|
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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3962 |
-0.0197 |
0.0000 |
|
-0.0650 |
0.3908 |
-0.0197 |
| C2 |
-0.1727 |
1.4019 |
0.0000 |
|
0.0283 |
-0.1703 |
1.4019 |
| H3 |
1.5007 |
-0.0130 |
0.0000 |
|
-0.2463 |
1.4803 |
-0.0130 |
| Cl4 |
-0.1727 |
-0.8463 |
1.4941 |
|
1.5022 |
0.0748 |
-0.8463 |
| Cl5 |
-0.1727 |
-0.8463 |
-1.4941 |
|
-1.4455 |
-0.4155 |
-0.8463 |
| O6 |
0.5410 |
2.3822 |
0.0000 |
|
-0.0888 |
0.5337 |
2.3822 |
| H7 |
-1.2990 |
1.4362 |
0.0000 |
|
0.2132 |
-1.2814 |
1.4362 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
| C1 |
|
1.5312 |
1.1045 |
1.7998 |
1.7998 |
2.4062 |
2.2346 |
| C2 |
1.5312 |
| 2.1914 |
2.6994 |
2.6994 |
1.2126 |
1.1269 |
| H3 |
1.1045 |
2.1914 |
| 2.3931 |
2.3931 |
2.5803 |
3.1526 |
| Cl4 |
1.7998 |
2.6994 |
2.3931 |
| 2.9882 |
3.6283 |
2.9515 |
| Cl5 |
1.7998 |
2.6994 |
2.3931 |
2.9882 |
| 3.6283 |
2.9515 |
| O6 |
2.4062 |
1.2126 |
2.5803 |
3.6283 |
3.6283 |
| 2.0690 |
| H7 |
2.2346 |
1.1269 |
3.1526 |
2.9515 |
2.9515 |
2.0690 |
|
Maximum atom distance is 3.6283Å
between atoms Cl4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
122.131 |
|
C2 |
C1 |
Cl4 |
107.997 |
|
C2 |
C1 |
Cl5 |
107.997 |
|
Cl4 |
C1 |
Cl5 |
112.227 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.556 |
|
C2 |
C1 |
H3 |
111.466 |
|
H3 |
C1 |
Cl4 |
108.593 |
|
H3 |
C1 |
Cl5 |
108.593 |
|
O6 |
C2 |
H7 |
124.313 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.