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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0232 |
0.6463 |
0.1004 |
|
-0.0186 |
0.6516 |
0.0578 |
| C2 |
1.1568 |
-0.3570 |
0.1246 |
|
-1.1596 |
-0.3397 |
0.1450 |
| Cl3 |
-1.5544 |
-0.1531 |
-0.0546 |
|
1.5533 |
-0.1676 |
-0.0408 |
| O4 |
2.2825 |
-0.0368 |
-0.1428 |
|
-2.2824 |
-0.0295 |
-0.1455 |
| H5 |
0.0273 |
1.2132 |
1.0289 |
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-0.0203 |
1.2783 |
0.9470 |
| H6 |
0.1630 |
1.3300 |
-0.7304 |
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-0.1518 |
1.2803 |
-0.8164 |
| H7 |
0.8944 |
-1.3824 |
0.4221 |
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-0.9054 |
-1.3452 |
0.5097 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5140 |
1.7754 |
2.3728 |
1.0878 |
1.0850 |
2.2312 |
| C2 |
1.5140 |
| 2.7247 |
1.2006 |
2.1351 |
2.1365 |
1.0994 |
| Cl3 |
1.7754 |
2.7247 |
| 3.8397 |
2.3542 |
2.3676 |
2.7812 |
| O4 |
2.3728 |
1.2006 |
3.8397 |
| 2.8322 |
2.5895 |
2.0141 |
| H5 |
1.0878 |
2.1351 |
2.3542 |
2.8322 |
| 1.7683 |
2.8031 |
| H6 |
1.0850 |
2.1365 |
2.3676 |
2.5895 |
1.7683 |
| 3.0365 |
| H7 |
2.2312 |
1.0994 |
2.7812 |
2.0141 |
2.8031 |
3.0365 |
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Maximum atom distance is 3.8397Å
between atoms Cl3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.449 |
|
C2 |
C1 |
Cl3 |
111.613 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.343 |
|
C2 |
C1 |
H5 |
109.203 |
|
C2 |
C1 |
H6 |
109.474 |
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Cl3 |
C1 |
H5 |
108.211 |
|
Cl3 |
C1 |
H6 |
109.348 |
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O4 |
C2 |
H7 |
122.193 |
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H5 |
C1 |
H6 |
108.944 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.