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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 CH2ClCHO (chloroacetaldehyde)
1A C1 bisecting, trans
1910171554
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 INChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N
MP2/CEP-121G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0449 |
0.7369 |
0.1385 |
|
0.0494 |
0.7456 |
0.0768 |
C2 |
1.1891 |
-0.2785 |
0.3006 |
|
1.1861 |
-0.2601 |
0.3275 |
Cl3 |
-1.5867 |
-0.1920 |
-0.0919 |
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-1.5877 |
-0.1888 |
-0.0819 |
O4 |
2.3044 |
-0.1317 |
-0.2932 |
|
2.3044 |
-0.1704 |
-0.2721 |
H5 |
-0.0762 |
1.3444 |
1.0463 |
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-0.0707 |
1.4274 |
0.9303 |
H6 |
0.2067 |
1.3592 |
-0.7487 |
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0.2184 |
1.2907 |
-0.8585 |
H7 |
1.0052 |
-1.1360 |
0.9753 |
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0.9941 |
-1.0573 |
1.0705 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.5383 |
1.8916 |
2.4589 |
1.0990 |
1.0957 |
2.2650 |
C2 |
1.5383 |
| 2.8048 |
1.2720 |
2.1888 |
2.1790 |
1.1065 |
Cl3 |
1.8916 |
2.8048 |
| 3.8968 |
2.4368 |
2.4605 |
2.9577 |
O4 |
2.4589 |
1.2720 |
3.8968 |
| 3.1049 |
2.6135 |
2.0750 |
H5 |
1.0990 |
2.1888 |
2.4368 |
3.1049 |
| 1.8171 |
2.7069 |
H6 |
1.0957 |
2.1790 |
2.4605 |
2.6135 |
1.8171 |
| 3.1362 |
H7 |
2.2650 |
1.1065 |
2.9577 |
2.0750 |
2.7069 |
3.1362 |
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Maximum atom distance is 3.8968Å
between atoms Cl3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
121.785 |
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C2 |
C1 |
Cl3 |
109.284 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
116.882 |
|
C2 |
C1 |
H5 |
111.089 |
C2 |
C1 |
H6 |
110.511 |
|
Cl3 |
C1 |
H5 |
106.085 |
Cl3 |
C1 |
H6 |
107.916 |
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O4 |
C2 |
H7 |
121.323 |
H5 |
C1 |
H6 |
111.783 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.