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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)
1910171554
MP4=FULL/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0935 |
-0.0508 |
0.5759 |
|
0.0927 |
-0.0439 |
0.5766 |
C2 |
-0.6341 |
-1.3585 |
0.2044 |
|
-0.6013 |
-1.3720 |
0.2132 |
H3 |
0.2375 |
0.0715 |
1.6506 |
|
0.2299 |
0.0904 |
1.6507 |
Cl4 |
1.8398 |
-0.1476 |
-0.1786 |
|
1.8435 |
-0.1038 |
-0.1714 |
Cl5 |
-0.8370 |
1.4406 |
-0.0616 |
|
-0.8719 |
1.4191 |
-0.0759 |
O6 |
-1.7503 |
-1.4191 |
-0.3423 |
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-1.7137 |
-1.4643 |
-0.3366 |
H7 |
-0.0390 |
-2.2452 |
0.4901 |
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0.0144 |
-2.2416 |
0.5079 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5420 |
1.0911 |
1.9049 |
1.8699 |
2.4728 |
2.2002 |
C2 |
1.5420 |
| 2.2127 |
2.7809 |
2.8191 |
1.2443 |
1.1055 |
H3 |
1.0911 |
2.2127 |
| 2.4416 |
2.4415 |
3.1851 |
2.6059 |
Cl4 |
1.9049 |
2.7809 |
2.4416 |
| 3.1147 |
3.8121 |
2.8944 |
Cl5 |
1.8699 |
2.8191 |
2.4415 |
3.1147 |
| 3.0151 |
3.8114 |
O6 |
2.4728 |
1.2443 |
3.1851 |
3.8121 |
3.0151 |
| 2.0746 |
H7 |
2.2002 |
1.1055 |
2.6059 |
2.8944 |
3.8114 |
2.0746 |
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Maximum atom distance is 3.8121Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.777 |
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C2 |
C1 |
Cl4 |
107.100 |
C2 |
C1 |
Cl5 |
111.069 |
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Cl4 |
C1 |
Cl5 |
111.203 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.348 |
|
C2 |
C1 |
H3 |
113.241 |
H3 |
C1 |
Cl4 |
105.951 |
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H3 |
C1 |
Cl5 |
108.188 |
O6 |
C2 |
H7 |
123.875 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.