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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5370 |
0.0000 |
|
0.5016 |
-0.1917 |
0.0000 |
C2 |
1.4808 |
0.7279 |
0.0000 |
|
1.2085 |
1.1235 |
0.0000 |
O3 |
-0.8421 |
1.3588 |
0.0000 |
|
0.9687 |
-1.2716 |
0.0000 |
Cl4 |
-0.4507 |
-1.2203 |
0.0000 |
|
-1.3008 |
0.0145 |
0.0000 |
H5 |
1.7028 |
1.7916 |
0.0000 |
|
2.2813 |
0.9513 |
0.0000 |
H6 |
1.9058 |
0.2470 |
0.8792 |
|
0.9109 |
1.6922 |
0.8792 |
H7 |
1.9058 |
0.2470 |
-0.8792 |
|
0.9109 |
1.6922 |
-0.8792 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
C1 |
|
1.4931 |
1.1766 |
1.8142 |
2.1151 |
2.1188 |
2.1188 |
C2 |
1.4931 |
| 2.4070 |
2.7434 |
1.0866 |
1.0886 |
1.0886 |
O3 |
1.1766 |
2.4070 |
| 2.6086 |
2.5815 |
3.0920 |
3.0920 |
Cl4 |
1.8142 |
2.7434 |
2.6086 |
| 3.7026 |
2.9119 |
2.9119 |
H5 |
2.1151 |
1.0866 |
2.5815 |
3.7026 |
| 1.7889 |
1.7889 |
H6 |
2.1188 |
1.0886 |
3.0920 |
2.9119 |
1.7889 |
| 1.7585 |
H7 |
2.1188 |
1.0886 |
3.0920 |
2.9119 |
1.7889 |
1.7585 |
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Maximum atom distance is 3.7026Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
128.354 |
|
C2 |
C1 |
Cl4 |
111.733 |
O3 |
C1 |
Cl4 |
119.913 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.138 |
|
C1 |
C2 |
H6 |
109.313 |
C1 |
C2 |
H7 |
109.313 |
|
H5 |
C2 |
H6 |
110.653 |
H5 |
C2 |
H7 |
110.653 |
|
H6 |
C2 |
H7 |
107.741 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.