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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
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5306 |
0.0000 |
|
0.4962 |
-0.1879 |
0.0000 |
| C2 |
1.4830 |
0.7162 |
0.0000 |
|
1.1949 |
1.1333 |
0.0000 |
| O3 |
-0.8375 |
1.3674 |
0.0000 |
|
0.9823 |
-1.2674 |
0.0000 |
| Cl4 |
-0.4550 |
-1.2160 |
0.0000 |
|
-1.2983 |
0.0050 |
0.0000 |
| H5 |
1.7104 |
1.7812 |
0.0000 |
|
2.2714 |
0.9690 |
0.0000 |
| H6 |
1.9135 |
0.2354 |
0.8803 |
|
0.8976 |
1.7062 |
0.8803 |
| H7 |
1.9135 |
0.2354 |
-0.8803 |
|
0.8976 |
1.7062 |
-0.8803 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4945 |
1.1839 |
1.8049 |
2.1188 |
2.1268 |
2.1268 |
| C2 |
1.4945 |
| 2.4102 |
2.7366 |
1.0890 |
1.0915 |
1.0915 |
| O3 |
1.1839 |
2.4102 |
| 2.6116 |
2.5813 |
3.1023 |
3.1023 |
| Cl4 |
1.8049 |
2.7366 |
2.6116 |
| 3.6976 |
2.9139 |
2.9139 |
| H5 |
2.1188 |
1.0890 |
2.5813 |
3.6976 |
| 1.7904 |
1.7904 |
| H6 |
2.1268 |
1.0915 |
3.1023 |
2.9139 |
1.7904 |
| 1.7606 |
| H7 |
2.1268 |
1.0915 |
3.1023 |
2.9139 |
1.7904 |
1.7606 |
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Maximum atom distance is 3.6976Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
127.893 |
|
C2 |
C1 |
Cl4 |
111.733 |
|
O3 |
C1 |
Cl4 |
120.374 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.188 |
|
C1 |
C2 |
H6 |
109.672 |
|
C1 |
C2 |
H7 |
109.672 |
|
H5 |
C2 |
H6 |
110.389 |
|
H5 |
C2 |
H7 |
110.389 |
|
H6 |
C2 |
H7 |
107.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.