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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 CH2ClCHO (chloroacetaldehyde)
1A C1 bisecting, trans
1910171554
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 INChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0265 |
0.6668 |
0.1325 |
|
0.0310 |
0.6725 |
0.0982 |
| C2 |
1.1683 |
-0.3262 |
0.1900 |
|
1.1655 |
-0.3243 |
0.2094 |
| Cl3 |
-1.5419 |
-0.1653 |
-0.0746 |
|
-1.5429 |
-0.1581 |
-0.0700 |
| O4 |
2.2444 |
-0.0633 |
-0.2105 |
|
2.2444 |
-0.0899 |
-0.2013 |
| H5 |
-0.0219 |
1.2188 |
1.0599 |
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-0.0155 |
1.2717 |
0.9959 |
| H6 |
0.1685 |
1.3470 |
-0.6897 |
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0.1797 |
1.3086 |
-0.7575 |
| H7 |
0.9420 |
-1.2922 |
0.6481 |
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0.9313 |
-1.2638 |
0.7160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5143 |
1.7876 |
2.3601 |
1.0803 |
1.0765 |
2.2230 |
| C2 |
1.5143 |
| 2.7279 |
1.1780 |
2.1355 |
2.1384 |
1.0928 |
| Cl3 |
1.7876 |
2.7279 |
| 3.7902 |
2.3481 |
2.3646 |
2.8217 |
| O4 |
2.3601 |
1.1780 |
3.7902 |
| 2.8972 |
2.5550 |
1.9859 |
| H5 |
1.0803 |
2.1355 |
2.3481 |
2.8972 |
| 1.7646 |
2.7209 |
| H6 |
1.0765 |
2.1384 |
2.3646 |
2.5550 |
1.7646 |
| 3.0583 |
| H7 |
2.2230 |
1.0928 |
2.8217 |
1.9859 |
2.7209 |
3.0583 |
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Maximum atom distance is 3.7902Å
between atoms Cl3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.977 |
|
C2 |
C1 |
Cl3 |
111.143 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.067 |
|
C2 |
C1 |
H5 |
109.650 |
|
C2 |
C1 |
H6 |
110.111 |
|
Cl3 |
C1 |
H5 |
107.337 |
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Cl3 |
C1 |
H6 |
108.746 |
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O4 |
C2 |
H7 |
121.938 |
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H5 |
C1 |
H6 |
109.802 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.