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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)
1910171554
B3LYP/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0889 |
-0.0228 |
0.5249 |
|
-0.0899 |
-0.0212 |
0.5248 |
| C2 |
-0.7015 |
-1.2975 |
0.2056 |
|
0.7383 |
-1.2749 |
0.2180 |
| H3 |
0.2262 |
0.0698 |
1.6085 |
|
-0.2334 |
0.0759 |
1.6072 |
| Cl4 |
1.7490 |
-0.2443 |
-0.1703 |
|
-1.7406 |
-0.2965 |
-0.1737 |
| Cl5 |
-0.7000 |
1.4585 |
-0.0584 |
|
0.6575 |
1.4777 |
-0.0678 |
| O6 |
-1.7764 |
-1.3210 |
-0.3295 |
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1.8151 |
-1.2713 |
-0.3136 |
| H7 |
-0.1721 |
-2.2205 |
0.5327 |
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0.2349 |
-2.2103 |
0.5509 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5335 |
1.0962 |
1.8133 |
1.7767 |
2.4279 |
2.2132 |
| C2 |
1.5335 |
| 2.1676 |
2.6936 |
2.7686 |
1.2009 |
1.1132 |
| H3 |
1.0962 |
2.1676 |
| 2.3625 |
2.3589 |
3.1146 |
2.5616 |
| Cl4 |
1.8133 |
2.6936 |
2.3625 |
| 2.9849 |
3.6896 |
2.8443 |
| Cl5 |
1.7767 |
2.7686 |
2.3589 |
2.9849 |
| 2.9930 |
3.7634 |
| O6 |
2.4279 |
1.2009 |
3.1146 |
3.6896 |
2.9930 |
| 2.0313 |
| H7 |
2.2132 |
1.1132 |
2.5616 |
2.8443 |
3.7634 |
2.0313 |
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Maximum atom distance is 3.7634Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.778 |
|
C2 |
C1 |
Cl4 |
106.886 |
|
C2 |
C1 |
Cl5 |
113.316 |
|
Cl4 |
C1 |
Cl5 |
112.489 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.513 |
|
C2 |
C1 |
H3 |
109.914 |
|
H3 |
C1 |
Cl4 |
105.941 |
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H3 |
C1 |
Cl5 |
108.041 |
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O6 |
C2 |
H7 |
122.707 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.