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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5249 |
0.0000 |
|
0.4850 |
0.2008 |
0.0000 |
| C2 |
1.4896 |
0.7138 |
0.0000 |
|
0.0897 |
1.6493 |
0.0000 |
| O3 |
-0.8188 |
1.3465 |
0.0000 |
|
1.5573 |
-0.2416 |
0.0000 |
| Cl4 |
-0.4658 |
-1.2032 |
0.0000 |
|
-0.9336 |
-0.8906 |
0.0000 |
| H5 |
1.7057 |
1.7734 |
0.0000 |
|
0.9861 |
2.2543 |
0.0000 |
| H6 |
1.9131 |
0.2386 |
0.8767 |
|
-0.5113 |
1.8589 |
0.8767 |
| H7 |
1.9131 |
0.2386 |
-0.8767 |
|
-0.5113 |
1.8589 |
-0.8767 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5015 |
1.1600 |
1.7898 |
2.1138 |
2.1238 |
2.1238 |
| C2 |
1.5015 |
| 2.3936 |
2.7383 |
1.0814 |
1.0834 |
1.0834 |
| O3 |
1.1600 |
2.3936 |
| 2.5740 |
2.5604 |
3.0756 |
3.0756 |
| Cl4 |
1.7898 |
2.7383 |
2.5740 |
| 3.6845 |
2.9166 |
2.9166 |
| H5 |
2.1138 |
1.0814 |
2.5604 |
3.6845 |
| 1.7796 |
1.7796 |
| H6 |
2.1238 |
1.0834 |
3.0756 |
2.9166 |
1.7796 |
| 1.7533 |
| H7 |
2.1238 |
1.0834 |
3.0756 |
2.9166 |
1.7796 |
1.7533 |
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Maximum atom distance is 3.6845Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
127.679 |
|
C2 |
C1 |
Cl4 |
112.311 |
|
O3 |
C1 |
Cl4 |
120.011 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
108.751 |
|
C1 |
C2 |
H6 |
109.430 |
|
C1 |
C2 |
H7 |
109.430 |
|
H5 |
C2 |
H6 |
110.588 |
|
H5 |
C2 |
H7 |
110.588 |
|
H6 |
C2 |
H7 |
108.038 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.