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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
CCSD(T)/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1000 |
-0.0159 |
0.5281 |
|
-0.0949 |
0.0158 |
-0.5290 |
C2 |
-0.6989 |
-1.2825 |
0.2089 |
|
0.6985 |
1.2838 |
-0.2021 |
H3 |
0.2350 |
0.0723 |
1.6040 |
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-0.2193 |
-0.0727 |
-1.6062 |
Cl4 |
1.7265 |
-0.2507 |
-0.1724 |
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-1.7286 |
0.2475 |
0.1557 |
Cl5 |
-0.6836 |
1.4424 |
-0.0584 |
|
0.6857 |
-1.4412 |
0.0650 |
O6 |
-1.7741 |
-1.2922 |
-0.3281 |
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1.7684 |
1.2955 |
0.3454 |
H7 |
-0.1794 |
-2.2038 |
0.5230 |
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0.1803 |
2.2042 |
-0.5211 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5311 |
1.0879 |
1.7864 |
1.7564 |
2.4237 |
2.2057 |
C2 |
1.5311 |
| 2.1573 |
2.6632 |
2.7380 |
1.2019 |
1.1033 |
H3 |
1.0879 |
2.1573 |
| 2.3419 |
2.3419 |
3.1035 |
2.5537 |
Cl4 |
1.7864 |
2.6632 |
2.3419 |
| 2.9476 |
3.6556 |
2.8162 |
Cl5 |
1.7564 |
2.7380 |
2.3419 |
2.9476 |
| 2.9564 |
3.7266 |
O6 |
2.4237 |
1.2019 |
3.1035 |
3.6556 |
2.9564 |
| 2.0245 |
H7 |
2.2057 |
1.1033 |
2.5537 |
2.8162 |
3.7266 |
2.0245 |
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Maximum atom distance is 3.7266Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.515 |
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C2 |
C1 |
Cl4 |
106.537 |
C2 |
C1 |
Cl5 |
112.610 |
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Cl4 |
C1 |
Cl5 |
112.607 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.692 |
|
C2 |
C1 |
H3 |
109.754 |
H3 |
C1 |
Cl4 |
106.588 |
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H3 |
C1 |
Cl5 |
108.555 |
O6 |
C2 |
H7 |
122.793 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.