|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHCl2CHO (dichloroacetaldehyde)
1A C1
1910171554
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H INChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N
SVWN/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3931 |
-0.0256 |
0.0000 |
|
-0.0639 |
0.3878 |
-0.0256 |
C2 |
-0.1701 |
1.3727 |
0.0000 |
|
0.0277 |
-0.1678 |
1.3727 |
H3 |
1.4902 |
0.0001 |
0.0000 |
|
-0.2424 |
1.4704 |
0.0001 |
Cl4 |
-0.1701 |
-0.8304 |
1.4686 |
|
1.4767 |
0.0711 |
-0.8304 |
Cl5 |
-0.1701 |
-0.8304 |
-1.4686 |
|
-1.4214 |
-0.4067 |
-0.8304 |
O6 |
0.5308 |
2.3432 |
0.0000 |
|
-0.0863 |
0.5237 |
2.3432 |
H7 |
-1.2907 |
1.4045 |
0.0000 |
|
0.2100 |
-1.2735 |
1.4045 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 |
|
1.5075 |
1.0975 |
1.7668 |
1.7668 |
2.3728 |
2.2091 |
C2 |
1.5075 |
| 2.1542 |
2.6476 |
2.6476 |
1.1971 |
1.1211 |
H3 |
1.0975 |
2.1542 |
| 2.3671 |
2.3671 |
2.5318 |
3.1154 |
Cl4 |
1.7668 |
2.6476 |
2.3671 |
| 2.9372 |
3.5664 |
2.8995 |
Cl5 |
1.7668 |
2.6476 |
2.3671 |
2.9372 |
| 3.5664 |
2.8995 |
O6 |
2.3728 |
1.1971 |
2.5318 |
3.5664 |
3.5664 |
| 2.0492 |
H7 |
2.2091 |
1.1211 |
3.1154 |
2.8995 |
2.8995 |
2.0492 |
|
Maximum atom distance is 3.5664Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
122.226 |
|
C2 |
C1 |
Cl4 |
107.662 |
C2 |
C1 |
Cl5 |
107.662 |
|
Cl4 |
C1 |
Cl5 |
112.450 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
113.562 |
|
C2 |
C1 |
H3 |
110.590 |
H3 |
C1 |
Cl4 |
109.231 |
|
H3 |
C1 |
Cl5 |
109.231 |
O6 |
C2 |
H7 |
124.212 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.