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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
wB97X-D/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0991 |
-0.0245 |
0.5184 |
|
-0.0997 |
-0.0238 |
0.5183 |
| C2 |
-0.7177 |
-1.2810 |
0.1913 |
|
0.7630 |
-1.2527 |
0.2037 |
| H3 |
0.2280 |
0.0584 |
1.5986 |
|
-0.2348 |
0.0630 |
1.5975 |
| Cl4 |
1.7306 |
-0.2624 |
-0.1676 |
|
-1.7194 |
-0.3262 |
-0.1702 |
| Cl5 |
-0.6693 |
1.4477 |
-0.0575 |
|
0.6167 |
1.4704 |
-0.0675 |
| O6 |
-1.7957 |
-1.2705 |
-0.3146 |
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1.8414 |
-1.2073 |
-0.2993 |
| H7 |
-0.1924 |
-2.2109 |
0.4868 |
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0.2706 |
-2.1985 |
0.5054 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5340 |
1.0911 |
1.7858 |
1.7576 |
2.4159 |
2.2060 |
| C2 |
1.5340 |
| 2.1608 |
2.6759 |
2.7405 |
1.1908 |
1.1082 |
| H3 |
1.0911 |
2.1608 |
| 2.3410 |
2.3405 |
3.0858 |
2.5618 |
| Cl4 |
1.7858 |
2.6759 |
2.3410 |
| 2.9489 |
3.6705 |
2.8147 |
| Cl5 |
1.7576 |
2.7405 |
2.3405 |
2.9489 |
| 2.9536 |
3.7295 |
| O6 |
2.4159 |
1.1908 |
3.0858 |
3.6705 |
2.9536 |
| 2.0242 |
| H7 |
2.2060 |
1.1082 |
2.5618 |
2.8147 |
3.7295 |
2.0242 |
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Maximum atom distance is 3.7295Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.427 |
|
C2 |
C1 |
Cl4 |
107.182 |
|
C2 |
C1 |
Cl5 |
112.549 |
|
Cl4 |
C1 |
Cl5 |
112.651 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.214 |
|
C2 |
C1 |
H3 |
109.650 |
|
H3 |
C1 |
Cl4 |
106.407 |
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H3 |
C1 |
Cl5 |
108.208 |
|
O6 |
C2 |
H7 |
123.358 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.