3.6763 |
| 2.0478 |
| H7 |
2.2155 |
1.0988 |
3.1198 |
2.9947 |
2.9947 |
2.0478 |
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Maximum atom distance is 3.6763Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.534 |
|
C2 |
C1 |
Cl4 |
108.713 |
|
C2 |
C1 |
Cl5 |
108.713 |
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Cl4 |
C1 |
Cl5 |
111.092 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.286 |
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C2 |
C1 |
H3 |
112.538 |
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H3 |
C1 |
Cl4 |
107.903 |
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H3 |
C1 |
Cl5 |
107.903 |
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O6 |
C2 |
H7 |
123.180 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.