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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
B3PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3441 |
0.2145 |
0.0000 |
|
-0.0557 |
0.3396 |
0.2145 |
C2 |
-0.9390 |
1.0509 |
0.0000 |
|
0.1519 |
-0.9266 |
1.0509 |
H3 |
1.2279 |
0.8495 |
0.0000 |
|
-0.1986 |
1.2117 |
0.8495 |
Cl4 |
0.3441 |
-0.7954 |
1.4841 |
|
1.4089 |
0.5796 |
-0.7954 |
Cl5 |
0.3441 |
-0.7954 |
-1.4841 |
|
-1.5202 |
0.0995 |
-0.7954 |
O6 |
-0.9395 |
2.2728 |
0.0000 |
|
0.1520 |
-0.9271 |
2.2728 |
H7 |
-1.8429 |
0.4204 |
0.0000 |
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0.2981 |
-1.8187 |
0.4204 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5316 |
1.0883 |
1.7951 |
1.7951 |
2.4258 |
2.1967 |
C2 |
1.5316 |
| 2.1762 |
2.6940 |
2.6940 |
1.2219 |
1.1021 |
H3 |
1.0883 |
2.1762 |
| 2.3852 |
2.3852 |
2.5930 |
3.1007 |
Cl4 |
1.7951 |
2.6940 |
2.3852 |
| 2.9682 |
3.6420 |
2.9093 |
Cl5 |
1.7951 |
2.6940 |
2.3852 |
2.9682 |
| 3.6420 |
2.9093 |
O6 |
2.4258 |
1.2219 |
2.5930 |
3.6420 |
3.6420 |
| 2.0610 |
H7 |
2.1967 |
1.1021 |
3.1007 |
2.9093 |
2.9093 |
2.0610 |
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Maximum atom distance is 3.6420Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
123.126 |
|
C2 |
C1 |
Cl4 |
107.892 |
C2 |
C1 |
Cl5 |
107.892 |
|
Cl4 |
C1 |
Cl5 |
111.531 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.004 |
|
C2 |
C1 |
H3 |
111.202 |
H3 |
C1 |
Cl4 |
109.164 |
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H3 |
C1 |
Cl5 |
109.164 |
O6 |
C2 |
H7 |
124.869 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.