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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
Maximum atom distance is 3.7490Å between atoms Cl4 and H5.
picture of Acetyl Chloride
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
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.