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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 CH3COCl (Acetyl Chloride)
1A' CS
1910171554
InChI=1S/C2H3ClO/c1-2(3)4/h1H3 INChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5656 |
0.0000 |
|
0.5283 |
0.2019 |
0.0000 |
| C2 |
1.5438 |
0.7165 |
0.0000 |
|
0.1182 |
1.6978 |
0.0000 |
| O3 |
-0.8646 |
1.4427 |
0.0000 |
|
1.6563 |
-0.2927 |
0.0000 |
| Cl4 |
-0.4747 |
-1.2629 |
0.0000 |
|
-1.0102 |
-0.8942 |
0.0000 |
| H5 |
1.8082 |
1.7861 |
0.0000 |
|
1.0230 |
2.3266 |
0.0000 |
| H6 |
1.9584 |
0.2245 |
0.8952 |
|
-0.4893 |
1.9095 |
0.8952 |
| H7 |
1.9584 |
0.2245 |
-0.8952 |
|
-0.4893 |
1.9095 |
-0.8952 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5511 |
1.2316 |
1.8891 |
2.1815 |
2.1801 |
2.1801 |
| C2 |
1.5511 |
| 2.5155 |
2.8270 |
1.1018 |
1.1024 |
1.1024 |
| O3 |
1.2316 |
2.5155 |
| 2.7335 |
2.6948 |
3.2023 |
3.2023 |
| Cl4 |
1.8891 |
2.8270 |
2.7335 |
| 3.8089 |
2.9889 |
2.9889 |
| H5 |
2.1815 |
1.1018 |
2.6948 |
3.8089 |
| 1.8062 |
1.8062 |
| H6 |
2.1801 |
1.1024 |
3.2023 |
2.9889 |
1.8062 |
| 1.7903 |
| H7 |
2.1801 |
1.1024 |
3.2023 |
2.9889 |
1.8062 |
1.7903 |
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Maximum atom distance is 3.8089Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
129.008 |
|
C2 |
C1 |
Cl4 |
110.137 |
|
O3 |
C1 |
Cl4 |
120.855 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.468 |
|
C1 |
C2 |
H6 |
109.325 |
|
C1 |
C2 |
H7 |
109.325 |
|
H5 |
C2 |
H6 |
110.058 |
|
H5 |
C2 |
H7 |
110.058 |
|
H6 |
C2 |
H7 |
108.588 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.