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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
B2PLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0978 |
-0.0240 |
0.5181 |
|
0.0970 |
-0.0160 |
0.5186 |
| C2 |
-0.7154 |
-1.2854 |
0.1962 |
|
-0.6702 |
-1.3081 |
0.2055 |
| H3 |
0.2258 |
0.0576 |
1.5960 |
|
0.2187 |
0.0794 |
1.5960 |
| Cl4 |
1.7411 |
-0.2582 |
-0.1681 |
|
1.7496 |
-0.1980 |
-0.1610 |
| Cl5 |
-0.6798 |
1.4524 |
-0.0573 |
|
-0.7305 |
1.4269 |
-0.0719 |
| O6 |
-1.7962 |
-1.2865 |
-0.3194 |
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-1.7487 |
-1.3519 |
-0.3130 |
| H7 |
-0.1921 |
-2.2095 |
0.5045 |
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-0.1155 |
-2.2104 |
0.5234 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5349 |
1.0885 |
1.7962 |
1.7650 |
2.4254 |
2.2047 |
| C2 |
1.5349 |
| 2.1561 |
2.6874 |
2.7497 |
1.1975 |
1.1059 |
| H3 |
1.0885 |
2.1561 |
| 2.3469 |
2.3449 |
3.0925 |
2.5506 |
| Cl4 |
1.7962 |
2.6874 |
2.3469 |
| 2.9663 |
3.6868 |
2.8279 |
| Cl5 |
1.7650 |
2.7497 |
2.3449 |
2.9663 |
| 2.9693 |
3.7367 |
| O6 |
2.4254 |
1.1975 |
3.0925 |
3.6868 |
2.9693 |
| 2.0258 |
| H7 |
2.2047 |
1.1059 |
2.5506 |
2.8279 |
3.7367 |
2.0258 |
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Maximum atom distance is 3.7367Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
124.700 |
|
C2 |
C1 |
Cl4 |
107.302 |
|
C2 |
C1 |
Cl5 |
112.680 |
|
Cl4 |
C1 |
Cl5 |
112.804 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.182 |
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C2 |
C1 |
H3 |
109.365 |
|
H3 |
C1 |
Cl4 |
106.292 |
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H3 |
C1 |
Cl5 |
108.176 |
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O6 |
C2 |
H7 |
123.116 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.