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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 CHCl2CHO (dichloroacetaldehyde)
1910171554
QCISD/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0965 |
-0.0332 |
0.5237 |
|
0.0961 |
-0.0256 |
0.5242 |
| C2 |
-0.7343 |
-1.2838 |
0.1837 |
|
-0.6884 |
-1.3078 |
0.1919 |
| H3 |
0.2239 |
0.0466 |
1.6130 |
|
0.2172 |
0.0673 |
1.6132 |
| Cl4 |
1.7437 |
-0.2812 |
-0.1671 |
|
1.7531 |
-0.2199 |
-0.1601 |
| Cl5 |
-0.6536 |
1.4662 |
-0.0585 |
|
-0.7055 |
1.4414 |
-0.0719 |
| O6 |
-1.8391 |
-1.2571 |
-0.3090 |
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-1.7920 |
-1.3245 |
-0.3041 |
| H7 |
-0.2165 |
-2.2338 |
0.4502 |
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-0.1378 |
-2.2365 |
0.4674 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5395 |
1.0996 |
1.8033 |
1.7748 |
2.4368 |
2.2240 |
| C2 |
1.5395 |
| 2.1751 |
2.6961 |
2.7619 |
1.2100 |
1.1142 |
| H3 |
1.0996 |
2.1751 |
| 2.3635 |
2.3620 |
3.1065 |
2.5974 |
| Cl4 |
1.8033 |
2.6961 |
2.3635 |
| 2.9686 |
3.7161 |
2.8348 |
| Cl5 |
1.7748 |
2.7619 |
2.3620 |
2.9686 |
| 2.9807 |
3.7603 |
| O6 |
2.4368 |
1.2100 |
3.1065 |
3.7161 |
2.9807 |
| 2.0404 |
| H7 |
2.2240 |
1.1142 |
2.5974 |
2.8348 |
3.7603 |
2.0404 |
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Maximum atom distance is 3.7603Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.383 |
|
C2 |
C1 |
Cl4 |
107.253 |
|
C2 |
C1 |
Cl5 |
112.694 |
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Cl4 |
C1 |
Cl5 |
112.122 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.893 |
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C2 |
C1 |
H3 |
109.893 |
|
H3 |
C1 |
Cl4 |
106.481 |
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H3 |
C1 |
Cl5 |
108.214 |
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O6 |
C2 |
H7 |
122.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.