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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0991 |
-0.0151 |
0.5224 |
|
0.0978 |
-0.0073 |
0.5228 |
| C2 |
-0.6925 |
-1.3002 |
0.2028 |
|
-0.6498 |
-1.3206 |
0.2121 |
| H3 |
0.2340 |
0.0779 |
1.6127 |
|
0.2260 |
0.0995 |
1.6127 |
| Cl4 |
1.7572 |
-0.2352 |
-0.1706 |
|
1.7646 |
-0.1785 |
-0.1632 |
| Cl5 |
-0.7147 |
1.4501 |
-0.0588 |
|
-0.7620 |
1.4252 |
-0.0737 |
| O6 |
-1.7819 |
-1.3272 |
-0.3233 |
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-1.7360 |
-1.3881 |
-0.3170 |
| H7 |
-0.1416 |
-2.2216 |
0.5221 |
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-0.0699 |
-2.2205 |
0.5411 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5428 |
1.1026 |
1.8105 |
1.7740 |
2.4444 |
2.2196 |
| C2 |
1.5428 |
| 2.1784 |
2.6971 |
2.7629 |
1.2101 |
1.1200 |
| H3 |
1.1026 |
2.1784 |
| 2.3660 |
2.3616 |
3.1283 |
2.5726 |
| Cl4 |
1.8105 |
2.6971 |
2.3660 |
| 2.9938 |
3.7069 |
2.8339 |
| Cl5 |
1.7740 |
2.7629 |
2.3616 |
2.9938 |
| 2.9871 |
3.7613 |
| O6 |
2.4444 |
1.2101 |
3.1283 |
3.7069 |
2.9871 |
| 2.0507 |
| H7 |
2.2196 |
1.1200 |
2.5726 |
2.8339 |
3.7613 |
2.0507 |
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Maximum atom distance is 3.7613Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.786 |
|
C2 |
C1 |
Cl4 |
106.817 |
|
C2 |
C1 |
Cl5 |
112.631 |
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Cl4 |
C1 |
Cl5 |
113.275 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.954 |
|
C2 |
C1 |
H3 |
109.747 |
|
H3 |
C1 |
Cl4 |
106.062 |
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H3 |
C1 |
Cl5 |
108.087 |
|
O6 |
C2 |
H7 |
123.259 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.