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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
B97D3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5533 |
0.0000 |
|
0.5176 |
0.1956 |
0.0000 |
C2 |
1.4952 |
0.7308 |
0.0000 |
|
0.1551 |
1.6570 |
0.0000 |
O3 |
-0.8486 |
1.3920 |
0.0000 |
|
1.6021 |
-0.3018 |
0.0000 |
Cl4 |
-0.4566 |
-1.2427 |
0.0000 |
|
-1.0011 |
-0.8663 |
0.0000 |
H5 |
1.7326 |
1.8007 |
0.0000 |
|
1.0721 |
2.2572 |
0.0000 |
H6 |
1.9236 |
0.2419 |
0.8852 |
|
-0.4536 |
1.8850 |
0.8852 |
H7 |
1.9236 |
0.2419 |
-0.8852 |
|
-0.4536 |
1.8850 |
-0.8852 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
C1 |
|
1.5057 |
1.1931 |
1.8531 |
2.1349 |
2.1403 |
2.1403 |
C2 |
1.5057 |
| 2.4353 |
2.7756 |
1.0959 |
1.0982 |
1.0982 |
O3 |
1.1931 |
2.4353 |
| 2.6636 |
2.6133 |
3.1291 |
3.1291 |
Cl4 |
1.8531 |
2.7756 |
2.6636 |
| 3.7489 |
2.9416 |
2.9416 |
H5 |
2.1349 |
1.0959 |
2.6133 |
3.7489 |
| 1.8027 |
1.8027 |
H6 |
2.1403 |
1.0982 |
3.1291 |
2.9416 |
1.8027 |
| 1.7704 |
H7 |
2.1403 |
1.0982 |
3.1291 |
2.9416 |
1.8027 |
1.7704 |
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Maximum atom distance is 3.7489Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
128.202 |
|
C2 |
C1 |
Cl4 |
111.267 |
O3 |
C1 |
Cl4 |
120.531 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.213 |
|
C1 |
C2 |
H6 |
109.672 |
C1 |
C2 |
H7 |
109.672 |
|
H5 |
C2 |
H6 |
110.418 |
H5 |
C2 |
H7 |
110.418 |
|
H6 |
C2 |
H7 |
107.426 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.