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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)
1A C1
1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N
B3LYP/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3361 |
0.2393 |
0.0000 |
|
0.1393 |
0.3059 |
0.2393 |
C2 |
-0.9351 |
1.0780 |
0.0000 |
|
-0.3874 |
-0.8511 |
1.0780 |
H3 |
1.2466 |
0.8328 |
0.0000 |
|
0.5164 |
1.1346 |
0.8328 |
Cl4 |
0.3361 |
-0.8163 |
1.5368 |
|
1.5380 |
-0.3307 |
-0.8163 |
Cl5 |
0.3361 |
-0.8163 |
-1.5368 |
|
-1.2595 |
0.9426 |
-0.8163 |
O6 |
-0.9010 |
2.3151 |
0.0000 |
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-0.3732 |
-0.8200 |
2.3151 |
H7 |
-1.8737 |
0.4981 |
0.0000 |
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-0.7762 |
-1.7054 |
0.4981 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5230 |
1.0869 |
1.8644 |
1.8644 |
2.4165 |
2.2250 |
C2 |
1.5230 |
| 2.1954 |
2.7507 |
2.7507 |
1.2376 |
1.1033 |
H3 |
1.0869 |
2.1954 |
| 2.4311 |
2.4311 |
2.6095 |
3.1382 |
Cl4 |
1.8644 |
2.7507 |
2.4311 |
| 3.0736 |
3.7011 |
2.9955 |
Cl5 |
1.8644 |
2.7507 |
2.4311 |
3.0736 |
| 3.7011 |
2.9955 |
O6 |
2.4165 |
1.2376 |
2.6095 |
3.7011 |
3.7011 |
| 2.0610 |
H7 |
2.2250 |
1.1033 |
3.1382 |
2.9955 |
2.9955 |
2.0610 |
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Maximum atom distance is 3.7011Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
121.838 |
|
C2 |
C1 |
Cl4 |
108.169 |
C2 |
C1 |
Cl5 |
108.169 |
|
Cl4 |
C1 |
Cl5 |
111.031 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
114.876 |
|
C2 |
C1 |
H3 |
113.482 |
H3 |
C1 |
Cl4 |
108.011 |
|
H3 |
C1 |
Cl5 |
108.011 |
O6 |
C2 |
H7 |
123.287 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.