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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
HSEh1PBE/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0964 |
-0.0159 |
0.5164 |
|
0.0952 |
-0.0078 |
0.5168 |
| C2 |
-0.7049 |
-1.2739 |
0.2016 |
|
-0.6586 |
-1.2969 |
0.2109 |
| H3 |
0.2276 |
0.0678 |
1.5955 |
|
0.2199 |
0.0902 |
1.5955 |
| Cl4 |
1.7180 |
-0.2577 |
-0.1688 |
|
1.7268 |
-0.1963 |
-0.1615 |
| Cl5 |
-0.6717 |
1.4420 |
-0.0578 |
|
-0.7236 |
1.4160 |
-0.0726 |
| O6 |
-1.7729 |
-1.2833 |
-0.3210 |
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-1.7239 |
-1.3499 |
-0.3146 |
| H7 |
-0.1802 |
-2.1969 |
0.5165 |
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-0.1016 |
-2.1974 |
0.5356 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5244 |
1.0903 |
1.7770 |
1.7450 |
2.4087 |
2.1985 |
| C2 |
1.5244 |
| 2.1477 |
2.6533 |
2.7285 |
1.1891 |
1.1075 |
| H3 |
1.0903 |
2.1477 |
| 2.3324 |
2.3304 |
3.0823 |
2.5416 |
| Cl4 |
1.7770 |
2.6533 |
2.3324 |
| 2.9346 |
3.6417 |
2.7988 |
| Cl5 |
1.7450 |
2.7285 |
2.3304 |
2.9346 |
| 2.9511 |
3.7166 |
| O6 |
2.4087 |
1.1891 |
3.0823 |
3.6417 |
2.9511 |
| 2.0182 |
| H7 |
2.1985 |
1.1075 |
2.5416 |
2.7988 |
3.7166 |
2.0182 |
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Maximum atom distance is 3.7166Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.708 |
|
C2 |
C1 |
Cl4 |
106.721 |
|
C2 |
C1 |
Cl5 |
112.964 |
|
Cl4 |
C1 |
Cl5 |
112.858 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.339 |
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C2 |
C1 |
H3 |
109.331 |
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H3 |
C1 |
Cl4 |
106.395 |
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H3 |
C1 |
Cl5 |
108.336 |
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O6 |
C2 |
H7 |
122.954 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.