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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
PBEPBE/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5506 |
0.0000 |
|
0.5163 |
0.1913 |
0.0000 |
C2 |
1.4914 |
0.7264 |
0.0000 |
|
0.1629 |
1.6508 |
0.0000 |
O3 |
-0.8504 |
1.3908 |
0.0000 |
|
1.5997 |
-0.3141 |
0.0000 |
Cl4 |
-0.4544 |
-1.2382 |
0.0000 |
|
-1.0032 |
-0.8564 |
0.0000 |
H5 |
1.7359 |
1.8044 |
0.0000 |
|
1.0887 |
2.2548 |
0.0000 |
H6 |
1.9220 |
0.2287 |
0.8909 |
|
-0.4534 |
1.8817 |
0.8909 |
H7 |
1.9220 |
0.2287 |
-0.8909 |
|
-0.4534 |
1.8817 |
-0.8909 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
Cl4 |
H5 |
H6 |
H7 |
C1 |
|
1.5017 |
1.1955 |
1.8456 |
2.1414 |
2.1428 |
2.1428 |
C2 |
1.5017 |
| 2.4342 |
2.7651 |
1.1054 |
1.1076 |
1.1076 |
O3 |
1.1955 |
2.4342 |
| 2.6587 |
2.6192 |
3.1354 |
3.1354 |
Cl4 |
1.8456 |
2.7651 |
2.6587 |
| 3.7490 |
2.9314 |
2.9314 |
H5 |
2.1414 |
1.1054 |
2.6192 |
3.7490 |
| 1.8196 |
1.8196 |
H6 |
2.1428 |
1.1076 |
3.1354 |
2.9314 |
1.8196 |
| 1.7818 |
H7 |
2.1428 |
1.1076 |
3.1354 |
2.9314 |
1.8196 |
1.7818 |
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Maximum atom distance is 3.7490Å
between atoms Cl4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
128.622 |
|
C2 |
C1 |
Cl4 |
110.976 |
O3 |
C1 |
Cl4 |
120.401 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.506 |
|
C1 |
C2 |
H6 |
109.482 |
C1 |
C2 |
H7 |
109.482 |
|
H5 |
C2 |
H6 |
110.619 |
H5 |
C2 |
H7 |
110.619 |
|
H6 |
C2 |
H7 |
107.093 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.