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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
Maximum atom distance is 3.7026Å 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 128.354 C2 C1 Cl4 111.733
O3 C1 Cl4 119.913
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.