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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)
1A C1
1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3862 |
-0.0183 |
0.0000 |
|
-0.0630 |
0.3811 |
-0.0183 |
| C2 |
-0.1708 |
1.4026 |
0.0000 |
|
0.0278 |
-0.1685 |
1.4026 |
| H3 |
1.4711 |
0.0023 |
0.0000 |
|
-0.2398 |
1.4514 |
0.0023 |
| Cl4 |
-0.1708 |
-0.8428 |
1.4810 |
|
1.4890 |
0.0729 |
-0.8428 |
| Cl5 |
-0.1708 |
-0.8428 |
-1.4810 |
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-1.4333 |
-0.4099 |
-0.8428 |
| O6 |
0.5395 |
2.3603 |
0.0000 |
|
-0.0879 |
0.5323 |
2.3603 |
| H7 |
-1.2740 |
1.4642 |
0.0000 |
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0.2077 |
-1.2569 |
1.4642 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5262 |
1.0851 |
1.7842 |
1.7842 |
2.3835 |
2.2258 |
| C2 |
1.5262 |
| 2.1579 |
2.6898 |
2.6898 |
1.1923 |
1.1049 |
| H3 |
1.0851 |
2.1579 |
| 2.3671 |
2.3671 |
2.5354 |
3.1101 |
| Cl4 |
1.7842 |
2.6898 |
2.3671 |
| 2.9620 |
3.5996 |
2.9551 |
| Cl5 |
1.7842 |
2.6898 |
2.3671 |
2.9620 |
| 3.5996 |
2.9551 |
| O6 |
2.3835 |
1.1923 |
2.5354 |
3.5996 |
3.5996 |
| 2.0228 |
| H7 |
2.2258 |
1.1049 |
3.1101 |
2.9551 |
2.9551 |
2.0228 |
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Maximum atom distance is 3.5996Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.033 |
|
C2 |
C1 |
Cl4 |
108.440 |
|
C2 |
C1 |
Cl5 |
108.440 |
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Cl4 |
C1 |
Cl5 |
112.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.598 |
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C2 |
C1 |
H3 |
110.318 |
|
H3 |
C1 |
Cl4 |
108.717 |
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H3 |
C1 |
Cl5 |
108.717 |
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O6 |
C2 |
H7 |
123.369 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.