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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)
1910171554
CCD/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0978 |
-0.0220 |
0.5225 |
|
0.0969 |
-0.0137 |
0.5230 |
C2 |
-0.6945 |
-1.2887 |
0.2057 |
|
-0.6485 |
-1.3109 |
0.2156 |
H3 |
0.2210 |
0.0611 |
1.5989 |
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0.2136 |
0.0836 |
1.5989 |
Cl4 |
1.7358 |
-0.2402 |
-0.1703 |
|
1.7438 |
-0.1794 |
-0.1632 |
Cl5 |
-0.6978 |
1.4448 |
-0.0572 |
|
-0.7489 |
1.4183 |
-0.0725 |
O6 |
-1.7636 |
-1.3086 |
-0.3288 |
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-1.7146 |
-1.3739 |
-0.3216 |
H7 |
-0.1780 |
-2.2058 |
0.5301 |
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-0.1006 |
-2.2058 |
0.5499 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5273 |
1.0866 |
1.7919 |
1.7665 |
2.4176 |
2.2011 |
C2 |
1.5273 |
| 2.1450 |
2.6734 |
2.7461 |
1.1955 |
1.1014 |
H3 |
1.0866 |
2.1450 |
| 2.3486 |
2.3455 |
3.0872 |
2.5378 |
Cl4 |
1.7919 |
2.6734 |
2.3486 |
| 2.9621 |
3.6623 |
2.8314 |
Cl5 |
1.7665 |
2.7461 |
2.3455 |
2.9621 |
| 2.9649 |
3.7339 |
O6 |
2.4176 |
1.1955 |
3.0872 |
3.6623 |
2.9649 |
| 2.0142 |
H7 |
2.2011 |
1.1014 |
2.5378 |
2.8314 |
3.7339 |
2.0142 |
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Maximum atom distance is 3.7339Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.780 |
|
C2 |
C1 |
Cl4 |
107.039 |
C2 |
C1 |
Cl5 |
112.768 |
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Cl4 |
C1 |
Cl5 |
112.700 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.721 |
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C2 |
C1 |
H3 |
109.132 |
H3 |
C1 |
Cl4 |
106.780 |
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H3 |
C1 |
Cl5 |
108.217 |
O6 |
C2 |
H7 |
122.497 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.