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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
PBEPBE/aug-cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0915 |
-0.0033 |
0.5316 |
|
0.0896 |
0.0050 |
0.5319 |
C2 |
-0.6673 |
-1.3015 |
0.2269 |
|
-0.6215 |
-1.3221 |
0.2373 |
H3 |
0.2380 |
0.1038 |
1.6139 |
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0.2285 |
0.1276 |
1.6135 |
Cl4 |
1.7396 |
-0.2167 |
-0.1756 |
|
1.7468 |
-0.1564 |
-0.1680 |
Cl5 |
-0.7312 |
1.4432 |
-0.0602 |
|
-0.7817 |
1.4156 |
-0.0764 |
O6 |
-1.7257 |
-1.3654 |
-0.3440 |
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-1.6750 |
-1.4291 |
-0.3363 |
H7 |
-0.1195 |
-2.2021 |
0.5954 |
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-0.0434 |
-2.1992 |
0.6162 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5342 |
1.0974 |
1.8061 |
1.7662 |
2.4339 |
2.2098 |
C2 |
1.5342 |
| 2.1721 |
2.6706 |
2.7604 |
1.2043 |
1.1167 |
H3 |
1.0974 |
2.1721 |
| 2.3579 |
2.3529 |
3.1381 |
2.5460 |
Cl4 |
1.8061 |
2.6706 |
2.3579 |
| 2.9788 |
3.6546 |
2.8271 |
Cl5 |
1.7662 |
2.7604 |
2.3529 |
2.9788 |
| 2.9929 |
3.7539 |
O6 |
2.4339 |
1.2043 |
3.1381 |
3.6546 |
2.9929 |
| 2.0402 |
H7 |
2.2098 |
1.1167 |
2.5460 |
2.8271 |
3.7539 |
2.0402 |
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Maximum atom distance is 3.7539Å
between atoms Cl5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
125.013 |
|
C2 |
C1 |
Cl4 |
105.879 |
C2 |
C1 |
Cl5 |
113.333 |
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Cl4 |
C1 |
Cl5 |
112.991 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.980 |
|
C2 |
C1 |
H3 |
110.152 |
H3 |
C1 |
Cl4 |
106.011 |
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H3 |
C1 |
Cl5 |
108.224 |
O6 |
C2 |
H7 |
123.007 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.